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1340 |
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1380 |
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1381 |
|
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1382 |
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1382 |
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1383 |
|
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b(As)38 b(an)f(example,)j(com-)-150 4088 y(pare)27 b(TIP3P)f(or)h |
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3987 y(prop)r(erties)g(or)g(of)g(computer)g(time.)68 |
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1393 |
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1394 |
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> |
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4464 y(mo)r(del)36 b(that)g(succeeds)f(in)g(b)r(oth)h(retaining)f |
1393 |
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|
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1399 |
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1400 |
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1401 |
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b(Electronic)25 b(mail:)k(gezelter@nd.edu)2042 2156 y |
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Ft(Luzar.)2275 2126 y Fm(6)o(,7)2403 2156 y Ft(SSD)42 |
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4846 y Fu(The)e(Soft)h(Stic)n(ky)f(Dip)r(ole)h(\(SSD\))g(w)n(ater)f(mo) |
1398 |
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r(del)g(w)n(as)f(dev)n(el-)-150 4942 y(op)r(ed)37 b(b)n(y)h(Ic)n(hiy)n |
1399 |
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1400 |
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1401 |
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5384 a Fl(\003)-23 5407 y Fk(Corresp)r(onding)24 b(author.)55 |
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> |
b(Electronic)25 b(mail:)k(gezelter@nd.edu)2042 2150 y |
1404 |
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1408 |
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1409 |
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1410 |
|
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1411 |
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1412 |
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1417 |
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1422 |
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< |
(v)n(ector)f(b)r(et)n(w)n(een)h(molecules)2042 3095 y |
1426 |
< |
Fl(i)44 b Ft(and)35 b Fl(j)48 b Ft(with)36 b(magnitude)f(equal)g(to)g |
1427 |
< |
(the)h(distance)f Fi(r)3823 3107 y Fh(i)3851 3095 y Fi(j)5 |
1428 |
< |
b Ft(,)37 b(and)2042 3190 y Fg(\012)2111 3202 y Fh(i)2175 |
1429 |
< |
3190 y Ft(and)g Fg(\012)2415 3202 y Fh(j)2486 3190 y |
1430 |
< |
Ft(represen)n(t)f(the)h(orien)n(tations)e(of)i(the)g(resp)r(ectiv)n(e) |
1431 |
< |
2042 3286 y(molecules.)47 b(The)32 b(Lennard-Jones,)e(dip)r(ole,)i(and) |
1432 |
< |
f(stic)n(ky)g(parts)2042 3381 y(of)c(the)h(p)r(oten)n(tial)g(are)e |
1411 |
> |
2532 y(b)r(et)n(w)n(een)24 b(t)n(w)n(o)f(SSD)i(w)n(ater)d(molecules)i |
1412 |
> |
Fm(i)33 b Fu(and)24 b Fm(j)36 b Fu(is)24 b(giv)n(en)f(b)n(y)h(the)2042 |
1413 |
> |
2628 y(p)r(oten)n(tial)2083 2815 y Fj(u)2131 2827 y Fi(ij)2212 |
1414 |
> |
2815 y Fu(=)f Fj(u)2348 2781 y Fi(LJ)2348 2836 y(ij)2439 |
1415 |
> |
2815 y Fu(\()p Fj(r)2508 2827 y Fi(ij)2568 2815 y Fu(\))29 |
1416 |
> |
b(+)7 b Fj(u)2749 2775 y Fi(dp)2749 2838 y(ij)2822 2815 |
1417 |
> |
y Fu(\()p Fh(r)2893 2827 y Fi(ij)2952 2815 y Fj(;)14 |
1418 |
> |
b Fh(\012)3058 2827 y Fi(i)3085 2815 y Fj(;)g Fh(\012)3191 |
1419 |
> |
2827 y Fi(j)3226 2815 y Fu(\))30 b(+)7 b Fj(u)3408 2775 |
1420 |
> |
y Fi(sp)3408 2838 y(ij)3477 2815 y Fu(\()p Fh(r)3548 |
1421 |
> |
2827 y Fi(ij)3607 2815 y Fj(;)14 b Fh(\012)3713 2827 |
1422 |
> |
y Fi(i)3740 2815 y Fj(;)g Fh(\012)3846 2827 y Fi(j)3881 |
1423 |
> |
2815 y Fu(\))p Fj(;)42 b Fu(\(1\))2042 2994 y(where)36 |
1424 |
> |
b(the)i Fh(r)2483 3006 y Fi(ij)2578 2994 y Fu(is)f(the)g(p)r(osition)g |
1425 |
> |
(v)n(ector)f(b)r(et)n(w)n(een)h(molecules)2042 3089 y |
1426 |
> |
Fm(i)44 b Fu(and)35 b Fm(j)48 b Fu(with)36 b(magnitude)f(equal)g(to)g |
1427 |
> |
(the)h(distance)f Fj(r)3823 3101 y Fi(i)3851 3089 y Fj(j)5 |
1428 |
> |
b Fu(,)37 b(and)2042 3185 y Fh(\012)2111 3197 y Fi(i)2175 |
1429 |
> |
3185 y Fu(and)g Fh(\012)2415 3197 y Fi(j)2486 3185 y |
1430 |
> |
Fu(represen)n(t)f(the)h(orien)n(tations)e(of)i(the)g(resp)r(ectiv)n(e) |
1431 |
> |
2042 3280 y(molecules.)47 b(The)32 b(Lennard-Jones,)e(dip)r(ole,)i(and) |
1432 |
> |
f(stic)n(ky)g(parts)2042 3376 y(of)c(the)h(p)r(oten)n(tial)g(are)e |
1433 |
|
(giving)h(b)n(y)h(the)g(follo)n(wing)e(equations,)2404 |
1434 |
< |
3634 y Fi(u)2452 3600 y Fh(LJ)2452 3654 y(ij)2543 3634 |
1435 |
< |
y Ft(\()p Fi(r)2612 3646 y Fh(ij)2671 3634 y Ft(\))e(=)e(4)p |
1436 |
< |
Fi(\017)2904 3492 y Ff(")2952 3517 y(\022)3046 3578 y |
1437 |
< |
Fi(\033)p 3023 3615 96 4 v 3023 3691 a(r)3060 3703 y |
1438 |
< |
Fh(ij)3129 3517 y Ff(\023)3190 3534 y Fm(12)3279 3634 |
1439 |
< |
y Fe(\000)3362 3517 y Ff(\022)3455 3578 y Fi(\033)p 3433 |
1440 |
< |
3615 V 3433 3691 a(r)3470 3703 y Fh(ij)3539 3517 y Ff(\023)3600 |
1441 |
< |
3534 y Fm(6)3637 3492 y Ff(#)3699 3634 y Fi(;)256 b Ft(\(2\))2398 |
1442 |
< |
4038 y Fi(u)2446 3998 y Fh(dp)2446 4061 y(ij)2542 4038 |
1443 |
< |
y Ft(=)2639 3974 y Fd(\026)2698 3995 y Fh(i)2744 3974 |
1444 |
< |
y Fe(\001)19 b Fd(\026)2844 3995 y Fh(j)p 2639 4019 241 |
1445 |
< |
4 v 2711 4095 a Fi(r)2750 4067 y Fm(3)2748 4118 y Fh(ij)2908 |
1446 |
< |
4038 y Fe(\000)3001 3974 y Ft(3\()p Fd(\026)3133 3995 |
1447 |
< |
y Fh(i)3179 3974 y Fe(\001)g Fg(r)3260 3986 y Fh(ij)3319 |
1448 |
< |
3974 y Ft(\)\()p Fd(\026)3442 3995 y Fh(j)3495 3974 y |
1449 |
< |
Fe(\001)g Fg(r)3576 3986 y Fh(ij)3635 3974 y Ft(\))p |
1450 |
< |
3001 4019 667 4 v 3286 4095 a Fi(r)3325 4067 y Fm(5)3323 |
1451 |
< |
4118 y Fh(ij)3705 4038 y Fi(;)250 b Ft(\(3\))2271 4396 |
1452 |
< |
y Fi(u)2319 4356 y Fh(sp)2319 4419 y(ij)2388 4396 y Ft(\()p |
1453 |
< |
Fg(r)2459 4408 y Fh(ij)2518 4396 y Fi(;)14 b Fg(\012)2624 |
1454 |
< |
4408 y Fh(i)2652 4396 y Fi(;)g Fg(\012)2757 4408 y Fh(j)2792 |
1455 |
< |
4396 y Ft(\))24 b(=)2945 4340 y Fi(\027)2986 4352 y Fm(0)p |
1456 |
< |
2945 4377 79 4 v 2964 4453 a Ft(2)3034 4396 y([)p Fi(s)p |
1457 |
< |
Ft(\()p Fi(r)3165 4408 y Fh(ij)3224 4396 y Ft(\))p Fi(w)r |
1458 |
< |
Ft(\()p Fg(r)3388 4408 y Fh(ij)3448 4396 y Fi(;)14 b |
1459 |
< |
Fg(\012)3554 4408 y Fh(i)3581 4396 y Fi(;)g Fg(\012)3687 |
1460 |
< |
4408 y Fh(j)3722 4396 y Ft(\))2954 4553 y(+)k Fi(s)3076 |
1461 |
< |
4519 y Fs(0)3099 4553 y Ft(\()p Fi(r)3168 4565 y Fh(ij)3227 |
1462 |
< |
4553 y Ft(\))p Fi(w)3320 4519 y Fs(0)3345 4553 y Ft(\()p |
1463 |
< |
Fg(r)3416 4565 y Fh(ij)3475 4553 y Fi(;)c Fg(\012)3581 |
1464 |
< |
4565 y Fh(i)3608 4553 y Fi(;)g Fg(\012)3714 4565 y Fh(j)3749 |
1465 |
< |
4553 y Ft(\)])28 b Fi(;)3978 4464 y Ft(\(4\))2042 4731 |
1466 |
< |
y(where)h Fd(\026)2343 4751 y Fh(i)2400 4731 y Ft(and)g |
1467 |
< |
Fd(\026)2622 4751 y Fh(j)2687 4731 y Ft(are)f(the)i(dip)r(ole)g(unit)g |
1468 |
< |
(v)n(ectors)e(of)i(particles)2042 4826 y Fl(i)35 b Ft(and)27 |
1469 |
< |
b Fl(j)39 b Ft(with)27 b(magnitude)g(2.35)e(D,)i Fi(\027)3253 |
1470 |
< |
4838 y Fm(0)3317 4826 y Ft(scales)f(the)h(strength)f(of)2042 |
1471 |
< |
4922 y(the)j(o)n(v)n(erall)d(stic)n(ky)i(p)r(oten)n(tial,)h |
1472 |
< |
Fi(s)g Ft(and)f Fi(s)3335 4891 y Fs(0)3387 4922 y Ft(are)g(cubic)h |
1473 |
< |
(switc)n(hing)2042 5017 y(functions.)71 b(The)39 b Fi(w)j |
1474 |
< |
Ft(and)d Fi(w)2983 4987 y Fs(0)3046 5017 y Ft(functions)h(tak)n(e)e |
1475 |
< |
(the)h(follo)n(wing)2042 5112 y(forms,)2362 5291 y Fi(w)r |
1476 |
< |
Ft(\()p Fg(r)2494 5303 y Fh(ij)2554 5291 y Fi(;)14 b |
1477 |
< |
Fg(\012)2659 5303 y Fh(i)2687 5291 y Fi(;)g Fg(\012)2793 |
1478 |
< |
5303 y Fh(j)2828 5291 y Ft(\))23 b(=)g(sin)14 b Fi(\022)3126 |
1479 |
< |
5303 y Fh(ij)3198 5291 y Ft(sin)g(2)p Fi(\022)3395 5303 |
1480 |
< |
y Fh(ij)3467 5291 y Ft(cos)f(2)p Fi(\036)3683 5303 y |
1481 |
< |
Fh(ij)3741 5291 y Fi(;)214 b Ft(\(5\))2083 5561 y Fi(w)2144 |
1482 |
< |
5527 y Fs(0)2168 5561 y Ft(\()p Fg(r)2239 5573 y Fh(ij)2298 |
1483 |
< |
5561 y Fi(;)14 b Fg(\012)2404 5573 y Fh(i)2432 5561 y |
1484 |
< |
Fi(;)g Fg(\012)2538 5573 y Fh(j)2573 5561 y Ft(\))23 |
1485 |
< |
b(=)g(\(cos)13 b Fi(\022)2912 5573 y Fh(ij)2978 5561 |
1486 |
< |
y Fe(\000)7 b Ft(0)p Fi(:)p Ft(6\))3189 5527 y Fm(2)3225 |
1487 |
< |
5561 y Ft(\(cos)14 b Fi(\022)3422 5573 y Fh(ij)3488 5561 |
1488 |
< |
y Ft(+)7 b(0)p Fi(:)p Ft(8\))3699 5527 y Fm(2)3743 5561 |
1489 |
< |
y Fe(\000)g Fi(w)3876 5527 y Fm(0)3913 5561 y Fi(;)42 |
1490 |
< |
b Ft(\(6\))p eop |
1434 |
> |
3628 y Fj(u)2452 3594 y Fi(LJ)2452 3649 y(ij)2543 3628 |
1435 |
> |
y Fu(\()p Fj(r)2612 3640 y Fi(ij)2671 3628 y Fu(\))e(=)e(4)p |
1436 |
> |
Fj(\017)2904 3486 y Fg(")2952 3511 y(\022)3046 3572 y |
1437 |
> |
Fj(\033)p 3023 3609 96 4 v 3023 3685 a(r)3060 3697 y |
1438 |
> |
Fi(ij)3129 3511 y Fg(\023)3190 3529 y Fn(12)3279 3628 |
1439 |
> |
y Ff(\000)3362 3511 y Fg(\022)3455 3572 y Fj(\033)p 3433 |
1440 |
> |
3609 V 3433 3685 a(r)3470 3697 y Fi(ij)3539 3511 y Fg(\023)3600 |
1441 |
> |
3529 y Fn(6)3637 3486 y Fg(#)3699 3628 y Fj(;)256 b Fu(\(2\))2398 |
1442 |
> |
4033 y Fj(u)2446 3993 y Fi(dp)2446 4056 y(ij)2542 4033 |
1443 |
> |
y Fu(=)2639 3969 y Fe(\026)2698 3989 y Fi(i)2744 3969 |
1444 |
> |
y Ff(\001)19 b Fe(\026)2844 3989 y Fi(j)p 2639 4014 241 |
1445 |
> |
4 v 2711 4090 a Fj(r)2750 4061 y Fn(3)2748 4113 y Fi(ij)2908 |
1446 |
> |
4033 y Ff(\000)3001 3969 y Fu(3\()p Fe(\026)3133 3989 |
1447 |
> |
y Fi(i)3179 3969 y Ff(\001)g Fh(r)3260 3981 y Fi(ij)3319 |
1448 |
> |
3969 y Fu(\)\()p Fe(\026)3442 3989 y Fi(j)3495 3969 y |
1449 |
> |
Ff(\001)g Fh(r)3576 3981 y Fi(ij)3635 3969 y Fu(\))p |
1450 |
> |
3001 4014 667 4 v 3286 4090 a Fj(r)3325 4061 y Fn(5)3323 |
1451 |
> |
4113 y Fi(ij)3705 4033 y Fj(;)250 b Fu(\(3\))2271 4390 |
1452 |
> |
y Fj(u)2319 4351 y Fi(sp)2319 4414 y(ij)2388 4390 y Fu(\()p |
1453 |
> |
Fh(r)2459 4402 y Fi(ij)2518 4390 y Fj(;)14 b Fh(\012)2624 |
1454 |
> |
4402 y Fi(i)2652 4390 y Fj(;)g Fh(\012)2757 4402 y Fi(j)2792 |
1455 |
> |
4390 y Fu(\))24 b(=)2945 4334 y Fj(\027)2986 4346 y Fn(0)p |
1456 |
> |
2945 4371 79 4 v 2964 4447 a Fu(2)3034 4390 y([)p Fj(s)p |
1457 |
> |
Fu(\()p Fj(r)3165 4402 y Fi(ij)3224 4390 y Fu(\))p Fj(w)r |
1458 |
> |
Fu(\()p Fh(r)3388 4402 y Fi(ij)3448 4390 y Fj(;)14 b |
1459 |
> |
Fh(\012)3554 4402 y Fi(i)3581 4390 y Fj(;)g Fh(\012)3687 |
1460 |
> |
4402 y Fi(j)3722 4390 y Fu(\))2954 4547 y(+)k Fj(s)3076 |
1461 |
> |
4513 y Ft(0)3099 4547 y Fu(\()p Fj(r)3168 4559 y Fi(ij)3227 |
1462 |
> |
4547 y Fu(\))p Fj(w)3320 4513 y Ft(0)3345 4547 y Fu(\()p |
1463 |
> |
Fh(r)3416 4559 y Fi(ij)3475 4547 y Fj(;)c Fh(\012)3581 |
1464 |
> |
4559 y Fi(i)3608 4547 y Fj(;)g Fh(\012)3714 4559 y Fi(j)3749 |
1465 |
> |
4547 y Fu(\)])28 b Fj(;)3978 4458 y Fu(\(4\))2042 4725 |
1466 |
> |
y(where)h Fe(\026)2343 4745 y Fi(i)2400 4725 y Fu(and)g |
1467 |
> |
Fe(\026)2622 4745 y Fi(j)2687 4725 y Fu(are)f(the)i(dip)r(ole)g(unit)g |
1468 |
> |
(v)n(ectors)e(of)i(particles)2042 4821 y Fm(i)35 b Fu(and)27 |
1469 |
> |
b Fm(j)39 b Fu(with)27 b(magnitude)g(2.35)e(D,)i Fj(\027)3253 |
1470 |
> |
4833 y Fn(0)3317 4821 y Fu(scales)f(the)h(strength)f(of)2042 |
1471 |
> |
4916 y(the)j(o)n(v)n(erall)d(stic)n(ky)i(p)r(oten)n(tial,)h |
1472 |
> |
Fj(s)g Fu(and)f Fj(s)3335 4886 y Ft(0)3387 4916 y Fu(are)g(cubic)h |
1473 |
> |
(switc)n(hing)2042 5011 y(functions.)71 b(The)39 b Fj(w)j |
1474 |
> |
Fu(and)d Fj(w)2983 4981 y Ft(0)3046 5011 y Fu(functions)h(tak)n(e)e |
1475 |
> |
(the)h(follo)n(wing)2042 5107 y(forms,)2362 5285 y Fj(w)r |
1476 |
> |
Fu(\()p Fh(r)2494 5297 y Fi(ij)2554 5285 y Fj(;)14 b |
1477 |
> |
Fh(\012)2659 5297 y Fi(i)2687 5285 y Fj(;)g Fh(\012)2793 |
1478 |
> |
5297 y Fi(j)2828 5285 y Fu(\))23 b(=)g(sin)14 b Fj(\022)3126 |
1479 |
> |
5297 y Fi(ij)3198 5285 y Fu(sin)g(2)p Fj(\022)3395 5297 |
1480 |
> |
y Fi(ij)3467 5285 y Fu(cos)f(2)p Fj(\036)3683 5297 y |
1481 |
> |
Fi(ij)3741 5285 y Fj(;)214 b Fu(\(5\))2083 5555 y Fj(w)2144 |
1482 |
> |
5521 y Ft(0)2168 5555 y Fu(\()p Fh(r)2239 5567 y Fi(ij)2298 |
1483 |
> |
5555 y Fj(;)14 b Fh(\012)2404 5567 y Fi(i)2432 5555 y |
1484 |
> |
Fj(;)g Fh(\012)2538 5567 y Fi(j)2573 5555 y Fu(\))23 |
1485 |
> |
b(=)g(\(cos)13 b Fj(\022)2912 5567 y Fi(ij)2978 5555 |
1486 |
> |
y Ff(\000)7 b Fu(0)p Fj(:)p Fu(6\))3189 5521 y Fn(2)3225 |
1487 |
> |
5555 y Fu(\(cos)14 b Fj(\022)3422 5567 y Fi(ij)3488 5555 |
1488 |
> |
y Fu(+)7 b(0)p Fj(:)p Fu(8\))3699 5521 y Fn(2)3743 5555 |
1489 |
> |
y Ff(\000)g Fj(w)3876 5521 y Fn(0)3913 5555 y Fj(;)42 |
1490 |
> |
b Fu(\(6\))p eop |
1491 |
|
%%Page: 2 2 |
1492 |
< |
2 1 bop 4043 -299 a Ft(2)-150 -83 y(where)31 b Fi(w)155 |
1493 |
< |
-113 y Fm(0)222 -83 y Ft(=)e(0)p Fi(:)p Ft(07715.)46 |
1494 |
< |
b(The)31 b Fi(w)j Ft(function)e(is)g(the)g(tetrahedral)-150 |
1492 |
> |
2 1 bop 4043 -299 a Fu(2)-150 -83 y(where)31 b Fj(w)155 |
1493 |
> |
-113 y Fn(0)222 -83 y Fu(=)e(0)p Fj(:)p Fu(07715.)46 |
1494 |
> |
b(The)31 b Fj(w)j Fu(function)e(is)g(the)g(tetrahedral)-150 |
1495 |
|
12 y(attractiv)n(e)h(term)g(that)h(promotes)f(h)n(ydrogen)f(b)r(onding) |
1496 |
|
i(orien-)-150 108 y(tations)22 b(within)h(the)g(\014rst)f(solv)-5 |
1497 |
< |
b(ation)21 b(shell,)j(and)e Fi(w)1448 78 y Fs(0)1494 |
1498 |
< |
108 y Ft(is)g(a)g(dip)r(olar)-150 203 y(repulsion)41 |
1497 |
> |
b(ation)21 b(shell,)j(and)e Fj(w)1448 78 y Ft(0)1494 |
1498 |
> |
108 y Fu(is)g(a)g(dip)r(olar)-150 203 y(repulsion)41 |
1499 |
|
b(term)g(that)h(rep)r(els)f(unrealistic)g(dip)r(olar)g(arrange-)-150 |
1500 |
|
299 y(men)n(ts)35 b(within)g(the)h(\014rst)e(solv)-5 |
1501 |
|
b(ation)34 b(shell.)59 b(A)35 b(more)f(detailed)-150 |
1502 |
|
394 y(description)e(of)h(the)g(functional)f(parts)g(and)h(v)-5 |
1503 |
|
b(ariables)31 b(in)i(this)-150 490 y(p)r(oten)n(tial)28 |
1504 |
|
b(can)f(b)r(e)h(found)g(in)g(other)f(articles.)1296 460 |
1505 |
< |
y Fm(5)o(,8)-67 585 y Ft(Being)21 b(that)h(this)h(is)e(a)h(one-site)f |
1505 |
> |
y Fn(5)o(,8)-67 585 y Fu(Being)21 b(that)h(this)h(is)e(a)h(one-site)f |
1506 |
|
(p)r(oin)n(t)h(dip)r(ole)g(mo)r(del,)h(the)f(ac-)-150 |
1507 |
|
681 y(tual)28 b(force)e(calculations)h(are)f(simpli\014ed)i |
1508 |
|
(signi\014can)n(tly)-7 b(.)36 b(In)28 b(the)-150 776 |
1509 |
|
y(original)20 b(Mon)n(te)i(Carlo)e(sim)n(ulations)h(using)g(this)h(mo)r |
1510 |
< |
(del,)h(Ic)n(hiy)n(e)-150 872 y Fl(et)31 b(al.)45 b Ft(rep)r(orted)29 |
1510 |
> |
(del,)h(Ic)n(hiy)n(e)-150 872 y Fm(et)31 b(al.)45 b Fu(rep)r(orted)29 |
1511 |
|
b(a)g(calculation)g(sp)r(eed)h(up)g(of)g(up)g(to)f(an)h(order)-150 |
1512 |
|
967 y(of)d(magnitude)g(o)n(v)n(er)e(other)h(comparable)g(mo)r(dels)h |
1513 |
|
(while)g(main-)-150 1063 y(taining)f(the)h(structural)f(b)r(eha)n(vior) |
1514 |
< |
g(of)g(w)n(ater.)1312 1033 y Fm(5)1375 1063 y Ft(In)h(the)g(original) |
1514 |
> |
g(of)g(w)n(ater.)1312 1033 y Fn(5)1375 1063 y Fu(In)h(the)g(original) |
1515 |
|
-150 1158 y(molecular)35 b(dynamics)h(studies)h(of)g(SSD,)g(it)g(w)n |
1516 |
|
(as)e(sho)n(wn)h(that)-150 1254 y(it)f(actually)e(impro)n(v)n(es)g(up)r |
1517 |
|
(on)h(the)h(prediction)f(of)g(w)n(ater's)f(dy-)-150 1349 |
1518 |
|
y(namical)19 b(prop)r(erties)g(3)h(and)f(4-p)r(oin)n(t)h(mo)r(dels.) |
1519 |
< |
1303 1319 y Fm(8)1360 1349 y Ft(This)g(attractiv)n(e)-150 |
1519 |
> |
1303 1319 y Fn(8)1360 1349 y Fu(This)g(attractiv)n(e)-150 |
1520 |
|
1445 y(com)n(bination)33 b(of)i(sp)r(eed)f(and)g(accurate)f(depiction)h |
1521 |
|
(of)h(solv)n(en)n(t)-150 1540 y(prop)r(erties)24 b(mak)n(es)h(SSD)h(a)e |
1522 |
|
(mo)r(del)i(of)f(in)n(terest)g(for)g(the)g(sim)n(ula-)-150 |
1523 |
|
1636 y(tion)k(of)g(large)e(scale)h(biological)f(systems,)i(suc)n(h)f |
1524 |
|
(as)g(mem)n(brane)-150 1731 y(phase)f(b)r(eha)n(vior,)f(a)i(sp)r |
1525 |
|
(eci\014c)f(in)n(terest)g(within)i(our)e(group.)-67 1826 |
1526 |
< |
y(Up)h(to)g(this)g(p)r(oin)n(t,)g(a)g(detailed)f(lo)r(ok)g(at)h(the)g |
1527 |
< |
(mo)r(del's)g(struc-)-150 1922 y(ture)j(and)h(ion)f(solv)-5 |
1526 |
> |
y(One)33 b(of)g(the)h(k)n(ey)f(limitations)g(of)g(this)h(w)n(ater)e(mo) |
1527 |
> |
r(del,)j(ho)n(w-)-150 1922 y(ev)n(er,)c(is)g(that)h(it)g(has)f(b)r(een) |
1528 |
> |
g(parameterized)f(for)h(use)g(with)h(the)-150 2017 y(Ew)n(ald)22 |
1529 |
> |
b(Sum)h(tec)n(hnique)g(for)g(the)g(handling)g(long-ranged)d(in)n(ter-) |
1530 |
> |
-150 2113 y(actions.)56 b(When)35 b(studying)f(v)n(ery)f(large)g |
1531 |
> |
(systems,)j(the)e(Ew)n(ald)-150 2208 y(summation)d(and)h(ev)n(en)f |
1532 |
> |
(particle-mesh)g(Ew)n(ald)g(b)r(ecome)g(com-)-150 2304 |
1533 |
> |
y(putational)37 b(burdens)f(with)i(their)f(resp)r(ectiv)n(e)f(ideal)g |
1534 |
> |
Fj(N)1679 2251 y Fd(3)p 1679 2260 29 3 v 1679 2294 a(2)1759 |
1535 |
> |
2304 y Fu(and)-150 2399 y Fj(N)23 b Fu(log)14 b Fj(N)36 |
1536 |
> |
b Fu(calculation)27 b(scaling)f(orders)g(for)h Fj(N)37 |
1537 |
> |
b Fu(particles.)1666 2369 y Fn(9)-67 2495 y Fu(Up)28 |
1538 |
> |
b(to)g(this)g(p)r(oin)n(t,)g(a)g(detailed)f(lo)r(ok)g(at)h(the)g(mo)r |
1539 |
> |
(del's)g(struc-)-150 2590 y(ture)j(and)h(ion)f(solv)-5 |
1540 |
|
b(ation)31 b(abilities)g(has)g(b)r(een)h(p)r(erformed.)1748 |
1541 |
< |
1892 y Fm(5)1816 1922 y Ft(In)-150 2017 y(addition,)21 |
1541 |
> |
2560 y Fn(5)1816 2590 y Fu(In)-150 2686 y(addition,)21 |
1542 |
|
b(a)e(thorough)e(in)n(v)n(estigation)h(of)h(the)h(dynamic)f(prop)r(er-) |
1543 |
< |
-150 2113 y(ties)26 b(of)g(SSD)g(w)n(as)f(p)r(erformed)h(b)n(y)f |
1544 |
< |
(Chandra)g(and)h(Ic)n(hiy)n(e)f(fo)r(cus-)-150 2208 y(ing)33 |
1543 |
> |
-150 2781 y(ties)26 b(of)g(SSD)g(w)n(as)f(p)r(erformed)h(b)n(y)f |
1544 |
> |
(Chandra)g(and)h(Ic)n(hiy)n(e)f(fo)r(cus-)-150 2877 y(ing)33 |
1545 |
|
b(on)g(translational)e(and)i(orien)n(tational)f(prop)r(erties)g(at)h |
1546 |
< |
(298)-150 2304 y(K.)-62 2274 y Fm(8)0 2304 y Ft(This)25 |
1546 |
> |
(298)-150 2972 y(K.)-62 2942 y Fn(8)0 2972 y Fu(This)25 |
1547 |
|
b(study)g(fo)r(cuses)f(on)h(determining)f(the)h(densit)n(y)g(maxi-)-150 |
1548 |
< |
2399 y(m)n(um)e(for)f(SSD)i(utilizing)f(b)r(oth)g(micro)r(canonical)f |
1549 |
< |
(and)g(isobaric-)-150 2495 y(isothermal)e(ensem)n(ble)i(molecular)e |
1550 |
< |
(dynamics,)i(while)g(using)f(the)-150 2590 y(reaction)37 |
1548 |
> |
3068 y(m)n(um)e(for)f(SSD)i(utilizing)f(b)r(oth)g(micro)r(canonical)f |
1549 |
> |
(and)g(isobaric-)-150 3163 y(isothermal)e(ensem)n(ble)i(molecular)e |
1550 |
> |
(dynamics,)i(while)g(using)f(the)-150 3259 y(reaction)37 |
1551 |
|
b(\014eld)i(metho)r(d)g(for)f(handling)g(long-ranged)e(dip)r(olar)-150 |
1552 |
< |
2686 y(in)n(teractions.)74 b(A)41 b(reaction)e(\014eld)i(metho)r(d)g |
1553 |
< |
(has)e(b)r(een)i(previ-)-150 2781 y(ously)e(implemen)n(ted)g(in)h(Mon)n |
1554 |
< |
(te)f(Carlo)f(sim)n(ulations)g(b)n(y)h(Liu)-150 2877 |
1552 |
> |
3354 y(in)n(teractions.)74 b(A)41 b(reaction)e(\014eld)i(metho)r(d)g |
1553 |
> |
(has)e(b)r(een)i(previ-)-150 3450 y(ously)e(implemen)n(ted)g(in)h(Mon)n |
1554 |
> |
(te)f(Carlo)f(sim)n(ulations)g(b)n(y)h(Liu)-150 3545 |
1555 |
|
y(and)i(Ic)n(hiy)n(e)f(in)h(order)f(to)g(study)h(the)h(static)e |
1556 |
< |
(dielectric)h(con-)-150 2972 y(stan)n(t)33 b(for)f(the)h(mo)r(del.)588 |
1557 |
< |
2942 y Fm(9)659 2972 y Ft(This)f(pap)r(er)h(will)g(expand)g(the)g(scop) |
1558 |
< |
r(e)-150 3068 y(of)27 b(these)g(original)f(sim)n(ulations)g(to)h(lo)r |
1559 |
< |
(ok)f(on)h(ho)n(w)f(the)i(reaction)-150 3163 y(\014eld)h(a\013ects)f |
1560 |
< |
(the)h(ph)n(ysical)f(and)g(dynamic)h(prop)r(erties)e(of)i(SSD)-150 |
1561 |
< |
3259 y(systems.)552 3535 y Fn(I)r(I.)89 b(METHODS)-67 |
1562 |
< |
3748 y Ft(As)50 b(stated)h(previously)-7 b(,)55 b(in)50 |
1563 |
< |
b(this)h(study)f(the)h(long-range)-150 3844 y(dip)r(ole-dip)r(ole)37 |
1556 |
> |
(dielectric)h(con-)-150 3641 y(stan)n(t)29 b(for)g(the)g(mo)r(del.)577 |
1557 |
> |
3610 y Fn(10)677 3641 y Fu(This)g(pap)r(er)g(will)g(expand)g(the)h |
1558 |
> |
(scop)r(e)-150 3736 y(of)d(these)g(original)f(sim)n(ulations)g(to)h(lo) |
1559 |
> |
r(ok)f(on)h(ho)n(w)f(the)i(reaction)-150 3831 y(\014eld)h(a\013ects)f |
1560 |
> |
(the)h(ph)n(ysical)f(and)g(dynamic)h(prop)r(erties)e(of)i(SSD)-150 |
1561 |
> |
3927 y(systems.)552 4203 y Fo(I)r(I.)89 b(METHODS)-67 |
1562 |
> |
4417 y Fu(As)50 b(stated)h(previously)-7 b(,)55 b(in)50 |
1563 |
> |
b(this)h(study)f(the)h(long-range)-150 4512 y(dip)r(ole-dip)r(ole)37 |
1564 |
|
b(in)n(teractions)f(w)n(ere)g(accoun)n(ted)h(for)f(using)h(the)-150 |
1565 |
< |
3939 y(reaction)h(\014eld)h(metho)r(d.)70 b(The)39 b(magnitude)g(of)f |
1566 |
< |
(the)i(reaction)-150 4035 y(\014eld)28 b(acting)f(on)g(dip)r(ole)h |
1567 |
< |
Fl(i)37 b Ft(is)27 b(giv)n(en)g(b)n(y)303 4261 y Fe(E)347 |
1568 |
< |
4273 y Fh(i)397 4261 y Ft(=)495 4205 y(2\()p Fi(")608 |
1569 |
< |
4217 y Fh(s)661 4205 y Fe(\000)18 b Ft(1\))p 495 4242 |
1570 |
< |
324 4 v 527 4318 a(2)p Fi(")608 4330 y Fh(s)661 4318 |
1571 |
< |
y Ft(+)g(1)856 4205 y(1)p 838 4242 78 4 v 838 4318 a |
1572 |
< |
Fi(r)877 4294 y Fm(3)875 4338 y Fh(c)945 4182 y Ff(X)939 |
1573 |
< |
4360 y Fh(j)s Fs(2R)1085 4261 y Fd(\026)1144 4281 y Fh(j)1179 |
1574 |
< |
4261 y Fi(f)9 b Ft(\()p Fi(r)1298 4273 y Fh(ij)1357 4261 |
1575 |
< |
y Ft(\))28 b Fi(;)346 b Ft(\(7\))-150 4533 y(where)32 |
1576 |
< |
b Fe(R)h Ft(is)f(the)h(ca)n(vit)n(y)e(de\014ned)h(b)n(y)h(the)f |
1577 |
< |
(cuto\013)h(radius)e(\()p Fi(r)1802 4545 y Fh(c)1837 |
1578 |
< |
4533 y Ft(\),)-150 4629 y Fi(")-111 4641 y Fh(s)-43 4629 |
1579 |
< |
y Ft(is)i(the)h(dielectric)f(constan)n(t)f(imp)r(osed)h(on)g(the)g |
1580 |
< |
(system)g(\(80)-150 4724 y(in)k(this)f(case\),)i Fd(\026)427 |
1581 |
< |
4744 y Fh(j)499 4724 y Ft(is)e(the)h(dip)r(ole)f(momen)n(t)h(v)n(ector) |
1582 |
< |
e(of)h(parti-)-150 4832 y(cle)43 b Fl(j)p Ft(,)48 b(and)43 |
1583 |
< |
b Fi(f)9 b Ft(\()p Fi(r)382 4844 y Fh(ij)441 4832 y Ft(\))43 |
1584 |
< |
b(is)g(a)g(cubic)g(switc)n(hing)g(function.)1635 4801 |
1585 |
< |
y Fm(10)1749 4832 y Ft(The)-150 4927 y(reaction)c(\014eld)h(con)n |
1586 |
< |
(tribution)g(to)g(the)g(total)g(energy)f(b)n(y)h(par-)-150 |
1587 |
< |
5022 y(ticle)f Fl(i)47 b Ft(is)38 b(giv)n(en)g(b)n(y)g |
1588 |
< |
Fe(\000)636 4990 y Fm(1)p 636 5004 34 4 v 636 5051 a(2)679 |
1589 |
< |
5022 y Fd(\026)737 5043 y Fh(i)791 5022 y Fe(\001)25 |
1590 |
< |
b(E)883 5034 y Fh(i)949 5022 y Ft(and)39 b(the)f(torque)g(on)g(dip)r |
1591 |
< |
(ole)-150 5127 y Fl(i)47 b Ft(b)n(y)38 b Fd(\026)107 |
1592 |
< |
5147 y Fh(i)160 5127 y Fe(\002)25 b(E)294 5139 y Fh(i)321 |
1593 |
< |
5127 y Ft(.)344 5097 y Fm(10)453 5127 y Ft(Use)38 b(of)g(reaction)f |
1594 |
< |
(\014eld)h(is)g(kno)n(wn)f(to)h(alter)-150 5222 y(the)28 |
1595 |
< |
b(orien)n(tational)e(dynamic)i(prop)r(erties,)f(suc)n(h)g(as)h(the)g |
1596 |
< |
(dielec-)-150 5318 y(tric)35 b(relaxation)f(time,)39 |
1597 |
< |
b(based)c(on)g(c)n(hanges)f(in)i(the)g(length)f(of)2042 |
1598 |
< |
-83 y(the)h(cuto\013)g(radius.)2680 -113 y Fm(11)2786 |
1599 |
< |
-83 y Ft(This)f(v)-5 b(ariable)35 b(b)r(eha)n(vior)g(mak)n(es)g(reac-) |
1600 |
< |
2042 12 y(tion)e(\014eld)h(a)f(less)h(attractiv)n(e)e(metho)r(d)i(than) |
1601 |
< |
g(other)f(metho)r(ds,)2042 108 y(lik)n(e)h(the)h(Ew)n(ald)e(summation;) |
1602 |
< |
38 b(ho)n(w)n(ev)n(er,)d(for)f(the)h(sim)n(ulation)2042 |
1603 |
< |
203 y(of)e(large-scale)e(system,)k(the)f(computational)f(cost)g(b)r |
1586 |
< |
(ene\014t)h(of)2042 299 y(reaction)19 b(\014eld)h(is)h(dramatic.)33 |
1565 |
> |
4608 y(reaction)h(\014eld)h(metho)r(d.)70 b(The)39 b(magnitude)g(of)f |
1566 |
> |
(the)i(reaction)-150 4703 y(\014eld)28 b(acting)f(on)g(dip)r(ole)h |
1567 |
> |
Fm(i)37 b Fu(is)27 b(giv)n(en)g(b)n(y)303 4929 y Ff(E)347 |
1568 |
> |
4941 y Fi(i)397 4929 y Fu(=)495 4873 y(2\()p Fj(")608 |
1569 |
> |
4885 y Fi(s)661 4873 y Ff(\000)18 b Fu(1\))p 495 4910 |
1570 |
> |
324 4 v 527 4986 a(2)p Fj(")608 4998 y Fi(s)661 4986 |
1571 |
> |
y Fu(+)g(1)856 4873 y(1)p 838 4910 78 4 v 838 4986 a |
1572 |
> |
Fj(r)877 4962 y Fn(3)875 5006 y Fi(c)945 4850 y Fg(X)939 |
1573 |
> |
5028 y Fi(j)s Ft(2R)1085 4929 y Fe(\026)1144 4949 y Fi(j)1179 |
1574 |
> |
4929 y Fj(f)9 b Fu(\()p Fj(r)1298 4941 y Fi(ij)1357 4929 |
1575 |
> |
y Fu(\))28 b Fj(;)346 b Fu(\(7\))-150 5201 y(where)32 |
1576 |
> |
b Ff(R)h Fu(is)f(the)h(ca)n(vit)n(y)e(de\014ned)h(b)n(y)h(the)f |
1577 |
> |
(cuto\013)h(radius)e(\()p Fj(r)1802 5213 y Fi(c)1837 |
1578 |
> |
5201 y Fu(\),)-150 5297 y Fj(")-111 5309 y Fi(s)-43 5297 |
1579 |
> |
y Fu(is)i(the)h(dielectric)f(constan)n(t)f(imp)r(osed)h(on)g(the)g |
1580 |
> |
(system)g(\(80)2042 -83 y(in)j(this)h(case\),)h Fe(\026)2619 |
1581 |
> |
-63 y Fi(j)2690 -83 y Fu(is)f(the)g(dip)r(ole)f(momen)n(t)g(v)n(ector)g |
1582 |
> |
(of)g(parti-)2042 24 y(cle)43 b Fm(j)p Fu(,)48 b(and)43 |
1583 |
> |
b Fj(f)9 b Fu(\()p Fj(r)2574 36 y Fi(ij)2632 24 y Fu(\))44 |
1584 |
> |
b(is)f(a)g(cubic)g(switc)n(hing)g(function.)3827 -6 y |
1585 |
> |
Fn(11)3941 24 y Fu(The)2042 120 y(reaction)c(\014eld)h(con)n(tribution) |
1586 |
> |
f(to)h(the)h(total)f(energy)f(b)n(y)g(par-)2042 215 y(ticle)f |
1587 |
> |
Fm(i)48 b Fu(is)38 b(giv)n(en)g(b)n(y)g Ff(\000)2828 |
1588 |
> |
183 y Fn(1)p 2827 197 34 4 v 2827 244 a(2)2870 215 y |
1589 |
> |
Fe(\026)2929 236 y Fi(i)2983 215 y Ff(\001)25 b(E)3075 |
1590 |
> |
227 y Fi(i)3141 215 y Fu(and)38 b(the)h(torque)f(on)g(dip)r(ole)2042 |
1591 |
> |
320 y Fm(i)47 b Fu(b)n(y)38 b Fe(\026)2298 340 y Fi(i)2351 |
1592 |
> |
320 y Ff(\002)25 b(E)2485 332 y Fi(i)2513 320 y Fu(.)2536 |
1593 |
> |
290 y Fn(11)2644 320 y Fu(Use)38 b(of)g(reaction)f(\014eld)i(is)f(kno)n |
1594 |
> |
(wn)f(to)h(alter)2042 415 y(the)28 b(orien)n(tational)e(dynamic)i(prop) |
1595 |
> |
r(erties,)f(suc)n(h)g(as)g(the)i(dielec-)2042 511 y(tric)35 |
1596 |
> |
b(relaxation)f(time,)k(based)d(on)h(c)n(hanges)e(in)i(the)g(length)f |
1597 |
> |
(of)2042 606 y(the)h(cuto\013)g(radius.)2680 576 y Fn(12)2786 |
1598 |
> |
606 y Fu(This)f(v)-5 b(ariable)35 b(b)r(eha)n(vior)g(mak)n(es)g(reac-) |
1599 |
> |
2042 702 y(tion)e(\014eld)h(a)f(less)h(attractiv)n(e)e(metho)r(d)i |
1600 |
> |
(than)g(other)f(metho)r(ds,)2042 797 y(lik)n(e)h(the)h(Ew)n(ald)e |
1601 |
> |
(summation;)38 b(ho)n(w)n(ev)n(er,)d(for)f(the)h(sim)n(ulation)2042 |
1602 |
> |
893 y(of)e(large-scale)e(system,)k(the)f(computational)f(cost)g(b)r |
1603 |
> |
(ene\014t)h(of)2042 988 y(reaction)19 b(\014eld)h(is)h(dramatic.)33 |
1604 |
|
b(T)-7 b(o)20 b(address)f(some)h(of)g(the)h(dynam-)2042 |
1605 |
< |
394 y(ical)28 b(prop)r(ert)n(y)f(alterations)g(due)h(to)h(the)f(use)g |
1606 |
< |
(of)h(reaction)e(\014eld,)2042 490 y(sim)n(ulations)33 |
1605 |
> |
1084 y(ical)28 b(prop)r(ert)n(y)f(alterations)g(due)h(to)h(the)f(use)g |
1606 |
> |
(of)h(reaction)e(\014eld,)2042 1179 y(sim)n(ulations)33 |
1607 |
|
b(w)n(ere)g(also)g(p)r(erformed)g(without)h(a)g(surrounding)2042 |
1608 |
< |
585 y(dielectric)c(and)f(suggestions)g(are)g(prop)r(osed)g(on)h(ho)n(w) |
1609 |
< |
f(to)h(mak)n(e)2042 681 y(SSD)e(more)f(compatible)g(with)h(a)g |
1610 |
< |
(reaction)e(\014eld.)2125 776 y(Sim)n(ulations)57 b(w)n(ere)f(p)r |
1611 |
< |
(erformed)h(in)h(b)r(oth)g(the)g(isobaric-)2042 872 y(isothermal)28 |
1612 |
< |
b(and)g(micro)r(canonical)f(ensem)n(bles.)40 b(The)29 |
1613 |
< |
b(constan)n(t)2042 967 y(pressure)c(sim)n(ulations)g(w)n(ere)g |
1614 |
< |
(implemen)n(ted)i(using)f(an)f(in)n(tegral)2042 1063 |
1608 |
> |
1275 y(dielectric)c(and)f(suggestions)g(are)g(prop)r(osed)g(on)h(ho)n |
1609 |
> |
(w)f(to)h(mak)n(e)2042 1370 y(SSD)e(more)f(compatible)g(with)h(a)g |
1610 |
> |
(reaction)e(\014eld.)2125 1466 y(Sim)n(ulations)57 b(w)n(ere)f(p)r |
1611 |
> |
(erformed)h(in)h(b)r(oth)g(the)g(isobaric-)2042 1561 |
1612 |
> |
y(isothermal)28 b(and)g(micro)r(canonical)f(ensem)n(bles.)40 |
1613 |
> |
b(The)29 b(constan)n(t)2042 1657 y(pressure)c(sim)n(ulations)g(w)n(ere) |
1614 |
> |
g(implemen)n(ted)i(using)f(an)f(in)n(tegral)2042 1752 |
1615 |
|
y(thermostat)i(and)h(barostat)f(as)h(outlined)g(b)n(y)g(Ho)r(o)n(v)n |
1616 |
< |
(er.)3781 1033 y Fm(12)n(,13)3963 1063 y Ft(F)-7 b(or)2042 |
1617 |
< |
1158 y(the)34 b(constan)n(t)e(pressure)g(sim)n(ulations,)i(the)g |
1618 |
< |
Fl(Q)41 b Ft(parameter)32 b(for)2042 1254 y(the)e(w)n(as)f(set)h(to)g |
1619 |
< |
(5.0)f(am)n(u)g Fe(\001)2928 1239 y Ft(\027)2928 1254 |
1620 |
< |
y(A)2990 1224 y Fm(2)3028 1254 y Ft(,)h(and)g(the)g(relaxation)e(time)j |
1621 |
< |
(\()p Fi(\034)9 b Ft(\))2042 1349 y(w)n(as)26 b(set)i(at)f(100)g(ps.) |
1622 |
< |
2125 1445 y(In)n(tegration)e(of)h(the)g(equations)f(of)h(motion)g(w)n |
1623 |
< |
(as)f(carried)g(out)2042 1540 y(using)h(the)g(symplectic)h(splitting)g |
1624 |
< |
(metho)r(d)f(prop)r(osed)g(b)n(y)g(Dull-)2042 1636 y(w)n(eb)r(er)37 |
1625 |
< |
b Fl(et)i(al.)p Ft(.)2508 1605 y Fm(14)2618 1636 y Ft(The)f(reason)f |
1626 |
< |
(for)g(this)i(in)n(tegrator)d(selection)2042 1731 y(deals)g(with)h(p)r |
1616 |
> |
(er.)3781 1722 y Fn(13)n(,14)3963 1752 y Fu(F)-7 b(or)2042 |
1617 |
> |
1848 y(the)34 b(constan)n(t)e(pressure)g(sim)n(ulations,)i(the)g |
1618 |
> |
Fm(Q)41 b Fu(parameter)32 b(for)2042 1943 y(the)e(w)n(as)f(set)h(to)g |
1619 |
> |
(5.0)f(am)n(u)g Ff(\001)2928 1928 y Fu(\027)2928 1943 |
1620 |
> |
y(A)2990 1913 y Fn(2)3028 1943 y Fu(,)h(and)g(the)g(relaxation)e(time)j |
1621 |
> |
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1622 |
> |
2125 2134 y(In)n(tegration)e(of)h(the)g(equations)f(of)h(motion)g(w)n |
1623 |
> |
(as)f(carried)g(out)2042 2229 y(using)h(the)g(symplectic)h(splitting)g |
1624 |
> |
(metho)r(d)f(prop)r(osed)g(b)n(y)g(Dull-)2042 2325 y(w)n(eb)r(er)37 |
1625 |
> |
b Fm(et)i(al.)p Fu(.)2508 2295 y Fn(15)2618 2325 y Fu(The)f(reason)f |
1626 |
> |
(for)g(this)i(in)n(tegrator)d(selection)2042 2420 y(deals)g(with)h(p)r |
1627 |
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(o)r(or)f(energy)f(conserv)-5 b(ation)36 b(of)g(rigid)g(b)r(o)r(dy)h |
1628 |
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(sys-)2042 1826 y(tems)24 b(using)h(quaternions.)34 b(While)25 |
1629 |
< |
b(quaternions)e(w)n(ork)h(w)n(ell)g(for)2042 1922 y(orien)n(tational)33 |
1628 |
> |
(sys-)2042 2516 y(tems)24 b(using)h(quaternions.)34 b(While)25 |
1629 |
> |
b(quaternions)e(w)n(ork)h(w)n(ell)g(for)2042 2611 y(orien)n(tational)33 |
1630 |
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b(motion)h(in)h(alternate)e(ensem)n(bles,)j(the)f(micro-)2042 |
1631 |
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1632 |
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(requiremen)n(t)2042 2113 y(that)27 b(is)h(actually)f(quite)g(sensitiv) |
1633 |
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n(e)g(to)g(errors)f(in)h(the)h(equations)2042 2208 y(of)e(motion.)37 |
1631 |
> |
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1632 |
> |
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1633 |
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1634 |
|
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1635 |
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2042 2304 y(lized)19 b(quaternions)e(for)h(rotational)f(motion)i |
1636 |
< |
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1635 |
> |
2042 2993 y(lized)19 b(quaternions)e(for)h(rotational)f(motion)i |
1636 |
> |
(propagation;)g(ho)n(w-)2042 3089 y(ev)n(er,)32 b(a)g(detailed)g(in)n |
1637 |
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1638 |
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2495 y(in)d(a)f(steady)g(drift)h(in)g(the)g(total)g(energy)-7 |
1639 |
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b(,)28 b(something)g(that)h(has)2042 2590 y(b)r(een)f(observ)n(ed)e(b)n |
1640 |
< |
(y)h(others.)2941 2560 y Fm(15)2125 2686 y Ft(The)d(k)n(ey)g |
1638 |
> |
3184 y(in)d(a)f(steady)g(drift)h(in)g(the)g(total)g(energy)-7 |
1639 |
> |
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1640 |
> |
(y)h(others.)2941 3250 y Fn(16)2125 3375 y Fu(The)d(k)n(ey)g |
1641 |
|
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1642 |
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2042 2781 y(b)n(y)37 b(Dullw)n(eb)r(er)h Fl(et)h(al.)68 |
1643 |
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b Ft(is)37 b(that)h(the)g(en)n(tire)f(rotation)g(matrix)2042 |
1644 |
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2877 y(is)h(propagated)f(from)h(one)g(time)g(step)h(to)f(the)h(next.)69 |
1645 |
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1642 |
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2042 3471 y(b)n(y)37 b(Dullw)n(eb)r(er)h Fm(et)h(al.)68 |
1643 |
> |
b Fu(is)37 b(that)h(the)g(en)n(tire)f(rotation)g(matrix)2042 |
1644 |
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3566 y(is)h(propagated)f(from)h(one)g(time)g(step)h(to)f(the)h(next.)69 |
1645 |
> |
b(In)39 b(the)2042 3662 y(past,)32 b(this)g(w)n(ould)f(not)g(ha)n(v)n |
1646 |
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1647 |
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3068 y(ing)39 b(that)h(the)g(rotation)e(matrix)h(for)g(a)h(single)f(b)r |
1648 |
< |
(o)r(dy)g(is)h(nine)2042 3163 y(elemen)n(ts)23 b(long)g(as)f(opp)r |
1647 |
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3757 y(ing)39 b(that)h(the)g(rotation)e(matrix)h(for)g(a)h(single)f(b)r |
1648 |
> |
(o)r(dy)g(is)h(nine)2042 3853 y(elemen)n(ts)23 b(long)g(as)f(opp)r |
1649 |
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1650 |
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3259 y(gles)34 b(and)h(quaternions)f(resp)r(ectiv)n(ely)-7 |
1651 |
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b(.)59 b(System)35 b(memory)g(has)2042 3354 y(b)r(ecome)g(m)n(uc)n(h)g |
1650 |
> |
3948 y(gles)34 b(and)h(quaternions)f(resp)r(ectiv)n(ely)-7 |
1651 |
> |
b(.)59 b(System)35 b(memory)g(has)2042 4043 y(b)r(ecome)g(m)n(uc)n(h)g |
1652 |
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1653 |
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3450 y(has)g(resulted)g(in)h(substan)n(tial)f(b)r(ene\014ts)h(in)g |
1654 |
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(energy)e(conserv)-5 b(a-)2042 3545 y(tion.)36 b(There)26 |
1653 |
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4139 y(has)g(resulted)g(in)h(substan)n(tial)f(b)r(ene\014ts)h(in)g |
1654 |
> |
(energy)e(conserv)-5 b(a-)2042 4234 y(tion.)36 b(There)26 |
1655 |
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1656 |
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2042 3641 y(tional)21 b(elemen)n(ts)h(for)f(describing)g(the)h(orien)n |
1657 |
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(tation)f(of)g(eac)n(h)g(par-)2042 3736 y(ticle,)i(whic)n(h)e(will)h |
1656 |
> |
2042 4330 y(tional)21 b(elemen)n(ts)h(for)f(describing)g(the)h(orien)n |
1657 |
> |
(tation)f(of)g(eac)n(h)g(par-)2042 4425 y(ticle,)i(whic)n(h)e(will)h |
1658 |
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1659 |
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b(Simply)2042 3831 y(translating)24 b(the)i(rotation)f(matrix)g(in)n |
1660 |
< |
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1659 |
> |
b(Simply)2042 4521 y(translating)24 b(the)i(rotation)f(matrix)g(in)n |
1660 |
> |
(to)h(its)g(comp)r(onen)n(t)f(Euler)2042 4616 y(angles)34 |
1661 |
|
b(or)h(quaternions)g(for)g(storage)f(purp)r(oses)h(reliev)n(es)f(this) |
1662 |
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2042 4022 y(burden.)2125 4118 y(The)22 b(symplectic)h(splitting)g |
1662 |
> |
2042 4712 y(burden.)2125 4807 y(The)22 b(symplectic)h(splitting)g |
1663 |
|
(metho)r(d)g(allo)n(ws)e(for)h(V)-7 b(erlet)23 b(st)n(yle)2042 |
1664 |
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4213 y(in)n(tegration)38 b(of)h(b)r(oth)h(linear)f(and)g(angular)f |
1665 |
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(motion)h(of)h(rigid)2042 4309 y(b)r(o)r(dies.)93 b(In)47 |
1664 |
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4903 y(in)n(tegration)38 b(of)h(b)r(oth)h(linear)f(and)g(angular)f |
1665 |
> |
(motion)h(of)h(rigid)2042 4998 y(b)r(o)r(dies.)93 b(In)47 |
1666 |
|
b(the)g(in)n(tegration)e(metho)r(d,)51 b(the)c(orien)n(tational)2042 |
1667 |
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4404 y(propagation)23 b(in)n(v)n(olv)n(es)h(a)h(sequence)g(of)h(matrix) |
1668 |
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f(ev)-5 b(aluations)24 b(to)2042 4500 y(up)r(date)c(the)h(rotation)e |
1669 |
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1670 |
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1671 |
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1672 |
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1673 |
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4786 y(SSD)i(particle)e(sim)n(ulation)h(sho)n(ws)f(a)h(7\045)g |
1657 |
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1658 |
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1659 |
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1660 |
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1661 |
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1662 |
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5168 y(illustrated)27 b(in)h(\014gure)f(1.)2125 5264 |
1663 |
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1664 |
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1665 |
< |
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1667 |
> |
5094 y(propagation)23 b(in)n(v)n(olv)n(es)h(a)h(sequence)g(of)h(matrix) |
1668 |
> |
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1669 |
> |
(matrix.)3026 5159 y Fn(15)3116 5189 y Fu(These)h(matrix)f(rotations)g |
1670 |
> |
(end)2042 5285 y(up)33 b(b)r(eing)g(more)f(costly)g(computationally)g |
1671 |
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(than)h(the)h(simpler)2042 5380 y(arithmetic)e(quaternion)e |
1672 |
> |
(propagation.)48 b(On)32 b(a)n(v)n(erage,)e(a)h(1000)p |
1673 |
> |
eop |
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|
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1675 |
< |
3 2 bop 4043 -299 a Ft(3)-139 -166 y |
1675 |
> |
3 2 bop 4043 -299 a Fu(3)-139 -166 y |
1676 |
|
gsave currentpoint currentpoint translate -90 neg rotate neg exch |
1677 |
|
neg exch translate |
1678 |
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-139 -166 a @beginspecial |
12414 |
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%%EndDocument |
12415 |
|
@endspecial 1302 -166 a |
12416 |
|
currentpoint grestore moveto |
12417 |
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1302 -166 a -150 1418 a Fq(FIG.)26 |
12417 |
> |
1302 -166 a -150 1418 a Fr(FIG.)26 |
12418 |
|
b(1:)34 b(Energy)26 b(conserv)l(ation)g(using)f(quaternion)h(based)f |
12419 |
|
(in)n(tegra-)-150 1505 y(tion)i(v)n(ersus)g(the)f(symplectic)h(step)f |
12420 |
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(metho)r(d)g(prop)r(osed)h(b)n(y)f(Dullw)n(e-)-150 1592 |
12421 |
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y(b)r(er)h Fr(et)j(al.)39 b Fq(with)27 b(increasing)i(time)e(step.)39 |
12421 |
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12422 |
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b(F)-6 b(or)27 b(eac)n(h)h(time)f(step,)h(the)-150 1680 |
12423 |
|
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12424 |
|
(step)g(in)n(tegra-)-150 1767 y(tor,)h(and)e(the)h(solid)h(line)f |
12425 |
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12426 |
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1854 y(The)22 b(larger)h(time)e(step)g(plots)h(are)h(shifted)f(up)e |
12427 |
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(from)i(the)f(true)g(energy)-150 1941 y(baseline)27 b(for)f(clarit)n(y) |
12428 |
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12429 |
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b(All)27 b(of)f(the)h(1000)e(SSD)i(parti-)-150 2317 y(cle)g(sim)n |
12430 |
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12431 |
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2412 y(the)40 b(only)f(di\013erence)h(w)n(as)f(the)h(metho)r(d)g(for)f |
12432 |
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12428 |
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12429 |
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12430 |
> |
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12431 |
> |
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12432 |
> |
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12433 |
> |
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12434 |
> |
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12435 |
> |
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12436 |
> |
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> |
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12438 |
> |
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12439 |
> |
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12440 |
> |
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12441 |
> |
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12442 |
> |
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12444 |
> |
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12445 |
> |
(conserv)n(e)g(en-)-150 3367 y(ergy)31 b(fairly)i(w)n(ell,)g(with)g |
12446 |
> |
(the)g(quaternion)f(metho)r(d)h(sho)n(wing)f(a)-150 3463 |
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|
y(sligh)n(t)d(energy)g(drift)h(o)n(v)n(er)d(time)j(in)g(the)g(0.5)f(fs) |
12448 |
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12448 |
> |
h(time)g(step)g(sim-)-150 3558 y(ulation.)47 b(A)n(t)31 |
12449 |
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b(time)h(steps)f(of)g(1)f(and)h(2)g(fs,)h(the)f(energy)f(conser-)-150 |
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12451 |
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(metho)r(d)g(are)f(clearly)-150 3081 y(demonstrated.)-67 |
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12453 |
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(w)n(as)f(un-)-150 3272 y(noticeable)36 b(for)h(time)g(steps)g(up)g(to) |
12454 |
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12450 |
> |
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12451 |
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(metho)r(d)g(are)f(clearly)-150 3749 y(demonstrated.)-67 |
12452 |
> |
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12453 |
> |
(w)n(as)f(un-)-150 3940 y(noticeable)36 b(for)h(time)g(steps)g(up)g(to) |
12454 |
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g(three)g(fem)n(toseconds.)64 b(A)-150 4035 y(sligh)n(t)40 |
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b(energy)f(drift)i(on)f(the)h(order)e(of)h(0.012)f(k)n(cal/mol)f(p)r |
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12456 |
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(step)g(of)g(four)f(fem)n(tosec-)-150 4226 y(onds,)34 |
12458 |
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12459 |
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12460 |
> |
b(o)23 b(insure)g(accuracy)f(in)h(the)h(con-)-150 4417 |
12461 |
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y(stan)n(t)j(energy)f(sim)n(ulations,)h(time)h(steps)f(w)n(ere)f(set)i |
12462 |
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|
b(alue)38 b(for)f(constan)n(t)g(pressure)g(sim)n(ulations)g(as)-150 |
12464 |
< |
3940 y(w)n(ell.)-67 4035 y(Ice)g(crystals)e(in)i(b)r(oth)g(the)h |
12465 |
< |
Fi(I)886 4047 y Fh(h)966 4035 y Ft(and)f Fi(I)1173 4047 |
12466 |
< |
y Fh(c)1244 4035 y Ft(lattices)f(w)n(ere)g(gen-)-150 |
12467 |
< |
4131 y(erated)k(as)g(starting)g(p)r(oin)n(ts)g(for)g(all)g(the)h(sim)n |
12468 |
< |
(ulations.)75 b(The)-150 4226 y Fi(I)-114 4238 y Fh(h)-38 |
12469 |
< |
4226 y Ft(crystals)31 b(w)n(ere)h(formed)g(b)n(y)g(\014rst)g(arranging) |
12470 |
< |
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12464 |
> |
4608 y(w)n(ell.)-67 4704 y(Ice)g(crystals)e(in)i(b)r(oth)g(the)h |
12465 |
> |
Fj(I)886 4716 y Fi(h)966 4704 y Fu(and)f Fj(I)1173 4716 |
12466 |
> |
y Fi(c)1244 4704 y Fu(lattices)f(w)n(ere)g(gen-)-150 |
12467 |
> |
4799 y(erated)k(as)g(starting)g(p)r(oin)n(ts)g(for)g(all)g(the)h(sim)n |
12468 |
> |
(ulations.)75 b(The)-150 4895 y Fj(I)-114 4907 y Fi(h)-38 |
12469 |
> |
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12470 |
> |
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|
(particles)f(in)n(to)g(a)g(\\hexagonal")e(ice)i(lattice)-150 |
12472 |
< |
4417 y(of)31 b(1024)d(particles.)45 b(Because)30 b(of)h(the)g(crystal)e |
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< |
(structure)h(of)h Fi(I)1849 4429 y Fh(h)-150 4513 y Ft(ice,)23 |
12472 |
> |
5086 y(of)31 b(1024)d(particles.)45 b(Because)30 b(of)h(the)g(crystal)e |
12473 |
> |
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12474 |
|
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12478 |
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12471 |
< |
(equilibrate)f(for)h(50)e(ps)2055 -166 y |
12475 |
> |
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> |
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12477 |
> |
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(t)e(freely)h(ab)r(out)2055 -166 y |
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gsave currentpoint currentpoint translate -90 neg rotate neg exch |
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2055 -166 a |
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@beginspecial 96 @llx 70 @lly 546 @urx 661 @ury 1842 |
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@rwi @setspecial |
12481 |
> |
2055 -166 a @beginspecial |
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> |
96 @llx 70 @lly 546 @urx 661 @ury 1842 @rwi @setspecial |
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|
%%BeginDocument: 1hdense.epsi |
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%%Title: 1hdense.ps |
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%%EndDocument |
20870 |
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@endspecial 3590 -166 a |
20871 |
|
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20872 |
< |
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20873 |
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20874 |
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20875 |
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20876 |
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20877 |
< |
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20878 |
< |
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20879 |
< |
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20880 |
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20881 |
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20885 |
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20872 |
> |
3590 -166 a 2042 1513 a Fr(FIG.)28 |
20873 |
> |
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20874 |
> |
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20875 |
> |
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20876 |
> |
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20879 |
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20880 |
> |
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20881 |
> |
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20882 |
> |
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20883 |
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20885 |
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20886 |
> |
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20887 |
> |
f(constan)n(t)g(pressure)g(of)g(1)h(atm.)52 b(This)33 |
20888 |
> |
b(pro)r(ce-)2042 2644 y(dure)i(resulted)g(in)h(structurally)f(stable)g |
20889 |
> |
Fj(I)3409 2656 y Fi(h)3488 2644 y Fu(ice)h(crystals)e(that)2042 |
20890 |
> |
2739 y(ob)r(ey)26 b(the)g(Bernal-F)-7 b(o)n(wler)24 b(rules)3084 |
20891 |
> |
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20892 |
> |
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20893 |
> |
(lattice)g Fj(I)3598 2847 y Fi(c)3661 2835 y Fu(ice)f(crystals,)2042 |
20894 |
> |
2930 y(with)22 b(eac)n(h)f(cubic)h(sim)n(ulation)f(b)r(o)n(x)g |
20895 |
> |
(consisting)g(of)g(either)h(512)e(or)2042 3026 y(1000)30 |
20896 |
|
b(particles.)51 b(Only)32 b(isotropic)f(v)n(olume)h(\015uctuations)g(w) |
20897 |
< |
n(ere)2042 2453 y(p)r(erformed)e(under)h(constan)n(t)f(pressure,)h(so)f |
20898 |
< |
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20899 |
< |
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20900 |
< |
b(RESUL)-7 b(TS)29 b(AND)g(DISCUSSION)2125 3038 y Ft(Melting)c(studies) |
20897 |
> |
n(ere)2042 3121 y(p)r(erformed)e(under)h(constan)n(t)f(pressure,)h(so)f |
20898 |
> |
(the)i(ratio)e(of)h(edge)2042 3217 y(lengths)c(remained)g(constan)n(t)g |
20899 |
> |
(throughout)g(the)h(sim)n(ulations.)2349 3493 y Fo(I)r(I)r(I.)90 |
20900 |
> |
b(RESUL)-7 b(TS)29 b(AND)g(DISCUSSION)2125 3706 y Fu(Melting)c(studies) |
20901 |
|
g(w)n(ere)g(p)r(erformed)f(on)h(the)h(randomized)e(ice)2042 |
20902 |
< |
3134 y(crystals)18 b(using)i(constan)n(t)f(pressure)f(and)i(temp)r |
20903 |
< |
(erature)g(dynam-)2042 3229 y(ics.)84 b(This)44 b(in)n(v)n(olv)n(ed)e |
20902 |
> |
3802 y(crystals)18 b(using)i(constan)n(t)f(pressure)f(and)i(temp)r |
20903 |
> |
(erature)g(dynam-)2042 3897 y(ics.)84 b(This)44 b(in)n(v)n(olv)n(ed)e |
20904 |
|
(an)h(initial)h(randomization)e(of)h(v)n(elo)r(ci-)2042 |
20905 |
< |
3324 y(ties)d(ab)r(out)h(the)g(starting)f(temp)r(erature)g(of)g(25)g(K) |
20906 |
< |
g(for)g(v)-5 b(ary-)2042 3420 y(ing)31 b(amoun)n(ts)f(of)h(time.)49 |
20907 |
< |
b(The)31 b(systems)f(w)n(ere)h(all)g(equilibrated)2042 |
20908 |
< |
3515 y(for)g(100)g(ps)h(prior)f(to)g(a)h(200)f(ps)g(data)h(collection)f |
20909 |
< |
(run)h(at)g(eac)n(h)2042 3611 y(temp)r(erature)i(setting,)j(ranging)c |
20910 |
< |
(from)i(25)f(to)g(400)g(K,)g(with)i(a)2042 3706 y(maxim)n(um)f(degree)f |
20911 |
< |
(incremen)n(t)h(of)g(25)f(K.)h(F)-7 b(or)35 b(regions)e(of)i(in-)2042 |
20912 |
< |
3802 y(terest)h(along)f(this)i(step)n(wise)f(progression,)g(the)h(temp) |
20913 |
< |
r(erature)2042 3897 y(incremen)n(t)i(w)n(as)g(decreased)f(from)h(25)g |
20914 |
< |
(K)g(to)g(10)g(and)h(then)g(5)2042 3993 y(K.)26 b(The)g(a)n(v)n(erage)e |
20915 |
< |
(densit)n(y)i(w)n(as)f(calculated)h(o)n(v)n(er)f(\014v)n(e)h(separate) |
20916 |
< |
2042 4088 y(sim)n(ulations)g(of)i Fi(I)2609 4100 y Fh(h)2679 |
20917 |
< |
4088 y Ft(ice,)g(and)f(the)h(results)e(are)h(sho)n(wn)f(in)i(\014gure) |
20918 |
< |
2042 4184 y(2.)2638 4460 y Fn(A.)88 b(Densit)n(y)29 b(Beha)n(vior)2125 |
20919 |
< |
4673 y Ft(In)e(the)h(initial)g(a)n(v)n(erage)d(densit)n(y)i(v)n(ersus)f |
20920 |
< |
(temp)r(erature)h(plot,)2042 4769 y(the)34 b(densit)n(y)g(maxim)n(um)g |
20921 |
< |
(clearly)f(app)r(ears)g(b)r(et)n(w)n(een)i(255)d(and)2042 |
20922 |
< |
4864 y(265)i(K.)h(The)h(calculated)f(densities)h(within)g(this)g(range) |
20923 |
< |
e(w)n(ere)2042 4960 y(nearly)f(indistinguishable,)i(as)e(can)g(b)r(e)h |
20924 |
< |
(seen)g(in)g(the)g(zo)r(om)f(of)2042 5055 y(this)k(region)f(of)i(in)n |
20925 |
< |
(terest,)h(sho)n(wn)e(in)g(\014gure)g(2.)66 b(The)37 |
20910 |
< |
b(greater)2042 5151 y(certain)n(t)n(y)24 b(of)h(the)h(a)n(v)n(erage)c |
20911 |
< |
(v)-5 b(alue)26 b(at)f(260)f(K)h(mak)n(es)f(a)h(go)r(o)r(d)f(ar-)2042 |
20912 |
< |
5246 y(gumen)n(t)k(for)g(the)h(actual)f(densit)n(y)g(maxim)n(um)g |
20913 |
< |
(residing)g(at)g(this)2042 5342 y(midp)r(oin)n(t)36 b(v)-5 |
20914 |
< |
b(alue.)61 b(Figure)35 b(2)g(w)n(as)g(constructed)g(using)g(ice)h |
20915 |
< |
Fi(I)4041 5354 y Fh(h)p eop |
20905 |
> |
3993 y(ties)31 b(ab)r(out)h(the)f(starting)g(temp)r(erature)g(of)g(25)g |
20906 |
> |
(K)g(for)f(v)-5 b(arying)2042 4088 y(amoun)n(ts)31 b(of)i(time.)51 |
20907 |
> |
b(The)33 b(systems)e(w)n(ere)h(all)g(equilibrated)g(for)2042 |
20908 |
> |
4184 y(100)25 b(ps)h(prior)f(to)i(a)f(200)f(ps)h(data)g(collection)g |
20909 |
> |
(run)g(at)g(eac)n(h)g(tem-)2042 4279 y(p)r(erature)g(setting,)h |
20910 |
> |
(ranging)f(from)h(25)f(to)h(400)f(K,)h(with)g(a)g(max-)2042 |
20911 |
> |
4375 y(im)n(um)33 b(degree)f(incremen)n(t)h(of)g(25)f(K.)h(F)-7 |
20912 |
> |
b(or)32 b(regions)g(of)h(in)n(terest)2042 4470 y(along)i(this)i(step)n |
20913 |
> |
(wise)f(progression,)g(the)h(temp)r(erature)f(incre-)2042 |
20914 |
> |
4566 y(men)n(t)28 b(w)n(as)g(decreased)f(from)h(25)f(K)h(to)h(10)e(and) |
20915 |
> |
h(then)h(5)f(K.)g(The)2042 4661 y(ab)r(o)n(v)n(e)e(equilibration)i(and) |
20916 |
> |
f(pro)r(duction)h(times)g(w)n(ere)f(su\016cien)n(t)2042 |
20917 |
> |
4757 y(in)g(that)g(the)g(system)f(v)n(olume)g(\015uctuations)h(damp)r |
20918 |
> |
(ened)g(out)g(in)2042 4852 y(all)34 b(but)g(the)h(v)n(ery)e(cold)g(sim) |
20919 |
> |
n(ulations)g(\(b)r(elo)n(w)h(225)f(K\).)h(In)g(or-)2042 |
20920 |
> |
4948 y(der)23 b(to)h(further)g(impro)n(v)n(e)e(statistics,)j(\014v)n(e) |
20921 |
> |
e(separate)g(sim)n(ulation)2042 5043 y(progressions)37 |
20922 |
> |
b(w)n(ere)i(p)r(erformed,)k(and)d(the)g(a)n(v)n(eraged)e(results)2042 |
20923 |
> |
5138 y(from)27 b(the)h Fj(I)2417 5150 y Fi(h)2488 5138 |
20924 |
> |
y Fu(melting)g(sim)n(ulations)f(are)f(sho)n(wn)h(in)h(\014gure)f(2.)p |
20925 |
> |
eop |
20926 |
|
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4 3 bop 4043 -299 a Ft(4)-150 -166 y |
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4 3 bop 4043 -299 a Fu(4)-150 -166 y |
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|
gsave currentpoint currentpoint translate -90 neg rotate neg exch |
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neg exch translate |
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-150 -166 a @beginspecial |
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@endspecial 1385 -166 a |
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currentpoint grestore moveto |
30049 |
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1385 -166 a -150 1525 a Fq(FIG.)81 |
30049 |
> |
1385 -166 a -150 1525 a Fr(FIG.)81 |
30050 |
|
b(3:)144 b(Densit)n(y)80 b(v)n(ersus)g(temp)r(erature)g(for)h(TIP4P) |
30051 |
< |
1805 1493 y Fc(18)1871 1525 y Fq(,)-150 1612 y(TIP3P)75 |
30052 |
< |
1580 y Fc(18)141 1612 y Fq(,)33 b(SPC/E)435 1580 y Fc(19)501 |
30053 |
< |
1612 y Fq(,)g(SSD)d(without)i(Reaction)f(Field,)j(SSD,)d(and)-150 |
30054 |
< |
1699 y(Exp)r(erimen)n(t)243 1667 y Fc(20)307 1699 y Fq(.)-150 |
30055 |
< |
1979 y Ft(crystals)24 b(for)g(the)h(initial)g(con\014guration;)f(and)h |
30056 |
< |
(though)g(not)g(pic-)-150 2075 y(tured,)h(the)f(sim)n(ulations)f |
30057 |
< |
(starting)g(from)h(ice)f Fi(I)1325 2087 y Fh(c)1385 2075 |
30058 |
< |
y Ft(crystal)f(con\014g-)-150 2170 y(urations)j(sho)n(w)n(ed)f(similar) |
30059 |
< |
h(results,)g(with)h(a)g(liquid-phase)f(den-)-150 2266 |
30060 |
< |
y(sit)n(y)g(maxim)n(um)h(in)f(this)h(same)f(region)f(\(b)r(et)n(w)n |
30061 |
< |
(een)i(255)e(and)i(260)-150 2361 y(K\).)f(In)h(addition,)g(the)g |
30062 |
< |
Fi(I)627 2373 y Fh(c)688 2361 y Ft(crystals)e(are)g(more)h(fragile)f |
30063 |
< |
(than)i(the)-150 2456 y Fi(I)-114 2468 y Fh(h)-37 2456 |
30064 |
< |
y Ft(crystals,)33 b(leading)f(them)i(to)f(deform)g(in)n(to)f(a)h(dense) |
30065 |
< |
g(glassy)-150 2552 y(state)d(at)h(lo)n(w)n(er)d(temp)r(eratures.)45 |
30066 |
< |
b(This)31 b(resulted)f(in)g(an)h(o)n(v)n(erall)-150 2647 |
30067 |
< |
y(lo)n(w)k(temp)r(erature)g(densit)n(y)h(maxim)n(um)g(at)f(200)f(K,)i |
30068 |
< |
(but)g(they)-150 2743 y(still)i(retained)g(a)g(common)f(liquid)i(state) |
30069 |
< |
f(densit)n(y)g(maxim)n(um)-150 2838 y(with)28 b(the)g |
30070 |
< |
Fi(I)218 2850 y Fh(h)289 2838 y Ft(sim)n(ulations.)-67 |
30071 |
< |
2934 y(The)19 b(densit)n(y)g(maxim)n(um)g(for)g(SSD)h(actually)e |
30072 |
< |
(compares)g(quite)-150 3029 y(fa)n(v)n(orably)h(to)j(other)f(simple)h |
30073 |
< |
(w)n(ater)f(mo)r(dels.)35 b(Figure)21 b(3)g(sho)n(ws)g(a)-150 |
30074 |
< |
3125 y(plot)j(of)g(these)f(\014ndings)h(with)g(the)h(densit)n(y)e |
30075 |
< |
(progression)e(of)j(sev-)-150 3220 y(eral)36 b(other)g(mo)r(dels)h(and) |
30076 |
< |
f(exp)r(erimen)n(t)h(obtained)g(from)f(other)-150 3316 |
30077 |
< |
y(sources.)134 3286 y Fm(18)o({20)328 3316 y Ft(Of)26 |
30051 |
> |
1805 1493 y Fc(19)1871 1525 y Fr(,)-150 1612 y(TIP3P)75 |
30052 |
> |
1580 y Fc(19)141 1612 y Fr(,)33 b(SPC/E)435 1580 y Fc(20)501 |
30053 |
> |
1612 y Fr(,)g(SSD)d(without)i(Reaction)f(Field,)j(SSD,)d(and)-150 |
30054 |
> |
1699 y(Exp)r(erimen)n(t)243 1667 y Fc(21)307 1699 y Fr(.)446 |
30055 |
> |
1979 y Fo(A.)88 b(Densit)n(y)29 b(Beha)n(vior)-67 2193 |
30056 |
> |
y Fu(In)f(the)g(initial)f(a)n(v)n(erage)e(densit)n(y)i(v)n(ersus)f |
30057 |
> |
(temp)r(erature)h(plot,)-150 2288 y(the)35 b(densit)n(y)f(maxim)n(um)g |
30058 |
> |
(clearly)f(app)r(ears)g(b)r(et)n(w)n(een)h(255)f(and)-150 |
30059 |
> |
2384 y(265)h(K.)i(The)f(calculated)g(densities)h(within)g(this)g(range) |
30060 |
> |
e(w)n(ere)-150 2479 y(nearly)f(indistinguishable,)i(as)e(can)g(b)r(e)i |
30061 |
> |
(seen)e(in)h(the)g(zo)r(om)f(of)-150 2575 y(this)38 b(region)e(of)h(in) |
30062 |
> |
n(terest,)i(sho)n(wn)e(in)h(\014gure)e(2.)66 b(The)37 |
30063 |
> |
b(greater)-150 2670 y(certain)n(t)n(y)24 b(of)h(the)h(a)n(v)n(erage)d |
30064 |
> |
(v)-5 b(alue)25 b(at)g(260)f(K)h(mak)n(es)f(a)h(go)r(o)r(d)g(ar-)-150 |
30065 |
> |
2766 y(gumen)n(t)j(for)g(the)h(actual)f(densit)n(y)g(maxim)n(um)g |
30066 |
> |
(residing)g(at)g(this)-150 2861 y(midp)r(oin)n(t)36 b(v)-5 |
30067 |
> |
b(alue.)61 b(Figure)35 b(2)g(w)n(as)g(constructed)g(using)g(ice)h |
30068 |
> |
Fj(I)1849 2873 y Fi(h)-150 2956 y Fu(crystals)24 b(for)g(the)h(initial) |
30069 |
> |
g(con\014guration;)f(and)h(though)g(not)g(pic-)-150 3052 |
30070 |
> |
y(tured,)h(the)f(sim)n(ulations)f(starting)g(from)h(ice)f |
30071 |
> |
Fj(I)1325 3064 y Fi(c)1385 3052 y Fu(crystal)f(con\014g-)-150 |
30072 |
> |
3147 y(urations)j(sho)n(w)n(ed)f(similar)h(results,)g(with)h(a)g |
30073 |
> |
(liquid-phase)f(den-)-150 3243 y(sit)n(y)g(maxim)n(um)h(in)f(this)h |
30074 |
> |
(same)f(region)f(\(b)r(et)n(w)n(een)i(255)e(and)i(260)-150 |
30075 |
> |
3338 y(K\).)f(In)h(addition,)g(the)g Fj(I)627 3350 y |
30076 |
> |
Fi(c)688 3338 y Fu(crystals)e(are)g(more)h(fragile)f(than)i(the)-150 |
30077 |
> |
3434 y Fj(I)-114 3446 y Fi(h)-37 3434 y Fu(crystals,)33 |
30078 |
> |
b(leading)f(them)i(to)f(deform)g(in)n(to)f(a)h(dense)g(glassy)-150 |
30079 |
> |
3529 y(state)d(at)h(lo)n(w)n(er)d(temp)r(eratures.)45 |
30080 |
> |
b(This)31 b(resulted)f(in)g(an)h(o)n(v)n(erall)-150 3625 |
30081 |
> |
y(lo)n(w)k(temp)r(erature)g(densit)n(y)h(maxim)n(um)g(at)f(200)f(K,)i |
30082 |
> |
(but)g(they)-150 3720 y(still)i(retained)g(a)g(common)f(liquid)i(state) |
30083 |
> |
f(densit)n(y)g(maxim)n(um)-150 3816 y(with)28 b(the)g |
30084 |
> |
Fj(I)218 3828 y Fi(h)289 3816 y Fu(sim)n(ulations.)-67 |
30085 |
> |
3911 y(The)19 b(densit)n(y)g(maxim)n(um)g(for)g(SSD)h(actually)e |
30086 |
> |
(compares)g(quite)-150 4007 y(fa)n(v)n(orably)h(to)j(other)f(simple)h |
30087 |
> |
(w)n(ater)f(mo)r(dels.)35 b(Figure)21 b(3)g(sho)n(ws)g(a)-150 |
30088 |
> |
4102 y(plot)j(of)g(these)f(\014ndings)h(with)g(the)h(densit)n(y)e |
30089 |
> |
(progression)e(of)j(sev-)-150 4198 y(eral)36 b(other)g(mo)r(dels)h(and) |
30090 |
> |
f(exp)r(erimen)n(t)h(obtained)g(from)f(other)-150 4293 |
30091 |
> |
y(sources.)134 4263 y Fn(19)o({21)328 4293 y Fu(Of)26 |
30092 |
|
b(the)g(listed)g(simple)g(w)n(ater)f(mo)r(dels,)h(SSD)h(has)-150 |
30093 |
< |
3411 y(results)d(closest)g(to)h(the)g(exp)r(erimen)n(tally)f(observ)n |
30094 |
< |
(ed)f(w)n(ater)h(den-)-150 3507 y(sit)n(y)i(maxim)n(um.)36 |
30093 |
> |
4389 y(results)d(closest)g(to)h(the)g(exp)r(erimen)n(tally)f(observ)n |
30094 |
> |
(ed)f(w)n(ater)h(den-)-150 4484 y(sit)n(y)i(maxim)n(um.)36 |
30095 |
|
b(Of)27 b(the)g(listed)f(w)n(ater)f(mo)r(dels,)i(TIP4P)e(has)h(a)-150 |
30096 |
< |
3602 y(densit)n(y)32 b(maxim)n(um)g(b)r(eha)n(vior)f(most)h(lik)n(e)g |
30097 |
< |
(that)h(seen)f(in)h(SSD.)-150 3698 y(Though)f(not)g(sho)n(wn,)h(it)f |
30098 |
< |
(is)h(useful)f(to)g(note)h(that)f(TIP5P)f(has)-150 3793 |
30099 |
< |
y(a)j(w)n(ater)f(densit)n(y)h(maxim)n(um)g(nearly)f(iden)n(tical)h |
30100 |
< |
(with)h(exp)r(eri-)-150 3889 y(men)n(t.)-67 3984 y(P)n(ossibly)c(of)i |
30101 |
< |
(more)g(imp)r(ortance)f(is)h(the)h(densit)n(y)e(scaling)g(of)-150 |
30102 |
< |
4080 y(SSD)27 b(relativ)n(e)f(to)h(other)f(common)g(mo)r(dels)h(at)f |
30103 |
< |
(an)n(y)g(giv)n(en)g(tem-)-150 4175 y(p)r(erature)31 |
30104 |
< |
b(\(Fig.)48 b(3\).)f(Note)32 b(that)f(the)h(SSD)g(mo)r(del)g(assumes)e |
30105 |
< |
(a)-150 4271 y(lo)n(w)n(er)e(densit)n(y)h(than)g(an)n(y)f(of)h(the)h |
30106 |
< |
(other)e(listed)i(mo)r(dels)f(at)g(the)-150 4366 y(same)i(pressure,)h |
30107 |
< |
(b)r(eha)n(vior)e(whic)n(h)i(is)g(esp)r(ecially)f(apparen)n(t)g(at)-150 |
30108 |
< |
4461 y(temp)r(eratures)h(greater)f(than)i(300)e(K.)h(Lo)n(w)n(er)f |
30109 |
< |
(than)i(exp)r(ected)-150 4557 y(densities)d(ha)n(v)n(e)f(b)r(een)h |
30110 |
< |
(observ)n(ed)e(for)i(other)f(systems)h(with)g(the)-150 |
30111 |
< |
4652 y(use)j(of)f(a)g(reaction)g(\014eld)h(for)f(long-range)e |
30112 |
< |
(electrostatic)i(in)n(ter-)-150 4748 y(actions,)h(so)e(the)i(most)e |
30113 |
< |
(lik)n(ely)h(reason)f(for)g(these)h(signi\014can)n(tly)-150 |
30114 |
< |
4843 y(lo)n(w)n(er)23 b(densities)h(in)h(these)g(sim)n(ulations)f(is)g |
30115 |
< |
(the)h(presence)f(of)g(the)-150 4939 y(reaction)36 b(\014eld.)353 |
30116 |
< |
4909 y Fm(11)460 4939 y Ft(In)h(order)e(to)i(test)g(the)g(e\013ect)g |
30117 |
< |
(of)g(the)g(reac-)-150 5034 y(tion)30 b(\014eld)h(on)f(the)h(densit)n |
30118 |
< |
(y)f(of)h(the)g(systems,)f(the)h(sim)n(ulations)-150 |
30119 |
< |
5130 y(w)n(ere)19 b(rep)r(eated)g(for)g(the)h(temp)r(erature)g(region)e |
30120 |
< |
(of)i(in)n(terest)f(with-)-150 5225 y(out)34 b(a)f(reaction)g(\014eld)h |
30121 |
< |
(presen)n(t.)54 b(The)34 b(results)f(of)h(these)g(sim)n(u-)-150 |
30122 |
< |
5321 y(lations)e(are)g(also)g(displa)n(y)n(ed)g(in)h(\014gure)f(3.)52 |
30123 |
< |
b(Without)34 b(reaction)2042 -83 y(\014eld,)27 b(these)g(densities)f |
30124 |
< |
(increase)g(considerably)f(to)i(m)n(uc)n(h)f(more)2042 |
30125 |
< |
12 y(exp)r(erimen)n(tally)33 b(reasonable)e(v)-5 b(alues,)35 |
30126 |
< |
b(esp)r(ecially)e(around)g(the)2042 108 y(freezing)i(p)r(oin)n(t)i(of)f |
30127 |
< |
(liquid)g(w)n(ater.)62 b(The)36 b(shap)r(e)g(of)h(the)f(curv)n(e)2042 |
30128 |
< |
203 y(is)g(similar)f(to)h(the)h(curv)n(e)e(pro)r(duced)h(from)g(SSD)h |
30129 |
< |
(sim)n(ulations)2042 299 y(using)j(reaction)g(\014eld,)k(sp)r |
30130 |
< |
(eci\014cally)d(the)g(rapidly)f(decreasing)2042 394 y(densities)31 |
30131 |
< |
b(at)g(higher)f(temp)r(eratures;)i(ho)n(w)n(ev)n(er,)e(a)g(sligh)n(t)h |
30132 |
< |
(shift)2042 490 y(in)d(the)g(densit)n(y)g(maxim)n(um)g(lo)r(cation,)f |
30133 |
< |
(do)n(wn)g(to)h(245)e(K,)i(is)g(ob-)2042 585 y(serv)n(ed.)39 |
30134 |
< |
b(This)29 b(is)g(probably)e(a)i(more)f(accurate)f(comparison)g(to)2042 |
30135 |
< |
681 y(the)i(other)g(listed)g(w)n(ater)f(mo)r(dels)i(in)f(that)g(no)g |
30136 |
< |
(long)g(range)f(cor-)2042 776 y(rections)e(w)n(ere)h(applied)h(in)g |
30137 |
< |
(those)f(sim)n(ulations.)3581 746 y Fm(18)o(,19)2125 |
30138 |
< |
872 y Ft(It)33 b(has)e(b)r(een)i(observ)n(ed)e(that)i(densities)f(are)f |
30139 |
< |
(dep)r(enden)n(t)i(on)2042 967 y(the)j(cuto\013)h(radius)e(used)h(for)f |
30140 |
< |
(a)h(v)-5 b(ariet)n(y)35 b(of)h(w)n(ater)f(mo)r(dels)h(in)2042 |
30141 |
< |
1063 y(sim)n(ulations)g(b)r(oth)i(with)g(and)f(without)h(the)g(use)f |
30142 |
< |
(of)g(reaction)2042 1158 y(\014eld.)2217 1128 y Fm(11)2323 |
30143 |
< |
1158 y Ft(In)f(order)e(to)h(address)g(the)h(p)r(ossible)f(a\013ect)g |
30144 |
< |
(of)h(cuto\013)2042 1254 y(radius,)26 b(sim)n(ulations)g(w)n(ere)h(p)r |
30145 |
< |
(erformed)f(with)i(a)e(dip)r(olar)h(cuto\013)2042 1349 |
30146 |
< |
y(radius)j(of)g(12.0)2571 1334 y(\027)2571 1349 y(A)h(to)g(complimen)n |
30147 |
< |
(t)f(the)i(previous)d(SSD)j(sim)n(u-)2042 1445 y(lations,)e(all)g(p)r |
30148 |
< |
(erformed)g(with)h(a)f(cuto\013)g(of)g(9.0)3587 1430 |
30149 |
< |
y(\027)3587 1445 y(A.)h(All)f(the)h(re-)2042 1540 y(sulting)e |
30150 |
< |
(densities)h(o)n(v)n(erlapp)r(ed)e(within)j(error)c(and)j(sho)n(w)n(ed) |
30151 |
< |
e(no)2042 1636 y(signi\014can)n(t)21 b(trend)h(in)g(lo)n(w)n(er)f(or)g |
30152 |
< |
(higher)g(densities)i(as)e(a)h(function)2042 1731 y(of)33 |
30153 |
< |
b(cuto\013)h(radius,)h(b)r(oth)f(for)f(sim)n(ulations)g(with)h(and)g |
30154 |
< |
(without)2042 1826 y(reaction)39 b(\014eld.)77 b(These)40 |
30155 |
< |
b(results)g(indicate)h(that)g(there)f(is)g(no)2042 1922 |
30156 |
< |
y(ma)5 b(jor)26 b(b)r(ene\014t)i(in)f(c)n(ho)r(osing)f(a)h(longer)f |
30157 |
< |
(cuto\013)i(radius)e(in)i(sim)n(u-)2042 2017 y(lations)23 |
30158 |
< |
b(using)h(SSD.)h(This)f(is)g(comforting)f(in)h(that)g(the)h(use)f(of)g |
30159 |
< |
(a)2042 2113 y(longer)e(cuto\013)h(radius)f(results)h(in)g(a)g(near)f |
30160 |
< |
(doubling)h(of)g(the)h(time)2042 2208 y(required)i(to)i(compute)g(a)f |
30161 |
< |
(single)g(tra)5 b(jectory)-7 b(.)2596 2485 y Fn(B.)88 |
30162 |
< |
b(T)-7 b(ransp)r(ort)30 b(Beha)n(vior)2125 2698 y Ft(Of)f(imp)r |
30163 |
< |
(ortance)f(in)h(these)f(t)n(yp)r(es)h(of)g(studies)f(are)g(the)h |
30164 |
< |
(trans-)2042 2794 y(p)r(ort)44 b(prop)r(erties)f(of)h(the)g(particles)f |
30165 |
< |
(and)h(ho)n(w)f(they)h(c)n(hange)2042 2889 y(when)29 |
30166 |
< |
b(altering)f(the)h(en)n(vironmen)n(tal)e(conditions.)41 |
30167 |
< |
b(In)29 b(order)e(to)2042 2985 y(prob)r(e)34 b(transp)r(ort,)i(constan) |
30168 |
< |
n(t)d(energy)h(sim)n(ulations)g(w)n(ere)g(p)r(er-)2042 |
30169 |
< |
3080 y(formed)27 b(ab)r(out)g(the)h(a)n(v)n(erage)c(densit)n(y)j(unco)n |
30170 |
< |
(v)n(ered)f(b)n(y)h(the)h(con-)2042 3175 y(stan)n(t)21 |
30171 |
< |
b(pressure)g(sim)n(ulations.)34 b(Sim)n(ulations)22 b(started)f(with)h |
30172 |
< |
(ran-)2042 3271 y(domized)32 b(v)n(elo)r(cities)f(and)h(underw)n(en)n |
30173 |
< |
(t)g(50)f(ps)h(of)h(temp)r(erature)2042 3366 y(scaling)25 |
30174 |
< |
b(and)h(50)f(ps)h(of)g(constan)n(t)f(energy)g(equilibration)g(b)r |
30175 |
< |
(efore)2042 3462 y(obtaining)32 b(a)h(200)e(ps)i(tra)5 |
30176 |
< |
b(jectory)-7 b(.)52 b(Di\013usion)33 b(constan)n(ts)f(w)n(ere)2042 |
30177 |
< |
3557 y(calculated)27 b(via)h(ro)r(ot-mean)f(square)f(deviation)i |
30178 |
< |
(analysis.)37 b(The)2042 3653 y(a)n(v)n(eraged)e(results)i(from)h(5)f |
30179 |
< |
(sets)h(of)f(these)h(NVE)g(sim)n(ulations)2042 3748 y(is)29 |
30180 |
< |
b(displa)n(y)n(ed)f(in)i(\014gure)f(4,)g(alongside)f(exp)r(erimen)n |
30181 |
< |
(tal,)h(SPC/E,)2042 3844 y(and)e(TIP5P)f(results.)2735 |
30182 |
< |
3814 y Fm(4,19,21,22)2125 3939 y Ft(The)38 b(observ)n(ed)e(v)-5 |
30183 |
< |
b(alues)37 b(for)g(the)h(di\013usion)g(constan)n(t)f(p)r(oin)n(t)2042 |
30184 |
< |
4035 y(out)45 b(one)g(of)g(the)h(strengths)e(of)h(the)h(SSD)g(mo)r |
30185 |
< |
(del.)90 b(Of)45 b(the)2042 4130 y(three)39 b(exp)r(erimen)n(tal)g(mo)r |
30186 |
< |
(dels)g(sho)n(wn,)j(the)e(SSD)g(mo)r(del)g(has)2042 4226 |
30187 |
< |
y(the)23 b(most)g(accurate)f(depiction)i(of)f(the)g(di\013usion)h |
30188 |
< |
(trend)f(seen)g(in)2042 4321 y(exp)r(erimen)n(t)i(in)g(b)r(oth)h(the)g |
30189 |
< |
(sup)r(erco)r(oled)e(and)h(normal)f(regimes.)2042 4417 |
30096 |
> |
4580 y(densit)n(y)32 b(maxim)n(um)g(b)r(eha)n(vior)f(most)h(lik)n(e)g |
30097 |
> |
(that)h(seen)f(in)h(SSD.)-150 4675 y(Though)25 b(not)h(sho)n(wn,)f(it)h |
30098 |
> |
(is)g(useful)g(to)f(note)h(that)g(TIP5P)e(has)h(a)-150 |
30099 |
> |
4771 y(w)n(ater)i(densit)n(y)g(maxim)n(um)g(nearly)g(iden)n(tical)g(to) |
30100 |
> |
h(exp)r(erimen)n(t.)-67 4866 y(P)n(ossibly)j(of)i(more)g(imp)r(ortance) |
30101 |
> |
f(is)h(the)h(densit)n(y)e(scaling)g(of)-150 4961 y(SSD)27 |
30102 |
> |
b(relativ)n(e)f(to)h(other)f(common)g(mo)r(dels)h(at)f(an)n(y)g(giv)n |
30103 |
> |
(en)g(tem-)-150 5057 y(p)r(erature)31 b(\(Fig.)48 b(3\).)f(Note)32 |
30104 |
> |
b(that)f(the)h(SSD)g(mo)r(del)g(assumes)e(a)-150 5152 |
30105 |
> |
y(lo)n(w)n(er)e(densit)n(y)h(than)g(an)n(y)f(of)h(the)h(other)e(listed) |
30106 |
> |
i(mo)r(dels)f(at)g(the)-150 5248 y(same)i(pressure,)h(b)r(eha)n(vior)e |
30107 |
> |
(whic)n(h)i(is)g(esp)r(ecially)f(apparen)n(t)g(at)-150 |
30108 |
> |
5343 y(temp)r(eratures)h(greater)f(than)i(300)e(K.)h(Lo)n(w)n(er)f |
30109 |
> |
(than)i(exp)r(ected)2042 -83 y(densities)d(ha)n(v)n(e)e(b)r(een)j |
30110 |
> |
(observ)n(ed)d(for)i(other)f(systems)g(with)i(the)2042 |
30111 |
> |
12 y(use)h(of)h(a)f(reaction)g(\014eld)h(for)f(long-range)e |
30112 |
> |
(electrostatic)i(in)n(ter-)2042 108 y(actions,)g(so)g(the)g(most)g(lik) |
30113 |
> |
n(ely)g(reason)e(for)i(these)g(signi\014can)n(tly)2042 |
30114 |
> |
203 y(lo)n(w)n(er)23 b(densities)h(in)h(these)g(sim)n(ulations)e(is)i |
30115 |
> |
(the)g(presence)e(of)i(the)2042 299 y(reaction)f(\014eld.)2533 |
30116 |
> |
269 y Fn(12)2629 299 y Fu(In)h(order)f(to)h(test)g(the)h(e\013ect)g(of) |
30117 |
> |
f(the)g(reaction)2042 394 y(\014eld)j(on)g(the)h(densit)n(y)f(of)g(the) |
30118 |
> |
g(systems,)g(the)h(sim)n(ulations)e(w)n(ere)2042 490 |
30119 |
> |
y(rep)r(eated)32 b(for)g(the)i(temp)r(erature)e(region)g(of)g(in)n |
30120 |
> |
(terest)h(without)2042 585 y(a)27 b(reaction)g(\014eld)h(presen)n(t.)37 |
30121 |
> |
b(The)28 b(results)f(of)h(these)g(sim)n(ulations)2042 |
30122 |
> |
681 y(are)38 b(also)g(displa)n(y)n(ed)h(in)g(\014gure)g(3.)71 |
30123 |
> |
b(Without)41 b(reaction)d(\014eld,)2042 776 y(these)26 |
30124 |
> |
b(densities)f(increase)g(considerably)f(to)i(more)f(exp)r(erimen-)2042 |
30125 |
> |
872 y(tally)43 b(reasonable)e(v)-5 b(alues,)46 b(esp)r(ecially)d |
30126 |
> |
(around)e(the)j(freezing)2042 967 y(p)r(oin)n(t)37 b(of)g(liquid)h(w)n |
30127 |
> |
(ater.)64 b(The)38 b(shap)r(e)e(of)i(the)f(curv)n(e)f(is)h(simi-)2042 |
30128 |
> |
1063 y(lar)g(to)h(the)g(curv)n(e)f(pro)r(duced)h(from)g(SSD)g(sim)n |
30129 |
> |
(ulations)g(using)2042 1158 y(reaction)e(\014eld,)k(sp)r(eci\014cally)c |
30130 |
> |
(the)i(rapidly)e(decreasing)f(densi-)2042 1254 y(ties)24 |
30131 |
> |
b(at)g(higher)g(temp)r(eratures;)g(ho)n(w)n(ev)n(er,)f(a)h(sligh)n(t)g |
30132 |
> |
(shift)g(in)h(the)2042 1349 y(densit)n(y)30 b(maxim)n(um)g(lo)r |
30133 |
> |
(cation,)g(do)n(wn)f(to)h(245)f(K,)h(is)g(observ)n(ed.)2042 |
30134 |
> |
1445 y(This)21 b(is)f(probably)g(a)g(more)g(accurate)g(comparison)f(to) |
30135 |
> |
i(the)g(other)2042 1540 y(listed)f(w)n(ater)f(mo)r(dels)g(in)h(that)g |
30136 |
> |
(no)g(long)f(range)f(corrections)g(w)n(ere)2042 1636 |
30137 |
> |
y(applied)27 b(in)h(those)f(sim)n(ulations.)3079 1605 |
30138 |
> |
y Fn(19,20)2125 1731 y Fu(It)33 b(has)e(b)r(een)i(observ)n(ed)e(that)i |
30139 |
> |
(densities)f(are)f(dep)r(enden)n(t)i(on)2042 1826 y(the)j(cuto\013)h |
30140 |
> |
(radius)e(used)h(for)f(a)h(v)-5 b(ariet)n(y)35 b(of)h(w)n(ater)f(mo)r |
30141 |
> |
(dels)h(in)2042 1922 y(sim)n(ulations)g(b)r(oth)i(with)g(and)f(without) |
30142 |
> |
h(the)g(use)f(of)g(reaction)2042 2017 y(\014eld.)2217 |
30143 |
> |
1987 y Fn(12)2323 2017 y Fu(In)f(order)e(to)h(address)g(the)h(p)r |
30144 |
> |
(ossible)f(a\013ect)g(of)h(cuto\013)2042 2113 y(radius,)26 |
30145 |
> |
b(sim)n(ulations)g(w)n(ere)h(p)r(erformed)f(with)i(a)e(dip)r(olar)h |
30146 |
> |
(cuto\013)2042 2208 y(radius)j(of)g(12.0)2571 2193 y(\027)2571 |
30147 |
> |
2208 y(A)h(to)g(complimen)n(t)f(the)i(previous)d(SSD)j(sim)n(u-)2042 |
30148 |
> |
2304 y(lations,)e(all)g(p)r(erformed)g(with)h(a)f(cuto\013)g(of)g(9.0) |
30149 |
> |
3587 2289 y(\027)3587 2304 y(A.)h(All)f(the)h(re-)2042 |
30150 |
> |
2399 y(sulting)e(densities)h(o)n(v)n(erlapp)r(ed)e(within)j(error)c |
30151 |
> |
(and)j(sho)n(w)n(ed)e(no)2042 2495 y(signi\014can)n(t)21 |
30152 |
> |
b(trend)h(in)g(lo)n(w)n(er)f(or)g(higher)g(densities)i(as)e(a)h |
30153 |
> |
(function)2042 2590 y(of)33 b(cuto\013)h(radius,)h(b)r(oth)f(for)f(sim) |
30154 |
> |
n(ulations)g(with)h(and)g(without)2042 2686 y(reaction)39 |
30155 |
> |
b(\014eld.)77 b(These)40 b(results)g(indicate)h(that)g(there)f(is)g(no) |
30156 |
> |
2042 2781 y(ma)5 b(jor)26 b(b)r(ene\014t)i(in)f(c)n(ho)r(osing)f(a)h |
30157 |
> |
(longer)f(cuto\013)i(radius)e(in)i(sim)n(u-)2042 2877 |
30158 |
> |
y(lations)23 b(using)h(SSD.)h(This)f(is)g(comforting)f(in)h(that)g(the) |
30159 |
> |
h(use)f(of)g(a)2042 2972 y(longer)e(cuto\013)h(radius)f(results)h(in)g |
30160 |
> |
(a)g(near)f(doubling)h(of)g(the)h(time)2042 3068 y(required)i(to)i |
30161 |
> |
(compute)g(a)f(single)g(tra)5 b(jectory)-7 b(.)2596 3344 |
30162 |
> |
y Fo(B.)88 b(T)-7 b(ransp)r(ort)30 b(Beha)n(vior)2125 |
30163 |
> |
3557 y Fu(Of)f(imp)r(ortance)f(in)h(these)f(t)n(yp)r(es)h(of)g(studies) |
30164 |
> |
f(are)g(the)h(trans-)2042 3653 y(p)r(ort)44 b(prop)r(erties)f(of)h(the) |
30165 |
> |
g(particles)f(and)h(ho)n(w)f(they)h(c)n(hange)2042 3748 |
30166 |
> |
y(when)29 b(altering)f(the)h(en)n(vironmen)n(tal)e(conditions.)41 |
30167 |
> |
b(In)29 b(order)e(to)2042 3844 y(prob)r(e)34 b(transp)r(ort,)i(constan) |
30168 |
> |
n(t)d(energy)h(sim)n(ulations)g(w)n(ere)g(p)r(er-)2042 |
30169 |
> |
3939 y(formed)27 b(ab)r(out)g(the)h(a)n(v)n(erage)c(densit)n(y)j(unco)n |
30170 |
> |
(v)n(ered)f(b)n(y)h(the)h(con-)2042 4035 y(stan)n(t)21 |
30171 |
> |
b(pressure)g(sim)n(ulations.)34 b(Sim)n(ulations)22 b(started)f(with)h |
30172 |
> |
(ran-)2042 4130 y(domized)32 b(v)n(elo)r(cities)f(and)h(underw)n(en)n |
30173 |
> |
(t)g(50)f(ps)h(of)h(temp)r(erature)2042 4226 y(scaling)25 |
30174 |
> |
b(and)h(50)f(ps)h(of)g(constan)n(t)f(energy)g(equilibration)g(b)r |
30175 |
> |
(efore)2042 4321 y(obtaining)32 b(a)h(200)e(ps)i(tra)5 |
30176 |
> |
b(jectory)-7 b(.)52 b(Di\013usion)33 b(constan)n(ts)f(w)n(ere)2042 |
30177 |
> |
4417 y(calculated)27 b(via)h(ro)r(ot-mean)f(square)f(deviation)i |
30178 |
> |
(analysis.)37 b(The)2042 4512 y(a)n(v)n(eraged)e(results)i(from)h(5)f |
30179 |
> |
(sets)h(of)f(these)h(NVE)g(sim)n(ulations)2042 4608 y(is)29 |
30180 |
> |
b(displa)n(y)n(ed)f(in)i(\014gure)f(4,)g(alongside)f(exp)r(erimen)n |
30181 |
> |
(tal,)h(SPC/E,)2042 4703 y(and)e(TIP5P)f(results.)2735 |
30182 |
> |
4673 y Fn(4,20,22,23)2125 4799 y Fu(The)38 b(observ)n(ed)e(v)-5 |
30183 |
> |
b(alues)37 b(for)g(the)h(di\013usion)g(constan)n(t)f(p)r(oin)n(t)2042 |
30184 |
> |
4894 y(out)45 b(one)g(of)g(the)h(strengths)e(of)h(the)h(SSD)g(mo)r |
30185 |
> |
(del.)90 b(Of)45 b(the)2042 4990 y(three)39 b(exp)r(erimen)n(tal)g(mo)r |
30186 |
> |
(dels)g(sho)n(wn,)j(the)e(SSD)g(mo)r(del)g(has)2042 5085 |
30187 |
> |
y(the)23 b(most)g(accurate)f(depiction)i(of)f(the)g(di\013usion)h |
30188 |
> |
(trend)f(seen)g(in)2042 5180 y(exp)r(erimen)n(t)i(in)g(b)r(oth)h(the)g |
30189 |
> |
(sup)r(erco)r(oled)e(and)h(normal)f(regimes.)2042 5276 |
30190 |
|
y(SPC/E)19 b(do)r(es)h(a)g(resp)r(ectable)f(job)h(b)n(y)g(getting)g |
30191 |
< |
(similar)g(v)-5 b(alues)20 b(as)2042 4512 y(SSD)28 b(and)f(exp)r |
30192 |
< |
(erimen)n(t)h(around)e(290)g(K;)h(ho)n(w)n(ev)n(er,)f(it)i(deviates) |
30169 |
< |
2042 4608 y(at)c(b)r(oth)h(higher)f(and)h(lo)n(w)n(er)e(temp)r |
30170 |
< |
(eratures,)h(failing)h(to)f(predict)2042 4703 y(the)33 |
30171 |
< |
b(exp)r(erimen)n(tal)e(trend.)51 b(TIP5P)31 b(and)i(SSD)g(b)r(oth)f |
30172 |
< |
(start)g(o\013)2042 4799 y(lo)n(w)i(at)h(the)g(colder)f(temp)r |
30173 |
< |
(eratures)h(and)g(tend)g(to)g(di\013use)h(to)r(o)2042 |
30174 |
< |
4894 y(rapidly)c(at)i(the)f(higher)g(temp)r(eratures.)53 |
30175 |
< |
b(This)33 b(t)n(yp)r(e)h(of)f(trend)2042 4990 y(at)e(the)g(higher)f |
30176 |
< |
(temp)r(eratures)h(is)g(not)g(surprising)e(in)j(that)f(the)2042 |
30177 |
< |
5085 y(densities)c(of)h(b)r(oth)g(TIP5P)d(and)j(SSD)g(are)e(lo)n(w)n |
30178 |
< |
(er)g(than)i(exp)r(eri-)2042 5180 y(men)n(tal)d(w)n(ater)g(at)g(temp)r |
30179 |
< |
(eratures)g(higher)g(than)h(ro)r(om)e(temp)r(er-)2042 |
30180 |
< |
5276 y(ature.)33 b(When)21 b(calculating)e(the)h(di\013usion)g(co)r |
30181 |
< |
(e\016cien)n(ts)f(for)g(SSD)2042 5371 y(at)32 b(exp)r(erimen)n(tal)f |
30182 |
< |
(densities,)i(the)f(resulting)g(v)-5 b(alues)31 b(fall)h(more)p |
30191 |
> |
(similar)g(v)-5 b(alues)20 b(as)2042 5371 y(SSD)28 b(and)f(exp)r |
30192 |
> |
(erimen)n(t)h(around)e(290)g(K;)h(ho)n(w)n(ev)n(er,)f(it)i(deviates)p |
30193 |
|
eop |
30194 |
|
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30195 |
< |
5 4 bop 4043 -299 a Ft(5)-129 -166 y |
30195 |
> |
5 4 bop 4043 -299 a Fu(5)-129 -166 y |
30196 |
|
gsave currentpoint currentpoint translate -90 neg rotate neg exch |
30197 |
|
neg exch translate |
30198 |
|
-129 -166 a @beginspecial |
38175 |
|
%%EndDocument |
38176 |
|
@endspecial 1406 -166 a |
38177 |
|
currentpoint grestore moveto |
38178 |
< |
1406 -166 a -150 1513 a Fq(FIG.)22 |
38178 |
> |
1406 -166 a -150 1513 a Fr(FIG.)22 |
38179 |
|
b(4:)33 b(Av)n(erage)22 b(di\013usion)f(co)r(e\016cien)n(t)i(o)n(v)n |
38180 |
|
(er)e(increasing)i(temp)r(era-)-150 1600 y(ture)c(for)i(SSD,)e(SPC/E) |
38181 |
< |
543 1568 y Fc(19)609 1600 y Fq(,)i(TIP5P)876 1568 y Fc(4)911 |
38182 |
< |
1600 y Fq(,)g(and)f(Exp)r(erimen)n(tal)f(data)g(from)-150 |
38183 |
< |
1687 y(Gillen)27 b Fr(et)h(al.)248 1655 y Fc(21)312 1687 |
38184 |
< |
y Fq(,)e(and)g(from)f(Mills)853 1655 y Fc(22)920 1687 |
38185 |
< |
y Fq(.)-150 1967 y Ft(in)f(line)h(with)f(exp)r(erimen)n(t)g(at)g(these) |
38186 |
< |
g(temp)r(eratures,)g(alb)r(eit)g(not)-150 2063 y(at)g(standard)e |
38187 |
< |
(pressure.)35 b(Results)23 b(under)h(these)g(conditions)f(can)-150 |
38188 |
< |
2158 y(b)r(e)28 b(found)g(later)f(in)h(this)g(pap)r(er.)-15 |
38189 |
< |
2434 y Fn(C.)88 b(Structural)32 b(Changes)d(and)h(Characterization)-67 |
38190 |
< |
2648 y Ft(By)e(starting)f(the)h(sim)n(ulations)f(from)g(the)i |
38191 |
< |
(crystalline)e(state,)-150 2743 y(the)f(melting)h(transition)e(and)h |
38192 |
< |
(the)g(ice)g(structure)f(can)h(b)r(e)g(stud-)-150 2839 |
38193 |
< |
y(ied)20 b(along)f(with)h(the)h(liquid)f(phase)g(b)r(eha)n(vior)e(b)r |
38194 |
< |
(ey)n(ond)i(the)g(melt-)-150 2934 y(ing)27 b(p)r(oin)n(t.)37 |
38181 |
> |
543 1568 y Fc(20)609 1600 y Fr(,)i(TIP5P)876 1568 y Fc(4)911 |
38182 |
> |
1600 y Fr(,)g(and)f(Exp)r(erimen)n(tal)f(data)g(from)-150 |
38183 |
> |
1687 y(Gillen)27 b Fs(et)h(al.)248 1655 y Fc(22)312 1687 |
38184 |
> |
y Fr(,)e(and)g(from)f(Mills)853 1655 y Fc(23)920 1687 |
38185 |
> |
y Fr(.)-150 1967 y Fu(at)f(b)r(oth)i(higher)d(and)i(lo)n(w)n(er)e(temp) |
38186 |
> |
r(eratures,)i(failing)f(to)g(predict)-150 2063 y(the)33 |
38187 |
> |
b(exp)r(erimen)n(tal)f(trend.)51 b(TIP5P)31 b(and)h(SSD)h(b)r(oth)g |
38188 |
> |
(start)e(o\013)-150 2158 y(lo)n(w)j(at)h(the)h(colder)e(temp)r |
38189 |
> |
(eratures)g(and)h(tend)g(to)g(di\013use)h(to)r(o)-150 |
38190 |
> |
2254 y(rapidly)d(at)g(the)g(higher)g(temp)r(eratures.)53 |
38191 |
> |
b(This)34 b(t)n(yp)r(e)f(of)g(trend)-150 2349 y(at)e(the)g(higher)g |
38192 |
> |
(temp)r(eratures)f(is)h(not)g(surprising)e(in)j(that)f(the)-150 |
38193 |
> |
2445 y(densities)c(of)h(b)r(oth)g(TIP5P)e(and)h(SSD)h(are)f(lo)n(w)n |
38194 |
> |
(er)e(than)j(exp)r(eri-)-150 2540 y(men)n(tal)d(w)n(ater)g(at)g(temp)r |
38195 |
> |
(eratures)g(higher)g(than)h(ro)r(om)e(temp)r(er-)-150 |
38196 |
> |
2635 y(ature.)34 b(When)20 b(calculating)f(the)h(di\013usion)g(co)r |
38197 |
> |
(e\016cien)n(ts)f(for)h(SSD)-150 2731 y(at)32 b(exp)r(erimen)n(tal)f |
38198 |
> |
(densities,)i(the)f(resulting)g(v)-5 b(alues)31 b(fall)h(more)-150 |
38199 |
> |
2826 y(in)24 b(line)h(with)f(exp)r(erimen)n(t)g(at)g(these)g(temp)r |
38200 |
> |
(eratures,)g(alb)r(eit)g(not)-150 2922 y(at)g(standard)e(pressure.)35 |
38201 |
> |
b(Results)23 b(under)h(these)g(conditions)f(can)-150 |
38202 |
> |
3017 y(b)r(e)28 b(found)g(later)f(in)h(this)g(pap)r(er.)-15 |
38203 |
> |
3294 y Fo(C.)88 b(Structural)32 b(Changes)d(and)h(Characterization)-67 |
38204 |
> |
3507 y Fu(By)e(starting)f(the)h(sim)n(ulations)f(from)g(the)i |
38205 |
> |
(crystalline)e(state,)-150 3603 y(the)f(melting)h(transition)e(and)h |
38206 |
> |
(the)g(ice)g(structure)f(can)h(b)r(e)g(stud-)-150 3698 |
38207 |
> |
y(ied)20 b(along)f(with)h(the)h(liquid)f(phase)g(b)r(eha)n(vior)e(b)r |
38208 |
> |
(ey)n(ond)i(the)g(melt-)-150 3794 y(ing)27 b(p)r(oin)n(t.)37 |
38209 |
|
b(T)-7 b(o)26 b(lo)r(cate)h(the)g(melting)g(transition,)g(the)g |
38210 |
< |
(constan)n(t)-150 3030 y(pressure)22 b(heat)i(capacit)n(y)e(\(C)766 |
38211 |
< |
3042 y Fm(p)807 3030 y Ft(\))i(w)n(as)e(monitored)h(in)h(eac)n(h)f(of)g |
38212 |
< |
(the)-150 3125 y(sim)n(ulations.)34 b(In)22 b(the)g(melting)f(sim)n |
38213 |
< |
(ulations)g(of)h(the)g(1024)d(parti-)-150 3221 y(cle)i(ice)g |
38214 |
< |
Fi(I)122 3233 y Fh(h)187 3221 y Ft(sim)n(ulations,)g(a)g(large)e(spik)n |
38215 |
< |
(e)i(in)g(C)1252 3233 y Fm(p)1314 3221 y Ft(o)r(ccurs)f(at)h(245)f(K,) |
38216 |
< |
-150 3316 y(indicating)33 b(a)g(\014rst)g(order)f(phase)g(transition)h |
38217 |
< |
(for)g(the)g(melting)-150 3412 y(of)h(these)g(ice)f(crystals.)54 |
38210 |
> |
(constan)n(t)-150 3889 y(pressure)22 b(heat)i(capacit)n(y)e(\(C)766 |
38211 |
> |
3901 y Fn(p)807 3889 y Fu(\))i(w)n(as)e(monitored)h(in)h(eac)n(h)f(of)g |
38212 |
> |
(the)-150 3984 y(sim)n(ulations.)34 b(In)22 b(the)g(melting)f(sim)n |
38213 |
> |
(ulations)g(of)h(the)g(1024)d(parti-)-150 4080 y(cle)i(ice)g |
38214 |
> |
Fj(I)122 4092 y Fi(h)187 4080 y Fu(sim)n(ulations,)g(a)g(large)e(spik)n |
38215 |
> |
(e)i(in)g(C)1252 4092 y Fn(p)1314 4080 y Fu(o)r(ccurs)f(at)h(245)f(K,) |
38216 |
> |
-150 4175 y(indicating)33 b(a)g(\014rst)g(order)f(phase)g(transition)h |
38217 |
> |
(for)g(the)g(melting)-150 4271 y(of)h(these)g(ice)f(crystals.)54 |
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b(When)35 b(the)f(reaction)f(\014eld)h(is)f(turned)-150 |
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3507 y(o\013,)22 b(the)g(melting)f(transition)f(o)r(ccurs)g(at)h(235)f |
38220 |
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(K.)h(These)f(melting)-150 3603 y(transitions)25 b(are)h(considerably)e |
38221 |
< |
(lo)n(w)n(er)h(than)h(the)h(exp)r(erimen)n(tal)-150 3698 |
38219 |
> |
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38220 |
> |
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38221 |
> |
(lo)n(w)n(er)h(than)h(the)h(exp)r(erimen)n(tal)-150 4557 |
38222 |
|
y(v)-5 b(alue,)31 b(but)g(this)g(is)f(not)g(surprising)f(in)i(that)g |
38223 |
< |
(SSD)g(is)f(a)g(simple)-150 3794 y(rigid)d(b)r(o)r(dy)h(mo)r(del)g |
38224 |
< |
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38225 |
< |
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38223 |
> |
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38224 |
> |
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38225 |
> |
b(analyses)e(for)i(understanding)f(the)h(melt-)-150 4844 |
38226 |
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y(ing)48 b(phase-transition)e(pro)r(cess)h(w)n(ere)g(p)r(erformed)h |
38227 |
< |
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38228 |
< |
(ole)h(angle)f(correlations.)34 b(Ex-)-150 4175 y(pressions)26 |
38229 |
< |
b(for)h(the)h(correlations)e(are)g(as)h(follo)n(ws:)-67 |
38230 |
< |
4474 y Fi(g)-27 4486 y Fm(AB)72 4474 y Ft(\()p Fi(r)n(;)14 |
38231 |
< |
b Ft(cos)g Fi(\022)r Ft(\))23 b(=)172 4593 y Fi(V)p 87 |
38208 |
< |
4630 238 4 v 87 4706 a(N)154 4718 y Fm(A)207 4706 y Fi(N)274 |
38209 |
< |
4718 y Fm(B)334 4649 y Fe(h)366 4570 y Ff(X)367 4748 |
38210 |
< |
y Fh(i)p Fs(2)p Fm(A)501 4570 y Ff(X)500 4748 y Fh(j)s |
38211 |
< |
Fs(2)p Fm(B)636 4649 y Fi(\016)s Ft(\(cos)13 b Fi(\022)21 |
38212 |
< |
b Fe(\000)d Ft(cos)13 b Fi(\022)1140 4661 y Fh(ij)1198 |
38213 |
< |
4649 y Ft(\))p Fi(\016)s Ft(\()p Fi(r)22 b Fe(\000)c(j)p |
38214 |
< |
Fg(r)1506 4661 y Fh(ij)1565 4649 y Fe(j)p Ft(\))p Fe(i)28 |
38215 |
< |
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38216 |
< |
5034 y Ft(\()p Fi(r)n(;)14 b Ft(cos)g Fi(!)s Ft(\))23 |
38217 |
< |
b(=)146 5153 y Fi(V)p 61 5190 V 61 5266 a(N)128 5278 |
38218 |
< |
y Fm(A)180 5266 y Fi(N)247 5278 y Fm(B)308 5209 y Fe(h)340 |
38219 |
< |
5130 y Ff(X)341 5308 y Fh(i)p Fs(2)p Fm(A)475 5130 y |
38220 |
< |
Ff(X)474 5308 y Fh(j)s Fs(2)p Fm(B)610 5209 y Fi(\016)s |
38221 |
< |
Ft(\(cos)13 b Fi(!)21 b Fe(\000)d Ft(cos)13 b Fi(!)1140 |
38222 |
< |
5221 y Fh(ij)1198 5209 y Ft(\))p Fi(\016)s Ft(\()p Fi(r)22 |
38223 |
< |
b Fe(\000)c(j)p Fg(r)1506 5221 y Fh(ij)1565 5209 y Fe(j)p |
38224 |
< |
Ft(\))p Fe(i)28 b Fi(;)83 b Ft(\(9\))2059 1788 y @beginspecial |
38225 |
< |
0 @llx 0 @lly 965 @urx 939 @ury 2409 @rwi @setspecial |
38227 |
> |
(via)g(t)n(w)n(o-)-150 4939 y(dimensional)26 b(structure)h(and)f(dip)r |
38228 |
> |
(ole)h(angle)f(correlations.)34 b(Ex-)-150 5035 y(pressions)26 |
38229 |
> |
b(for)h(the)h(correlations)e(are)g(as)h(follo)n(ws:)2059 |
38230 |
> |
1788 y @beginspecial 0 @llx 0 @lly 965 @urx 939 @ury |
38231 |
> |
2409 @rwi @setspecial |
38232 |
|
%%BeginDocument: fullContours.eps |
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%%Title: fullContours.eps |
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%%EndDocument |
73319 |
< |
@endspecial 2042 1958 a Fq(FIG.)27 b(5:)39 b(Con)n(tour)27 |
73320 |
< |
b(plots)h(of)g(2D)g(angular)g(g\()p Fp(r)r Fq(\)'s)g(for)g(512)g(SSD)e |
73319 |
> |
@endspecial 2042 1958 a Fr(FIG.)g(5:)39 b(Con)n(tour)27 |
73320 |
> |
b(plots)h(of)g(2D)g(angular)g(g\()p Fq(r)r Fr(\)'s)g(for)g(512)g(SSD)e |
73321 |
|
(sys-)2042 2045 y(tems)h(at)h(100)h(K)e(\(A)g(&)h(B\))g(and)f(300)i(K)e |
73322 |
|
(\(C)h(&)g(D\).)f(Con)n(tour)i(colors)2042 2132 y(are)i(in)n(v)n(erted) |
73323 |
|
e(for)i(clarit)n(y:)45 b(dark)30 b(areas)h(signify)h(p)r(eaks)e(while)i |
73324 |
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(ligh)n(t)2042 2219 y(areas)24 b(signify)f(depressions.)35 |
73325 |
< |
b(White)22 b(areas)i(ha)n(v)n(e)e(g\()p Fr(r)8 b Fq(\))23 |
73325 |
> |
b(White)22 b(areas)i(ha)n(v)n(e)e(g\()p Fs(r)8 b Fr(\))23 |
73326 |
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b(v)l(alues)g(b)r(elo)n(w)2042 2307 y(0.5)k(and)e(blac)n(k)g(areas)i |
73327 |
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(ha)n(v)n(e)e(v)l(alues)h(ab)r(o)n(v)n(e)g(1.5.)2531 |
73328 |
|
3258 y @beginspecial 0 @llx 0 @lly 182 @urx 143 @ury |
79457 |
|
@endspecial 2042 3428 a(FIG.)31 b(6:)46 b(Tw)n(o)32 |
79458 |
|
b(dimensional)f(illustration)i(of)f(the)f(angles)h(in)n(v)n(olv)n(ed) |
79459 |
|
2042 3515 y(in)25 b(the)h(correlations)h(observ)n(ed)f(in)f(\014gure)h |
79460 |
< |
(5.)2042 3796 y Ft(where)19 b Fi(\022)i Ft(and)f Fi(!)i |
79461 |
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79462 |
< |
(illus-)2042 3891 y(tration.)36 b(By)26 b(binning)g(o)n(v)n(er)f(b)r |
79463 |
< |
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79464 |
< |
b(desired)g(angle)f(b)r(et)n(w)n(een)h(the)h(t)n(w)n(o)e(dip)r(oles,)i |
79465 |
< |
(the)f(g\()p Fl(r)9 b Ft(\))32 b(can)2042 4082 y(b)r(e)37 |
79466 |
< |
b(dissected)g(to)g(determine)g(the)h(common)f(dip)r(ole)g(arrange-)2042 |
79467 |
< |
4178 y(men)n(ts)29 b(that)g(constitute)g(the)h(p)r(eaks)e(and)h |
79468 |
< |
(troughs.)40 b(F)-7 b(rames)28 b(A)2042 4273 y(and)d(B)h(of)f(\014gure) |
79469 |
< |
g(5)g(sho)n(w)g(a)g(relativ)n(ely)f(crystalline)h(state)g(of)g(an)2042 |
79470 |
< |
4368 y(ice)36 b Fi(I)2211 4380 y Fh(c)2281 4368 y Ft(sim)n(ulation.)62 |
79471 |
< |
b(The)36 b(\014rst)g(p)r(eak)g(of)g(the)g(g\()p Fl(r)9 |
79472 |
< |
b Ft(\))36 b(primarily)2042 4464 y(consists)23 b(of)h(the)g(preferred)f |
79473 |
< |
(h)n(ydrogen)f(b)r(onding)i(arrangemen)n(ts)2042 4559 |
79474 |
< |
y(as)i(dictated)h(b)n(y)g(the)h(tetrahedral)d(stic)n(ky)i(p)r(oten)n |
79475 |
< |
(tial,)g(one)f(p)r(eak)2042 4655 y(for)k(the)i(donating)e(and)h(the)g |
79476 |
< |
(other)f(for)h(the)g(accepting)g(h)n(ydro-)2042 4750 |
79477 |
< |
y(gen)39 b(b)r(onds.)73 b(Due)40 b(to)g(the)g(high)f(degree)g(of)h |
79478 |
< |
(crystallinit)n(y)e(of)2042 4846 y(the)e(sample,)i(the)f(second)e(and)h |
79479 |
< |
(third)g(solv)-5 b(ation)35 b(shells)h(sho)n(w)2042 4941 |
79480 |
< |
y(a)30 b(rep)r(eated)h(p)r(eak)f(arrangemen)n(t)f(whic)n(h)h(deca)n(ys) |
79481 |
< |
g(at)h(distances)2042 5037 y(around)19 b(the)j(fourth)e(solv)-5 |
79482 |
< |
b(ation)20 b(shell,)i(near)e(the)h(imp)r(osed)g(cuto\013)2042 |
79483 |
< |
5132 y(for)27 b(the)h(Lennard-Jones)e(and)i(dip)r(ole-dip)r(ole)g(in)n |
79484 |
< |
(teractions.)36 b(In)2042 5228 y(the)19 b(higher)g(temp)r(erature)f |
79485 |
< |
(sim)n(ulation)h(sho)n(wn)f(in)i(frames)e(C)h(and)2042 |
79486 |
< |
5323 y(D,)35 b(the)g(rep)r(eated)f(p)r(eak)g(features)g(are)g |
79487 |
< |
(signi\014can)n(tly)g(blurred.)p eop |
79460 |
> |
(5.)2125 3999 y Fj(g)2165 4011 y Fn(AB)2264 3999 y Fu(\()p |
79461 |
> |
Fj(r)n(;)14 b Fu(cos)f Fj(\022)r Fu(\))24 b(=)2364 4118 |
79462 |
> |
y Fj(V)p 2278 4155 238 4 v 2278 4231 a(N)2345 4243 y |
79463 |
> |
Fn(A)2398 4231 y Fj(N)2465 4243 y Fn(B)2526 4174 y Ff(h)2558 |
79464 |
> |
4095 y Fg(X)2559 4273 y Fi(i)p Ft(2)p Fn(A)2693 4095 |
79465 |
> |
y Fg(X)2692 4273 y Fi(j)s Ft(2)p Fn(B)2827 4174 y Fj(\016)s |
79466 |
> |
Fu(\(cos)14 b Fj(\022)20 b Ff(\000)f Fu(cos)13 b Fj(\022)3332 |
79467 |
> |
4186 y Fi(ij)3390 4174 y Fu(\))p Fj(\016)s Fu(\()p Fj(r)22 |
79468 |
> |
b Ff(\000)c(j)p Fh(r)3698 4186 y Fi(ij)3757 4174 y Ff(j)p |
79469 |
> |
Fu(\))p Ff(i)28 b Fj(;)83 b Fu(\(8\))2125 4559 y Fj(g)2165 |
79470 |
> |
4571 y Fn(AB)2264 4559 y Fu(\()p Fj(r)n(;)14 b Fu(cos)f |
79471 |
> |
Fj(!)s Fu(\))23 b(=)2338 4677 y Fj(V)p 2252 4714 V 2252 |
79472 |
> |
4790 a(N)2319 4802 y Fn(A)2372 4790 y Fj(N)2439 4802 |
79473 |
> |
y Fn(B)2499 4733 y Ff(h)2531 4655 y Fg(X)2532 4833 y |
79474 |
> |
Fi(i)p Ft(2)p Fn(A)2667 4655 y Fg(X)2666 4833 y Fi(j)s |
79475 |
> |
Ft(2)p Fn(B)2801 4733 y Fj(\016)s Fu(\(cos)14 b Fj(!)21 |
79476 |
> |
b Ff(\000)d Fu(cos)13 b Fj(!)3332 4745 y Fi(ij)3390 4733 |
79477 |
> |
y Fu(\))p Fj(\016)s Fu(\()p Fj(r)22 b Ff(\000)c(j)p Fh(r)3698 |
79478 |
> |
4745 y Fi(ij)3757 4733 y Ff(j)p Fu(\))p Ff(i)28 b Fj(;)83 |
79479 |
> |
b Fu(\(9\))2042 5001 y(where)19 b Fj(\022)i Fu(and)f |
79480 |
> |
Fj(!)i Fu(refer)c(to)h(the)h(angles)e(sho)n(wn)h(in)h(the)f(ab)r(o)n(v) |
79481 |
> |
n(e)f(illus-)2042 5097 y(tration.)36 b(By)26 b(binning)g(o)n(v)n(er)f |
79482 |
> |
(b)r(oth)i(distance)f(and)g(the)h(cosine)e(of)2042 5192 |
79483 |
> |
y(the)31 b(desired)g(angle)f(b)r(et)n(w)n(een)h(the)h(t)n(w)n(o)e(dip)r |
79484 |
> |
(oles,)i(the)f(g\()p Fm(r)9 b Fu(\))32 b(can)2042 5288 |
79485 |
> |
y(b)r(e)37 b(dissected)g(to)g(determine)g(the)h(common)f(dip)r(ole)g |
79486 |
> |
(arrange-)2042 5383 y(men)n(ts)29 b(that)g(constitute)g(the)h(p)r(eaks) |
79487 |
> |
e(and)h(troughs.)40 b(F)-7 b(rames)28 b(A)2042 5479 y(and)d(B)h(of)f |
79488 |
> |
(\014gure)g(5)g(sho)n(w)g(a)g(relativ)n(ely)f(crystalline)h(state)g(of) |
79489 |
> |
g(an)p eop |
79490 |
|
%%Page: 6 6 |
79491 |
< |
6 5 bop 4043 -299 a Ft(6)-150 -83 y(The)21 b(\014rst)g(solv)-5 |
79491 |
> |
6 5 bop 4043 -299 a Fu(6)-150 -83 y(ice)36 b Fj(I)19 |
79492 |
> |
-71 y Fi(c)89 -83 y Fu(sim)n(ulation.)62 b(The)36 b(\014rst)g(p)r(eak)g |
79493 |
> |
(of)g(the)g(g\()p Fm(r)9 b Fu(\))36 b(primarily)-150 |
79494 |
> |
12 y(consists)23 b(of)h(the)g(preferred)f(h)n(ydrogen)f(b)r(onding)i |
79495 |
> |
(arrangemen)n(ts)-150 108 y(as)i(dictated)i(b)n(y)e(the)i(tetrahedral)e |
79496 |
> |
(stic)n(ky)g(p)r(oten)n(tial,)h(one)g(p)r(eak)-150 203 |
79497 |
> |
y(for)j(the)i(donating)e(and)h(the)g(other)g(for)f(the)i(accepting)e(h) |
79498 |
> |
n(ydro-)-150 299 y(gen)39 b(b)r(onds.)73 b(Due)40 b(to)g(the)g(high)g |
79499 |
> |
(degree)e(of)i(crystallinit)n(y)e(of)-150 394 y(the)e(sample,)i(the)f |
79500 |
> |
(second)e(and)h(third)g(solv)-5 b(ation)36 b(shells)f(sho)n(w)-150 |
79501 |
> |
490 y(a)30 b(rep)r(eated)h(p)r(eak)f(arrangemen)n(t)f(whic)n(h)i(deca)n |
79502 |
> |
(ys)e(at)i(distances)-150 585 y(around)20 b(the)h(fourth)g(solv)-5 |
79503 |
> |
b(ation)19 b(shell,)j(near)e(the)h(imp)r(osed)g(cuto\013)-150 |
79504 |
> |
681 y(for)27 b(the)i(Lennard-Jones)c(and)j(dip)r(ole-dip)r(ole)g(in)n |
79505 |
> |
(teractions.)36 b(In)-150 776 y(the)20 b(higher)e(temp)r(erature)h(sim) |
79506 |
> |
n(ulation)f(sho)n(wn)h(in)g(frames)f(C)i(and)-150 872 |
79507 |
> |
y(D,)35 b(the)g(rep)r(eated)f(p)r(eak)h(features)f(are)f(signi\014can)n |
79508 |
> |
(tly)h(blurred.)-150 967 y(The)21 b(\014rst)g(solv)-5 |
79509 |
|
b(ation)20 b(shell)h(still)h(sho)n(ws)e(the)h(strong)f(e\013ect)i(of)f |
79510 |
< |
(the)-150 12 y(stic)n(ky-p)r(oten)n(tial,)j(although)f(it)i(co)n(v)n |
79511 |
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(ers)c(a)j(larger)e(area,)i(extend-)-150 108 y(ing)33 |
79510 |
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(the)-150 1063 y(stic)n(ky-p)r(oten)n(tial,)j(although)f(it)i(co)n(v)n |
79511 |
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(ers)c(a)j(larger)e(area,)i(extend-)-150 1158 y(ing)33 |
79512 |
|
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79513 |
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(within)-150 203 y(the)e(\014rst)f(solv)-5 b(ation)29 |
79513 |
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(within)-150 1254 y(the)e(\014rst)f(solv)-5 b(ation)29 |
79514 |
|
b(shell.)45 b(The)30 b(latter)g(p)r(eaks)g(lose)f(de\014nition)-150 |
79515 |
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299 y(as)g(thermal)g(motion)h(and)f(the)h(comp)r(eting)g(dip)r(ole)g |
79516 |
< |
(force)f(o)n(v)n(er-)-150 394 y(comes)23 b(the)i(stic)n(ky)e(p)r(oten)n |
79517 |
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(tial's)g(tigh)n(t)h(tetrahedral)f(structuring)-150 490 |
79518 |
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y(of)28 b(the)g(\015uid.)-67 585 y(This)k(complex)g(in)n(terpla)n(y)f |
79519 |
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79520 |
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681 y(teractions)37 b(w)n(as)g(remark)n(ed)f(up)r(on)i(as)f(a)h(p)r |
79521 |
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(ossible)g(reason)e(for)-150 776 y(the)25 b(split)f(second)g(p)r(eak)g |
79522 |
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79523 |
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746 y Fm(5)1654 776 y Ft(A)n(t)24 b(lo)n(w)-150 872 y(temp)r(eratures,) |
79524 |
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h(the)h(second)f(solv)-5 b(ation)24 b(shell)h(p)r(eak)g(app)r(ears)g |
79525 |
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(to)-150 967 y(ha)n(v)n(e)k(t)n(w)n(o)h(distinct)h(parts)f(that)g |
79526 |
< |
(blend)h(together)e(to)i(form)f(one)-150 1063 y(observ)-5 |
79527 |
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b(able)22 b(p)r(eak.)36 b(A)n(t)23 b(higher)g(temp)r(eratures,)h(this)g |
79528 |
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(split)g(c)n(har-)-150 1158 y(acter)k(alters)h(to)g(sho)n(w)f(the)i |
79529 |
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(leading)e(4)1101 1143 y(\027)1101 1158 y(A)i(p)r(eak)f(dominated)g(b)n |
79530 |
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(y)-150 1254 y(equatorial)i(an)n(ti-parallel)h(dip)r(ole)h(orien)n |
79531 |
< |
(tations,)g(and)g(there)g(is)-150 1349 y(tigh)n(tly)k(bunc)n(hed)h |
79532 |
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79533 |
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1445 y(most)29 b(lik)n(ely)f(consist)h(of)f(the)i(smaller)e(fraction)g |
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(aligned)g(dip)r(ole)-150 1540 y(pairs.)36 b(The)27 b(trailing)f(part)g |
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79536 |
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1540 y(A)g(is)g(domi-)-150 1636 y(nated)f(b)n(y)g(aligned)g(dip)r(oles) |
79537 |
< |
g(that)g(range)f(primarily)g(within)i(the)-150 1731 y(axial)c(to)h(the) |
79538 |
< |
h(c)n(hief)f(h)n(ydrogen)e(b)r(ond)j(arrangemen)n(ts)c(similar)j(to) |
79539 |
< |
-150 1826 y(those)g(seen)g(in)h(the)f(\014rst)h(solv)-5 |
79540 |
< |
b(ation)23 b(shell.)36 b(This)24 b(evidence)g(indi-)-150 |
79541 |
< |
1922 y(cates)h(that)g(the)h(dip)r(ole)f(pair)g(in)n(teraction)f(b)r |
79542 |
< |
(egins)h(to)h(dominate)-150 2017 y(outside)31 b(of)g(the)g(range)f(of)h |
79543 |
< |
(the)g(dip)r(olar)g(repulsion)f(term,)i(with)-150 2113 |
79515 |
> |
1349 y(as)g(thermal)g(motion)h(and)f(the)h(comp)r(eting)g(dip)r(ole)g |
79516 |
> |
(force)f(o)n(v)n(er-)-150 1445 y(comes)23 b(the)i(stic)n(ky)e(p)r(oten) |
79517 |
> |
n(tial's)g(tigh)n(t)h(tetrahedral)f(structuring)-150 |
79518 |
> |
1540 y(of)28 b(the)g(\015uid.)-67 1636 y(This)k(complex)g(in)n(terpla)n |
79519 |
> |
(y)f(b)r(et)n(w)n(een)h(dip)r(ole)h(and)f(stic)n(ky)f(in-)-150 |
79520 |
> |
1731 y(teractions)37 b(w)n(as)g(remark)n(ed)f(up)r(on)i(as)f(a)h(p)r |
79521 |
> |
(ossible)g(reason)e(for)-150 1826 y(the)25 b(split)f(second)g(p)r(eak)g |
79522 |
> |
(in)g(the)h(o)n(xygen-o)n(xygen)c(g\()p Fm(r)9 b Fu(\).)1592 |
79523 |
> |
1796 y Fn(5)1654 1826 y Fu(A)n(t)24 b(lo)n(w)-150 1922 |
79524 |
> |
y(temp)r(eratures,)h(the)h(second)f(solv)-5 b(ation)24 |
79525 |
> |
b(shell)h(p)r(eak)g(app)r(ears)g(to)-150 2017 y(ha)n(v)n(e)k(t)n(w)n(o) |
79526 |
> |
h(distinct)h(parts)f(that)g(blend)h(together)e(to)i(form)f(one)-150 |
79527 |
> |
2113 y(observ)-5 b(able)22 b(p)r(eak.)36 b(A)n(t)23 b(higher)g(temp)r |
79528 |
> |
(eratures,)h(this)g(split)g(c)n(har-)-150 2208 y(acter)k(alters)h(to)g |
79529 |
> |
(sho)n(w)f(the)i(leading)e(4)1101 2193 y(\027)1101 2208 |
79530 |
> |
y(A)i(p)r(eak)f(dominated)g(b)n(y)-150 2304 y(equatorial)i(an)n |
79531 |
> |
(ti-parallel)h(dip)r(ole)h(orien)n(tations,)g(and)g(there)g(is)-150 |
79532 |
> |
2399 y(tigh)n(tly)k(bunc)n(hed)h(group)f(of)g(axially)f(arranged)g(dip) |
79533 |
> |
r(oles)h(that)-150 2495 y(most)29 b(lik)n(ely)f(consist)h(of)f(the)i |
79534 |
> |
(smaller)e(fraction)g(aligned)g(dip)r(ole)-150 2590 y(pairs.)36 |
79535 |
> |
b(The)27 b(trailing)f(part)g(of)h(the)g(split)h(p)r(eak)e(at)h(5)1513 |
79536 |
> |
2575 y(\027)1513 2590 y(A)g(is)g(domi-)-150 2686 y(nated)f(b)n(y)g |
79537 |
> |
(aligned)g(dip)r(oles)g(that)g(range)f(primarily)g(within)i(the)-150 |
79538 |
> |
2781 y(axial)c(to)h(the)h(c)n(hief)f(h)n(ydrogen)e(b)r(ond)j |
79539 |
> |
(arrangemen)n(ts)c(similar)j(to)-150 2877 y(those)g(seen)g(in)h(the)f |
79540 |
> |
(\014rst)h(solv)-5 b(ation)23 b(shell.)36 b(This)24 b(evidence)g(indi-) |
79541 |
> |
-150 2972 y(cates)h(that)g(the)h(dip)r(ole)f(pair)g(in)n(teraction)f(b) |
79542 |
> |
r(egins)h(to)h(dominate)-150 3068 y(outside)31 b(of)g(the)g(range)f(of) |
79543 |
> |
h(the)g(dip)r(olar)g(repulsion)f(term,)i(with)-150 3163 |
79544 |
|
y(the)e(primary)f(energetically)f(fa)n(v)n(orable)g(dip)r(ole)i |
79545 |
< |
(arrangemen)n(ts)-150 2208 y(p)r(opulating)j(the)h(region)e |
79546 |
< |
(immediately)i(outside)g(of)f(it's)h(range)-150 2304 |
79547 |
< |
y(\(around)24 b(4)228 2289 y(\027)228 2304 y(A\),)i(and)f(arrangemen)n |
79548 |
< |
(ts)e(that)j(seek)e(to)h(ideally)g(sat-)-150 2399 y(isfy)33 |
79545 |
> |
(arrangemen)n(ts)-150 3259 y(p)r(opulating)j(the)h(region)e |
79546 |
> |
(immediately)i(outside)g(of)f(it's)h(range)-150 3354 |
79547 |
> |
y(\(around)24 b(4)228 3339 y(\027)228 3354 y(A\),)i(and)f(arrangemen)n |
79548 |
> |
(ts)e(that)j(seek)e(to)h(ideally)g(sat-)-150 3450 y(isfy)33 |
79549 |
|
b(b)r(oth)g(the)g(stic)n(ky)f(and)g(dip)r(ole)h(forces)f(lo)r(cate)g |
79550 |
< |
(themselv)n(es)-150 2495 y(just)c(b)r(ey)n(ond)f(this)h(region)f |
79551 |
< |
(\(around)g(5)1097 2480 y(\027)1097 2495 y(A\).)-67 2590 |
79550 |
> |
(themselv)n(es)-150 3545 y(just)c(b)r(ey)n(ond)f(this)h(region)f |
79551 |
> |
(\(around)g(5)1097 3530 y(\027)1097 3545 y(A\).)-67 3641 |
79552 |
|
y(F)-7 b(rom)25 b(these)h(\014ndings,)f(the)h(split)g(second)f(p)r(eak) |
79553 |
< |
g(is)g(primarily)-150 2686 y(the)35 b(pro)r(duct)g(of)f(the)i(dip)r |
79553 |
> |
g(is)g(primarily)-150 3736 y(the)35 b(pro)r(duct)g(of)f(the)i(dip)r |
79554 |
|
(olar)e(repulsion)g(term)g(of)h(the)g(stic)n(ky)-150 |
79555 |
< |
2781 y(p)r(oten)n(tial.)56 b(In)34 b(fact,)h(the)g(leading)e(of)h(the)g |
79556 |
< |
(t)n(w)n(o)f(p)r(eaks)h(can)f(b)r(e)-150 2877 y(pushed)25 |
79555 |
> |
3831 y(p)r(oten)n(tial.)56 b(In)34 b(fact,)h(the)g(leading)e(of)h(the)g |
79556 |
> |
(t)n(w)n(o)f(p)r(eaks)h(can)f(b)r(e)-150 3927 y(pushed)25 |
79557 |
|
b(out)h(and)f(merged)f(with)i(the)g(outer)e(split)i(p)r(eak)f(just)h(b) |
79558 |
< |
n(y)-150 2972 y(extending)h(the)g(switc)n(hing)f(function)i(cuto\013)f |
79559 |
< |
(\()p Fi(s)1366 2942 y Fs(0)1389 2972 y Ft(\()p Fi(r)1458 |
79560 |
< |
2984 y Fh(ij)1517 2972 y Ft(\)\))h(from)e(its)-150 3077 |
79561 |
< |
y(normal)k(4.0)272 3062 y(\027)272 3077 y(A)h(to)g(v)-5 |
79562 |
< |
b(alues)31 b(of)g(4.5)f(or)g(ev)n(en)g(5)1326 3062 y(\027)1326 |
79563 |
< |
3077 y(A.)h(This)g(t)n(yp)r(e)g(of)-150 3172 y(correction)f(is)i(not)g |
79558 |
> |
n(y)-150 4022 y(extending)h(the)g(switc)n(hing)f(function)i(cuto\013)f |
79559 |
> |
(\()p Fj(s)1366 3992 y Ft(0)1389 4022 y Fu(\()p Fj(r)1458 |
79560 |
> |
4034 y Fi(ij)1517 4022 y Fu(\)\))h(from)e(its)-150 4127 |
79561 |
> |
y(normal)k(4.0)272 4112 y(\027)272 4127 y(A)h(to)g(v)-5 |
79562 |
> |
b(alues)31 b(of)g(4.5)f(or)g(ev)n(en)g(5)1326 4112 y(\027)1326 |
79563 |
> |
4127 y(A.)h(This)g(t)n(yp)r(e)g(of)-150 4222 y(correction)f(is)i(not)g |
79564 |
|
(recommended)f(for)g(impro)n(ving)g(the)h(liquid)-150 |
79565 |
< |
3268 y(structure,)c(b)r(ecause)f(the)h(second)g(solv)-5 |
79566 |
< |
b(ation)27 b(shell)h(will)g(still)g(b)r(e)-150 3363 y(shifted)g(to)r(o) |
79565 |
> |
4318 y(structure,)c(b)r(ecause)f(the)h(second)g(solv)-5 |
79566 |
> |
b(ation)27 b(shell)h(will)g(still)g(b)r(e)-150 4413 y(shifted)g(to)r(o) |
79567 |
|
e(far)g(out.)37 b(In)27 b(addition,)g(this)g(w)n(ould)g(ha)n(v)n(e)e |
79568 |
< |
(an)i(ev)n(en)-150 3458 y(more)i(detrimen)n(tal)h(e\013ect)g(on)g(the)h |
79569 |
< |
(system)e(densities,)i(leading)-150 3554 y(to)40 b(a)g(liquid)h(with)f |
79568 |
> |
(an)i(ev)n(en)-150 4509 y(more)i(detrimen)n(tal)h(e\013ect)g(on)g(the)h |
79569 |
> |
(system)e(densities,)i(leading)-150 4604 y(to)40 b(a)g(liquid)h(with)f |
79570 |
|
(a)g(more)g(op)r(en)g(structure)g(and)g(a)g(densit)n(y)-150 |
79571 |
< |
3649 y(considerably)24 b(lo)n(w)n(er)f(than)i(the)h(normal)e(SSD)h(b)r |
79572 |
< |
(eha)n(vior)f(sho)n(wn)-150 3745 y(previously)-7 b(.)47 |
79571 |
> |
4700 y(considerably)24 b(lo)n(w)n(er)f(than)i(the)h(normal)e(SSD)h(b)r |
79572 |
> |
(eha)n(vior)f(sho)n(wn)-150 4795 y(previously)-7 b(.)47 |
79573 |
|
b(A)31 b(b)r(etter)h(correction)e(w)n(ould)h(b)r(e)g(to)g(include)h |
79574 |
< |
(the)-150 3840 y(quadrup)r(ole-quadrup)r(ole)e(in)n(teractions)h(for)h |
79575 |
< |
(the)g(w)n(ater)f(parti-)-150 3936 y(cles)h(outside)h(of)f(the)h |
79574 |
> |
(the)-150 4891 y(quadrup)r(ole-quadrup)r(ole)e(in)n(teractions)h(for)h |
79575 |
> |
(the)g(w)n(ater)f(parti-)-150 4986 y(cles)h(outside)h(of)f(the)h |
79576 |
|
(\014rst)g(solv)-5 b(ation)31 b(shell,)j(but)f(this)g(reduces)-150 |
79577 |
< |
4031 y(the)g(simplicit)n(y)f(and)h(sp)r(eed)g(adv)-5 |
79577 |
> |
5082 y(the)g(simplicit)n(y)f(and)h(sp)r(eed)g(adv)-5 |
79578 |
|
b(an)n(tage)30 b(of)j(SSD,)g(so)f(it)h(is)f(not)-150 |
79579 |
< |
4127 y(the)c(most)f(desirable)g(path)h(to)f(tak)n(e.)-34 |
79580 |
< |
4403 y Fn(D.)88 b(Adjusted)29 b(P)n(oten)n(tials:)40 |
79581 |
< |
b(SSD/E)30 b(and)f(SSD/RF)-67 4617 y Ft(The)j(prop)r(ensit)n(y)g(of)g |
79582 |
< |
(SSD)h(to)f(adopt)f(lo)n(w)n(er)g(than)h(exp)r(ected)-150 |
79583 |
< |
4712 y(densities)21 b(under)h(v)-5 b(arying)20 b(conditions)h(is)g |
79584 |
< |
(troubling,)h(esp)r(ecially)-150 4807 y(at)32 b(higher)f(temp)r |
79585 |
< |
(eratures.)50 b(In)32 b(order)f(to)h(correct)f(this)h(b)r(eha)n(v-)-150 |
79586 |
< |
4903 y(ior,)25 b(it's)h(necessary)e(to)h(adjust)h(the)g(force)e |
79587 |
< |
(\014eld)i(parameters)e(for)-150 4998 y(the)g(primary)e(in)n |
79588 |
< |
(termolecular)g(in)n(teractions.)35 b(In)24 b(undergoing)e(a)-150 |
79589 |
< |
5094 y(reparameterization,)31 b(it)h(is)g(imp)r(ortan)n(t)f(not)h(to)g |
79590 |
< |
(fo)r(cus)g(on)g(just)-150 5189 y(one)23 b(prop)r(ert)n(y)f(and)h |
79591 |
< |
(neglect)g(the)h(other)e(imp)r(ortan)n(t)h(prop)r(erties.)-150 |
79592 |
< |
5285 y(In)38 b(this)h(case,)h(it)f(w)n(ould)f(b)r(e)h(ideal)f(to)g |
79593 |
< |
(correct)f(the)h(densities)-150 5380 y(while)28 b(main)n(taining)f(the) |
79594 |
< |
h(accurate)e(transp)r(ort)h(prop)r(erties.)2070 -31 y |
79595 |
< |
Fq(T)-6 b(ABLE)26 b(I:)g(P)n(arameters)g(for)g(the)f(original)j(and)d |
79596 |
< |
(adjusted)h(mo)r(dels)p 2228 12 1644 4 v 2270 94 a(P)n(arameters)260 |
79597 |
< |
b(SSD)3054 63 y Fk(y)3222 94 y Fq(SSD/E)84 b(SSD/RF)p |
79598 |
< |
2228 124 V 2322 205 a Fp(\033)28 b Fq(\()2424 192 y(\027)2424 |
79599 |
< |
205 y(A\))398 b(3.051)169 b(3.035)k(3.019)2322 292 y |
79600 |
< |
Fp(\017)25 b Fq(\(k)n(cal/mol\))178 b(0.152)169 b(0.152)k(0.152)2322 |
79601 |
< |
379 y Fp(\026)26 b Fq(\(D\))417 b(2.35)187 b(2.418)173 |
79602 |
< |
b(2.480)2322 467 y Fp(\027)2360 475 y Fc(0)2420 467 y |
79603 |
< |
Fq(\(k)n(cal/mol\))117 b(3.7284)169 b(3.90)211 b(3.90)2322 |
79604 |
< |
558 y Fp(r)2357 567 y Fo(l)2406 558 y Fq(\()2436 545 |
79605 |
< |
y(\027)2436 558 y(A\))406 b(2.75)206 b(2.40)211 b(2.40)2322 |
79606 |
< |
649 y Fp(r)2357 657 y Fo(u)2423 649 y Fq(\()2453 636 |
79607 |
< |
y(\027)2453 649 y(A\))389 b(3.35)206 b(3.80)211 b(3.80)2322 |
79608 |
< |
736 y Fp(\027)2365 705 y Fk(0)2360 749 y Fc(0)2420 736 |
79609 |
< |
y Fq(\(k)n(cal/mol\))117 b(3.7284)169 b(3.90)211 b(3.90)2322 |
79610 |
< |
828 y Fp(r)2359 796 y Fk(0)2357 843 y Fo(l)2406 828 y |
79611 |
< |
Fq(\()2436 815 y(\027)2436 828 y(A\))406 b(2.75)206 b(2.75)211 |
79612 |
< |
b(2.75)2322 919 y Fp(r)2359 887 y Fk(0)2357 932 y Fo(u)2423 |
79613 |
< |
919 y Fq(\()2453 906 y(\027)2453 919 y(A\))389 b(4.00)206 |
79614 |
< |
b(3.35)211 b(3.35)2245 1020 y Fk(y)2303 1051 y Fq(ref.)35 |
79615 |
< |
b(5)2125 1326 y Ft(The)22 b(p)r(ossible)h(parameters)d(for)i(tuning)h |
79616 |
< |
(include)g(the)g Fi(\033)j Ft(and)c Fi(\017)2042 1422 |
79617 |
< |
y Ft(Lennard-Jones)28 b(parameters,)h(the)h(dip)r(ole)g(strength)g(\()p |
79618 |
< |
Fi(\026)p Ft(\),)h(and)2042 1517 y(the)20 b(stic)n(ky)f(attractiv)n(e)g |
79619 |
< |
(and)g(dip)r(ole)h(repulsiv)n(e)f(terms)g(with)h(their)2042 |
79620 |
< |
1613 y(resp)r(ectiv)n(e)31 b(cuto\013s.)51 b(T)-7 b(o)31 |
79621 |
< |
b(alter)h(the)g(attractiv)n(e)f(and)h(repulsiv)n(e)2042 |
79622 |
< |
1708 y(terms)h(of)g(the)h(stic)n(ky)f(p)r(oten)n(tial)g(indep)r(enden)n |
79623 |
< |
(tly)-7 b(,)36 b(it)e(is)f(neces-)2042 1804 y(sary)26 |
79579 |
> |
5177 y(the)c(most)f(desirable)g(path)h(to)f(tak)n(e.)2070 |
79580 |
> |
-31 y Fr(T)-6 b(ABLE)26 b(I:)g(P)n(arameters)g(for)g(the)f(original)j |
79581 |
> |
(and)d(adjusted)h(mo)r(dels)p 2228 12 1644 4 v 2270 94 |
79582 |
> |
a(P)n(arameters)260 b(SSD)3054 63 y Fl(y)3222 94 y Fr(SSD/E)84 |
79583 |
> |
b(SSD/RF)p 2228 124 V 2322 205 a Fq(\033)28 b Fr(\()2424 |
79584 |
> |
192 y(\027)2424 205 y(A\))398 b(3.051)169 b(3.035)k(3.019)2322 |
79585 |
> |
292 y Fq(\017)25 b Fr(\(k)n(cal/mol\))178 b(0.152)169 |
79586 |
> |
b(0.152)k(0.152)2322 379 y Fq(\026)26 b Fr(\(D\))417 |
79587 |
> |
b(2.35)187 b(2.418)173 b(2.480)2322 467 y Fq(\027)2360 |
79588 |
> |
475 y Fc(0)2420 467 y Fr(\(k)n(cal/mol\))117 b(3.7284)169 |
79589 |
> |
b(3.90)211 b(3.90)2322 558 y Fq(r)2357 567 y Fp(l)2406 |
79590 |
> |
558 y Fr(\()2436 545 y(\027)2436 558 y(A\))406 b(2.75)206 |
79591 |
> |
b(2.40)211 b(2.40)2322 649 y Fq(r)2357 657 y Fp(u)2423 |
79592 |
> |
649 y Fr(\()2453 636 y(\027)2453 649 y(A\))389 b(3.35)206 |
79593 |
> |
b(3.80)211 b(3.80)2322 736 y Fq(\027)2365 705 y Fl(0)2360 |
79594 |
> |
749 y Fc(0)2420 736 y Fr(\(k)n(cal/mol\))117 b(3.7284)169 |
79595 |
> |
b(3.90)211 b(3.90)2322 828 y Fq(r)2359 796 y Fl(0)2357 |
79596 |
> |
843 y Fp(l)2406 828 y Fr(\()2436 815 y(\027)2436 828 |
79597 |
> |
y(A\))406 b(2.75)206 b(2.75)211 b(2.75)2322 919 y Fq(r)2359 |
79598 |
> |
887 y Fl(0)2357 932 y Fp(u)2423 919 y Fr(\()2453 906 |
79599 |
> |
y(\027)2453 919 y(A\))389 b(4.00)206 b(3.35)211 b(3.35)2245 |
79600 |
> |
1020 y Fl(y)2303 1051 y Fr(ref.)35 b(5)2158 1326 y Fo(D.)87 |
79601 |
> |
b(Adjusted)30 b(P)n(oten)n(tials:)40 b(SSD/E)29 b(and)h(SSD/RF)2125 |
79602 |
> |
1540 y Fu(The)i(prop)r(ensit)n(y)f(of)h(SSD)h(to)f(adopt)g(lo)n(w)n(er) |
79603 |
> |
f(than)h(exp)r(ected)2042 1636 y(densities)21 b(under)g(v)-5 |
79604 |
> |
b(arying)21 b(conditions)f(is)i(troubling,)g(esp)r(ecially)2042 |
79605 |
> |
1731 y(at)32 b(higher)f(temp)r(eratures.)50 b(In)32 b(order)f(to)h |
79606 |
> |
(correct)f(this)h(b)r(eha)n(v-)2042 1826 y(ior,)25 b(it's)h(necessary)d |
79607 |
> |
(to)j(adjust)g(the)f(force)g(\014eld)h(parameters)e(for)2042 |
79608 |
> |
1922 y(the)g(primary)e(in)n(termolecular)g(in)n(teractions.)35 |
79609 |
> |
b(In)23 b(undergoing)g(a)2042 2017 y(reparameterization,)30 |
79610 |
> |
b(it)j(is)f(imp)r(ortan)n(t)f(not)h(to)g(fo)r(cus)g(on)g(just)2042 |
79611 |
> |
2113 y(one)23 b(prop)r(ert)n(y)f(and)h(neglect)g(the)g(other)g(imp)r |
79612 |
> |
(ortan)n(t)g(prop)r(erties.)2042 2208 y(In)38 b(this)h(case,)h(it)f(w)n |
79613 |
> |
(ould)f(b)r(e)g(ideal)g(to)h(correct)d(the)j(densities)2042 |
79614 |
> |
2304 y(while)28 b(main)n(taining)e(the)i(accurate)f(transp)r(ort)f |
79615 |
> |
(prop)r(erties.)2125 2399 y(The)c(p)r(ossible)h(parameters)d(for)i |
79616 |
> |
(tuning)h(include)g(the)g Fj(\033)j Fu(and)c Fj(\017)2042 |
79617 |
> |
2495 y Fu(Lennard-Jones)28 b(parameters,)h(the)h(dip)r(ole)g(strength)g |
79618 |
> |
(\()p Fj(\026)p Fu(\),)h(and)2042 2590 y(the)20 b(stic)n(ky)f |
79619 |
> |
(attractiv)n(e)g(and)g(dip)r(ole)h(repulsiv)n(e)f(terms)g(with)h(their) |
79620 |
> |
2042 2686 y(resp)r(ectiv)n(e)31 b(cuto\013s.)51 b(T)-7 |
79621 |
> |
b(o)31 b(alter)h(the)g(attractiv)n(e)f(and)h(repulsiv)n(e)2042 |
79622 |
> |
2781 y(terms)h(of)g(the)h(stic)n(ky)f(p)r(oten)n(tial)g(indep)r(enden)n |
79623 |
> |
(tly)-7 b(,)36 b(it)e(is)f(neces-)2042 2877 y(sary)26 |
79624 |
|
b(to)i(separate)e(the)i(terms)f(as)g(follo)n(ws:)2150 |
79625 |
< |
2003 y Fi(u)2198 1963 y Fh(sp)2198 2026 y(ij)2267 2003 |
79626 |
< |
y Ft(\()p Fg(r)2338 2015 y Fh(ij)2398 2003 y Fi(;)14 |
79627 |
< |
b Fg(\012)2503 2015 y Fh(i)2531 2003 y Fi(;)g Fg(\012)2637 |
79628 |
< |
2015 y Fh(j)2672 2003 y Ft(\))23 b(=)2825 1947 y Fi(\027)2866 |
79629 |
< |
1959 y Fm(0)p 2825 1984 79 4 v 2843 2060 a Ft(2)2913 |
79630 |
< |
2003 y([)p Fi(s)p Ft(\()p Fi(r)3044 2015 y Fh(ij)3103 |
79631 |
< |
2003 y Ft(\))p Fi(w)r Ft(\()p Fg(r)3267 2015 y Fh(ij)3327 |
79632 |
< |
2003 y Fi(;)14 b Fg(\012)3433 2015 y Fh(i)3461 2003 y |
79633 |
< |
Fi(;)g Fg(\012)3567 2015 y Fh(j)3602 2003 y Ft(\)])2833 |
79634 |
< |
2212 y(+)2926 2156 y Fi(\027)2972 2126 y Fs(0)2967 2176 |
79635 |
< |
y Fm(0)p 2926 2193 V 2945 2269 a Ft(2)3015 2212 y([)p |
79636 |
< |
Fi(s)3077 2178 y Fs(0)3100 2212 y Ft(\()p Fi(r)3169 2224 |
79637 |
< |
y Fh(ij)3228 2212 y Ft(\))p Fi(w)3321 2178 y Fs(0)3345 |
79638 |
< |
2212 y Ft(\()p Fg(r)3416 2224 y Fh(ij)3475 2212 y Fi(;)g |
79639 |
< |
Fg(\012)3581 2224 y Fh(i)3609 2212 y Fi(;)g Fg(\012)3715 |
79640 |
< |
2224 y Fh(j)3750 2212 y Ft(\)])p Fi(;)3937 2111 y Ft(\(10\))2125 |
79641 |
< |
2418 y(where)27 b Fi(\027)2406 2430 y Fm(0)2471 2418 |
79642 |
< |
y Ft(scales)f(the)i(strength)f(of)g(the)h(tetrahedral)e(attrac-)2042 |
79643 |
< |
2513 y(tion)40 b(and)g Fi(\027)2445 2483 y Fs(0)2440 |
79644 |
< |
2534 y Fm(0)2517 2513 y Ft(acts)g(in)g(an)g(iden)n(tical)g(fashion)g |
79645 |
< |
(on)g(the)g(dip)r(ole)2042 2609 y(repulsion)29 b(term.)43 |
79625 |
> |
3076 y Fj(u)2198 3036 y Fi(sp)2198 3099 y(ij)2267 3076 |
79626 |
> |
y Fu(\()p Fh(r)2338 3088 y Fi(ij)2398 3076 y Fj(;)14 |
79627 |
> |
b Fh(\012)2503 3088 y Fi(i)2531 3076 y Fj(;)g Fh(\012)2637 |
79628 |
> |
3088 y Fi(j)2672 3076 y Fu(\))23 b(=)2825 3020 y Fj(\027)2866 |
79629 |
> |
3032 y Fn(0)p 2825 3057 79 4 v 2843 3133 a Fu(2)2913 |
79630 |
> |
3076 y([)p Fj(s)p Fu(\()p Fj(r)3044 3088 y Fi(ij)3103 |
79631 |
> |
3076 y Fu(\))p Fj(w)r Fu(\()p Fh(r)3267 3088 y Fi(ij)3327 |
79632 |
> |
3076 y Fj(;)14 b Fh(\012)3433 3088 y Fi(i)3461 3076 y |
79633 |
> |
Fj(;)g Fh(\012)3567 3088 y Fi(j)3602 3076 y Fu(\)])2833 |
79634 |
> |
3285 y(+)2926 3229 y Fj(\027)2972 3199 y Ft(0)2967 3249 |
79635 |
> |
y Fn(0)p 2926 3266 V 2945 3342 a Fu(2)3015 3285 y([)p |
79636 |
> |
Fj(s)3077 3251 y Ft(0)3100 3285 y Fu(\()p Fj(r)3169 3297 |
79637 |
> |
y Fi(ij)3228 3285 y Fu(\))p Fj(w)3321 3251 y Ft(0)3345 |
79638 |
> |
3285 y Fu(\()p Fh(r)3416 3297 y Fi(ij)3475 3285 y Fj(;)g |
79639 |
> |
Fh(\012)3581 3297 y Fi(i)3609 3285 y Fj(;)g Fh(\012)3715 |
79640 |
> |
3297 y Fi(j)3750 3285 y Fu(\)])p Fj(;)3937 3184 y Fu(\(10\))2125 |
79641 |
> |
3491 y(where)27 b Fj(\027)2406 3503 y Fn(0)2471 3491 |
79642 |
> |
y Fu(scales)f(the)i(strength)f(of)g(the)h(tetrahedral)e(attrac-)2042 |
79643 |
> |
3586 y(tion)40 b(and)g Fj(\027)2445 3556 y Ft(0)2440 |
79644 |
> |
3607 y Fn(0)2517 3586 y Fu(acts)g(in)g(an)g(iden)n(tical)g(fashion)g |
79645 |
> |
(on)g(the)g(dip)r(ole)2042 3682 y(repulsion)29 b(term.)43 |
79646 |
|
b(F)-7 b(or)30 b(purp)r(oses)f(of)h(the)g(reparameterization,)2042 |
79647 |
< |
2704 y(the)j(separation)e(w)n(as)g(p)r(erformed,)i(but)h(the)f(\014nal) |
79648 |
< |
f(parameters)2042 2800 y(w)n(ere)h(adjusted)i(so)f(that)h(it)g(is)f |
79649 |
< |
(unnecessary)f(to)i(separate)e(the)2042 2895 y(terms)25 |
79647 |
> |
3777 y(the)j(separation)e(w)n(as)g(p)r(erformed,)i(but)h(the)f(\014nal) |
79648 |
> |
f(parameters)2042 3873 y(w)n(ere)h(adjusted)i(so)f(that)h(it)g(is)f |
79649 |
> |
(unnecessary)f(to)i(separate)e(the)2042 3968 y(terms)25 |
79650 |
|
b(when)i(implemen)n(ting)f(the)g(adjusted)h(w)n(ater)d(p)r(oten)n |
79651 |
< |
(tials.)2042 2991 y(The)e(results)g(of)h(the)g(reparameterizations)c |
79652 |
< |
(are)j(sho)n(wn)f(in)i(table)2042 3086 y(I.)60 b(Note)35 |
79651 |
> |
(tials.)2042 4064 y(The)e(results)g(of)h(the)g(reparameterizations)c |
79652 |
> |
(are)j(sho)n(wn)f(in)i(table)2042 4159 y(I.)60 b(Note)35 |
79653 |
|
b(that)h(b)r(oth)f(the)h(tetrahedral)e(attractiv)n(e)g(and)h(dip)r(o-) |
79654 |
< |
2042 3182 y(lar)k(repulsiv)n(e)g(don't)h(share)f(the)h(same)g(lo)n(w)n |
79655 |
< |
(er)e(cuto\013)i(\()p Fi(r)3916 3194 y Fh(l)3943 3182 |
79656 |
< |
y Ft(\))g(in)2042 3277 y(the)d(newly)g(parameterized)f(p)r(oten)n |
79657 |
< |
(tials)h(-)f(soft)i(stic)n(ky)e(dip)r(ole)2042 3373 y(enhanced)f |
79658 |
< |
(\(SSD/E\))h(and)f(soft)h(stic)n(ky)f(dip)r(ole)g(reaction)g(\014eld) |
79659 |
< |
2042 3468 y(\(SSD/RF\).)2125 3564 y(In)20 b(the)g(pap)r(er)f(detailing) |
79660 |
< |
h(the)g(dev)n(elopmen)n(t)f(of)h(SSD,)g(Liu)g(and)2042 |
79661 |
< |
3659 y(Ic)n(hiy)n(e)h(placed)g(particular)g(emphasis)g(on)h(an)f |
79662 |
< |
(accurate)g(descrip-)2042 3755 y(tion)29 b(of)f(the)i(\014rst)e(solv)-5 |
79663 |
< |
b(ation)28 b(shell.)40 b(This)29 b(resulted)g(in)g(a)f(some-)2042 |
79664 |
< |
3850 y(what)40 b(tall)f(and)h(sharp)f(\014rst)h(p)r(eak)f(that)i(in)n |
79665 |
< |
(tegrated)d(to)i(giv)n(e)2042 3945 y(similar)35 b(co)r(ordination)g(n)n |
79666 |
< |
(um)n(b)r(ers)g(to)h(the)g(exp)r(erimen)n(tal)g(data)2042 |
79667 |
< |
4041 y(obtained)26 b(b)n(y)g(Sop)r(er)f(and)h(Phillips.)3184 |
79668 |
< |
4011 y Fm(5,24)3333 4041 y Ft(New)g(exp)r(erimen)n(tal)g(x-)2042 |
79669 |
< |
4136 y(ra)n(y)i(scattering)h(data)g(from)h(the)g(Head-Gordon)e(lab)h |
79670 |
< |
(indicates)2042 4232 y(a)j(sligh)n(tly)f(lo)n(w)n(er)g(and)h(shifted)h |
79671 |
< |
(\014rst)f(p)r(eak)f(in)i(the)f(g)3743 4244 y Fm(OO)3849 |
79672 |
< |
4232 y Ft(\()p Fi(r)r Ft(\),)j(so)2042 4327 y(adjustmen)n(ts)25 |
79673 |
< |
b(to)h(SSD)g(w)n(ere)e(made)h(while)h(taking)f(in)n(to)g(consid-)2042 |
79674 |
< |
4423 y(eration)i(the)i(new)g(exp)r(erimen)n(tal)f(\014ndings.)3442 |
79675 |
< |
4393 y Fm(23)3540 4423 y Ft(Figure)g(7)g(sho)n(ws)2042 |
79651 |
< |
4518 y(the)23 b(relo)r(cation)f(of)i(the)f(\014rst)g(p)r(eak)g(of)h |
79652 |
< |
(the)f(o)n(xygen-o)n(xygen)d(g\()p Fl(r)9 b Ft(\))2042 |
79653 |
< |
4614 y(b)n(y)30 b(comparing)g(the)h(original)f(SSD)i(\(with)f(and)g |
79654 |
< |
(without)h(reac-)2042 4709 y(tion)24 b(\014eld\),)i(SSD-E,)e(and)g |
79655 |
< |
(SSD-RF)h(to)g(the)f(new)h(exp)r(erimen)n(tal)2042 4805 |
79656 |
< |
y(results.)71 b(Both)39 b(the)g(mo)r(di\014ed)h(w)n(ater)e(mo)r(dels)h |
79657 |
< |
(ha)n(v)n(e)f(shorter)2042 4900 y(p)r(eaks)23 b(that)h(are)f(brough)n |
79658 |
< |
(t)f(in)i(more)f(closely)g(to)h(the)g(exp)r(erimen-)2042 |
79659 |
< |
4996 y(tal)33 b(p)r(eak)g(\(as)h(seen)f(in)h(the)f(insets)h(of)f |
79660 |
< |
(\014gure)g(7\).)54 b(This)34 b(struc-)2042 5091 y(tural)c(alteration)g |
79661 |
< |
(w)n(as)g(accomplished)h(b)n(y)f(a)h(reduction)g(in)g(the)2042 |
79662 |
< |
5187 y(Lennard-Jones)k Fi(\033)41 b Ft(v)-5 b(ariable)37 |
79663 |
< |
b(as)g(w)n(ell)g(as)g(adjustmen)n(t)h(of)g(the)2042 5282 |
79664 |
< |
y(stic)n(ky)25 b(p)r(oten)n(tial)h(strength)f(and)h(cuto\013s.)37 |
79665 |
< |
b(The)25 b(cuto\013s)h(for)g(the)2042 5378 y(tetrahedral)34 |
79666 |
< |
b(attractiv)n(e)g(and)i(dip)r(olar)e(repulsiv)n(e)h(terms)g(w)n(ere)p |
79667 |
< |
eop |
79654 |
> |
2042 4255 y(lar)k(repulsiv)n(e)g(don't)h(share)f(the)h(same)g(lo)n(w)n |
79655 |
> |
(er)e(cuto\013)i(\()p Fj(r)3916 4267 y Fi(l)3943 4255 |
79656 |
> |
y Fu(\))g(in)2042 4350 y(the)d(newly)g(parameterized)f(p)r(oten)n |
79657 |
> |
(tials)h(-)f(soft)i(stic)n(ky)e(dip)r(ole)2042 4446 y(enhanced)f |
79658 |
> |
(\(SSD/E\))h(and)f(soft)h(stic)n(ky)f(dip)r(ole)g(reaction)g(\014eld) |
79659 |
> |
2042 4541 y(\(SSD/RF\).)2125 4636 y(In)20 b(the)g(pap)r(er)f(detailing) |
79660 |
> |
h(the)g(dev)n(elopmen)n(t)f(of)h(SSD,)g(Liu)g(and)2042 |
79661 |
> |
4732 y(Ic)n(hiy)n(e)h(placed)g(particular)g(emphasis)g(on)h(an)f |
79662 |
> |
(accurate)g(descrip-)2042 4827 y(tion)29 b(of)f(the)i(\014rst)e(solv)-5 |
79663 |
> |
b(ation)28 b(shell.)40 b(This)29 b(resulted)g(in)g(a)f(some-)2042 |
79664 |
> |
4923 y(what)40 b(tall)f(and)h(sharp)f(\014rst)h(p)r(eak)f(that)i(in)n |
79665 |
> |
(tegrated)d(to)i(giv)n(e)2042 5018 y(similar)35 b(co)r(ordination)g(n)n |
79666 |
> |
(um)n(b)r(ers)g(to)h(the)g(exp)r(erimen)n(tal)g(data)2042 |
79667 |
> |
5114 y(obtained)26 b(b)n(y)g(Sop)r(er)f(and)h(Phillips.)3184 |
79668 |
> |
5084 y Fn(5,25)3333 5114 y Fu(New)g(exp)r(erimen)n(tal)g(x-)2042 |
79669 |
> |
5209 y(ra)n(y)i(scattering)h(data)g(from)h(the)g(Head-Gordon)e(lab)h |
79670 |
> |
(indicates)2042 5305 y(a)j(sligh)n(tly)f(lo)n(w)n(er)g(and)h(shifted)h |
79671 |
> |
(\014rst)f(p)r(eak)f(in)i(the)f(g)3743 5317 y Fn(OO)3849 |
79672 |
> |
5305 y Fu(\()p Fj(r)r Fu(\),)j(so)2042 5400 y(adjustmen)n(ts)25 |
79673 |
> |
b(to)h(SSD)g(w)n(ere)e(made)h(while)h(taking)f(in)n(to)g(consid-)2042 |
79674 |
> |
5496 y(eration)i(the)i(new)g(exp)r(erimen)n(tal)f(\014ndings.)3442 |
79675 |
> |
5466 y Fn(24)3540 5496 y Fu(Figure)g(7)g(sho)n(ws)p eop |
79676 |
|
%%Page: 7 7 |
79677 |
< |
7 6 bop 4043 -299 a Ft(7)-133 2930 y @beginspecial 71 |
79677 |
> |
7 6 bop 4043 -299 a Fu(7)-133 2930 y @beginspecial 71 |
79678 |
|
@llx 60 @lly 514 @urx 743 @ury 2409 @rwi @setspecial |
79679 |
|
%%BeginDocument: gofrCompare.epsi |
79680 |
|
%!PS-Adobe-2.0 EPSF-1.2 |
94619 |
|
%%EOF |
94620 |
|
|
94621 |
|
%%EndDocument |
94622 |
< |
@endspecial -150 3100 a Fq(FIG.)26 b(7:)34 b(Plots)27 |
94623 |
< |
b(comparing)e(exp)r(erimen)n(t)1076 3068 y Fc(23)1165 |
94624 |
< |
3100 y Fq(with)g(SSD/E)g(and)g(SSD)-150 3187 y(without)c(reaction)g |
94622 |
> |
@endspecial -150 3100 a Fr(FIG.)26 b(7:)34 b(Plots)27 |
94623 |
> |
b(comparing)e(exp)r(erimen)n(t)1076 3068 y Fc(24)1165 |
94624 |
> |
3100 y Fr(with)g(SSD/E)g(and)g(SSD)-150 3187 y(without)c(reaction)g |
94625 |
|
(\014eld)g(\(top\),)g(as)h(w)n(ell)f(as)h(SSD/RF)d(and)h(SSD)g(with) |
94626 |
|
-150 3274 y(reaction)34 b(\014eld)f(turned)f(on)h(\(b)r(ottom\).)56 |
94627 |
|
b(The)33 b(insets)h(sho)n(w)g(the)f(re-)-150 3361 y(sp)r(ectiv)n(e)23 |
488669 |
|
b(Ligh)n(t)37 b(areas)i(corresp)r(ond)e(to)h(the)-150 |
488670 |
|
5144 y(tetrahedral)29 b(attractiv)n(e)h(part,)g(and)e(the)h(dark)n(er)g |
488671 |
|
(areas)h(corresp)r(ond)-150 5231 y(to)c(the)f(dip)r(olar)i(repulsiv)n |
488672 |
< |
(e)e(part.)2042 -83 y Ft(nearly)f(sw)n(app)r(ed)h(with)h(eac)n(h)f |
488673 |
< |
(other.)36 b(Isosurfaces)23 b(of)j(the)g(origi-)2042 |
488674 |
< |
12 y(nal)h(and)g(mo)r(di\014ed)h(stic)n(ky)f(p)r(oten)n(tials)h(are)e |
488675 |
< |
(sho)n(wn)h(in)h(\014gure)3993 -18 y Fb(?)4061 12 y Ft(.)2042 |
488676 |
< |
108 y(In)22 b(these)h(isosurfaces,)f(it)h(is)f(easy)f(to)i(see)f(ho)n |
488677 |
< |
(w)g(altering)f(the)i(cut-)2042 203 y(o\013s)i(c)n(hanges)f(the)i |
488678 |
< |
(repulsiv)n(e)e(and)i(attractiv)n(e)e(c)n(haracter)f(of)j(the)2042 |
488679 |
< |
299 y(particles.)53 b(With)34 b(a)f(reduced)g(repulsiv)n(e)g(surface)f |
488680 |
< |
(\(the)i(dark)n(er)2042 394 y(region\),)25 b(the)h(particles)g(can)f |
488681 |
< |
(mo)n(v)n(e)g(closer)g(to)g(one)h(another,)f(in-)2042 |
488682 |
< |
490 y(creasing)i(the)j(densit)n(y)e(for)h(the)g(o)n(v)n(erall)e |
488683 |
< |
(system.)41 b(This)29 b(c)n(hange)2042 585 y(in)d(in)n(teraction)e |
488672 |
> |
(e)e(part.)2042 -83 y Fu(the)e(relo)r(cation)f(of)i(the)f(\014rst)g(p)r |
488673 |
> |
(eak)g(of)h(the)f(o)n(xygen-o)n(xygen)d(g\()p Fm(r)9 |
488674 |
> |
b Fu(\))2042 12 y(b)n(y)30 b(comparing)g(the)h(original)f(SSD)i(\(with) |
488675 |
> |
f(and)g(without)h(reac-)2042 108 y(tion)24 b(\014eld\),)i(SSD-E,)e(and) |
488676 |
> |
g(SSD-RF)h(to)g(the)f(new)h(exp)r(erimen)n(tal)2042 203 |
488677 |
> |
y(results.)71 b(Both)39 b(the)g(mo)r(di\014ed)h(w)n(ater)e(mo)r(dels)h |
488678 |
> |
(ha)n(v)n(e)f(shorter)2042 299 y(p)r(eaks)23 b(that)h(are)f(brough)n(t) |
488679 |
> |
f(in)i(more)f(closely)g(to)h(the)g(exp)r(erimen-)2042 |
488680 |
> |
394 y(tal)33 b(p)r(eak)g(\(as)h(seen)f(in)h(the)f(insets)h(of)f |
488681 |
> |
(\014gure)g(7\).)54 b(This)34 b(struc-)2042 490 y(tural)c(alteration)g |
488682 |
> |
(w)n(as)g(accomplished)h(b)n(y)f(a)h(reduction)g(in)g(the)2042 |
488683 |
> |
585 y(Lennard-Jones)k Fj(\033)41 b Fu(v)-5 b(ariable)37 |
488684 |
> |
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488685 |
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y(stic)n(ky)25 b(p)r(oten)n(tial)h(strength)f(and)h(cuto\013s.)37 |
488686 |
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b(The)25 b(cuto\013s)h(for)g(the)2042 776 y(tetrahedral)34 |
488687 |
> |
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488688 |
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2042 872 y(nearly)24 b(sw)n(app)r(ed)h(with)h(eac)n(h)f(other.)36 |
488689 |
> |
b(Isosurfaces)23 b(of)j(the)g(origi-)2042 967 y(nal)h(and)g(mo)r |
488690 |
> |
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488691 |
> |
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488692 |
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488693 |
> |
f(the)i(cut-)2042 1158 y(o\013s)i(c)n(hanges)f(the)i(repulsiv)n(e)e |
488694 |
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488695 |
> |
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488696 |
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488697 |
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488698 |
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488699 |
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488700 |
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488701 |
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488702 |
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488703 |
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(b)r(efore)i(they)g(b)r(egin)g(to)g(feel)g(the)2042 872 |
488701 |
> |
1636 y(tational)c(motion)g(b)n(y)g(allo)n(wing)f(the)i(particles)f(to)g |
488702 |
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(main)n(tain)g(pre-)2042 1731 y(ferred)k(dip)r(olar)g(arrangemen)n(ts)f |
488703 |
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(b)r(efore)i(they)g(b)r(egin)g(to)g(feel)g(the)2042 1826 |
488704 |
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488705 |
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488705 |
> |
b(mo)n(ving)d(closer)2042 1922 y(together,)28 b(the)h(dip)r(olar)e |
488706 |
|
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488707 |
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1063 y(excludes)39 b(the)h(unph)n(ysical)f(arrangemen)n(ts.)70 |
488708 |
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b(This)40 b(compares)2042 1158 y(with)25 b(the)g(original)e(SSD's)i |
488707 |
> |
2017 y(excludes)39 b(the)h(unph)n(ysical)f(arrangemen)n(ts.)70 |
488708 |
> |
b(This)40 b(compares)2042 2113 y(with)25 b(the)g(original)e(SSD's)i |
488709 |
|
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488710 |
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488711 |
< |
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488710 |
> |
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488711 |
> |
(onds".)41 b(Aside)30 b(from)2042 2304 y(impro)n(ving)35 |
488712 |
|
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488713 |
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488713 |
> |
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488714 |
|
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488715 |
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2042 1540 y(sistence)j(of)g(full)g(dip)r(olar)g(c)n(haracter)e(b)r(elo) |
488716 |
< |
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488717 |
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488718 |
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488719 |
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488720 |
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488715 |
> |
2042 2495 y(sistence)j(of)g(full)g(dip)r(olar)g(c)n(haracter)e(b)r(elo) |
488716 |
> |
n(w)i(the)g(previous)f(4.0)2042 2575 y(\027)2042 2590 |
488717 |
> |
y(A)d(cuto\013.)2125 2686 y(While)43 b(adjusting)f(the)h(lo)r(cation)f |
488718 |
> |
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488719 |
> |
b(of)h(g\()p Fm(r)9 b Fu(\))24 b(impro)n(v)n(es)e(the)i(densities)g(to) |
488720 |
> |
f(some)h(degree,)f(these)2042 2877 y(c)n(hanges)34 b(alone)i(are)f |
488721 |
|
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488722 |
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2017 y(sities)c(up)h(to)g(the)g(v)-5 b(alues)32 b(observ)n(ed)f(exp)r |
488722 |
> |
2972 y(sities)c(up)h(to)g(the)g(v)-5 b(alues)32 b(observ)n(ed)f(exp)r |
488723 |
|
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488724 |
< |
2113 y(ish)i(bringing)f(up)i(the)f(densities,)i(the)f(dip)r(ole)f |
488725 |
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488724 |
> |
3068 y(ish)i(bringing)f(up)i(the)f(densities,)i(the)f(dip)r(ole)f |
488725 |
> |
(momen)n(ts)g(w)n(ere)2042 3163 y(increased)g(in)h(b)r(oth)h(the)g |
488726 |
|
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488727 |
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2304 y(based)e(mo)r(del,)i(the)f(structure)f(and)g(transp)r(ort)g(are)f |
488728 |
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488729 |
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488727 |
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3259 y(based)e(mo)r(del,)i(the)f(structure)f(and)g(transp)r(ort)g(are)f |
488728 |
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488729 |
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488730 |
|
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488731 |
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488731 |
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488732 |
|
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488733 |
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2686 y(greater)24 b(than)h(the)h(exp)r(erimen)n(tal)g(gas)e(phase)h(v) |
488734 |
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488733 |
> |
3641 y(greater)24 b(than)h(the)h(exp)r(erimen)n(tal)g(gas)e(phase)h(v) |
488734 |
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488735 |
|
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488736 |
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b(and)2042 2877 y(impro)n(v)n(e)24 b(the)i(dielectric)g(prop)r(erties)f |
488737 |
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488736 |
> |
b(and)2042 3831 y(impro)n(v)n(e)24 b(the)i(dielectric)g(prop)r(erties)f |
488737 |
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488738 |
|
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488739 |
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3068 y(phase)18 b(dip)r(ole)i(momen)n(t)f(ranging)e(from)i(2.4)f(D)i |
488740 |
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488739 |
> |
4022 y(phase)18 b(dip)r(ole)i(momen)n(t)f(ranging)e(from)i(2.4)f(D)i |
488740 |
> |
(to)f(v)-5 b(alues)19 b(as)f(high)2042 4118 y(as)29 b(3.11)g(D,)i(so)e |
488741 |
|
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488742 |
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b(for)g(adjust-)2042 3259 y(ing)c(the)i(dip)r(ole)e(momen)n(t.)2880 |
488743 |
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3228 y Fm(25)q({28)3076 3259 y Ft(The)h(increasing)e(of)i(the)g(dip)r |
488744 |
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(ole)2042 3354 y(momen)n(ts)34 b(to)g(2.418)f(and)h(2.48)f(D)i(for)e |
488745 |
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(SSD/E)h(and)h(SSD/RF)2042 3450 y(resp)r(ectiv)n(ely)c(is)g(mo)r |
488742 |
> |
b(for)g(adjust-)2042 4213 y(ing)c(the)i(dip)r(ole)e(momen)n(t.)2880 |
488743 |
> |
4183 y Fn(26)q({29)3076 4213 y Fu(The)h(increasing)e(of)i(the)g(dip)r |
488744 |
> |
(ole)2042 4309 y(momen)n(ts)34 b(to)g(2.418)f(and)h(2.48)f(D)i(for)e |
488745 |
> |
(SSD/E)h(and)h(SSD/RF)2042 4404 y(resp)r(ectiv)n(ely)c(is)g(mo)r |
488746 |
|
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488747 |
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3545 y(tal)27 b(v)-5 b(alues;)27 b(ho)n(w)n(ev)n(er,)f(it)i(leads)f(to) |
488748 |
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g(signi\014can)n(t)g(c)n(hanges)f(in)i(the)2042 3641 |
488747 |
> |
4500 y(tal)27 b(v)-5 b(alues;)27 b(ho)n(w)n(ev)n(er,)f(it)i(leads)f(to) |
488748 |
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g(signi\014can)n(t)g(c)n(hanges)f(in)i(the)2042 4595 |
488749 |
|
y(densit)n(y)f(and)h(transp)r(ort)e(of)i(the)g(w)n(ater)e(mo)r(dels.) |
488750 |
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2125 3736 y(In)31 b(order)e(to)i(demonstrate)f(the)i(b)r(ene\014ts)f |
488751 |
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(of)g(this)g(reparam-)2042 3831 y(eterization,)i(a)g(series)f(of)h(NPT) |
488752 |
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g(and)g(NVE)g(sim)n(ulations)f(w)n(ere)2042 3927 y(p)r(erformed)25 |
488750 |
> |
2125 4691 y(In)31 b(order)e(to)i(demonstrate)f(the)i(b)r(ene\014ts)f |
488751 |
> |
(of)g(this)g(reparam-)2042 4786 y(eterization,)i(a)g(series)f(of)h(NPT) |
488752 |
> |
g(and)g(NVE)g(sim)n(ulations)f(w)n(ere)2042 4882 y(p)r(erformed)25 |
488753 |
|
b(to)h(prob)r(e)g(the)g(densit)n(y)g(and)g(transp)r(ort)f(prop)r |
488754 |
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(erties)2042 4022 y(of)37 b(the)h(adapted)f(mo)r(dels)h(and)f(compare)f |
488755 |
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(the)i(results)f(to)h(the)2042 4118 y(original)26 b(SSD)j(mo)r(del.)37 |
488754 |
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(erties)2042 4977 y(of)37 b(the)h(adapted)f(mo)r(dels)h(and)f(compare)f |
488755 |
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|
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488758 |
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488757 |
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488758 |
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(as)f(w)n(ell)2042 5264 y(as)19 b(NVE)i(transp)r(ort)e(calculations)g |
488759 |
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488760 |
|
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488761 |
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n(e)2042 4500 y(separate)37 b(sim)n(ulations)h(of)h(1024)e(particle)h |
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488742 |
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488744 |
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488746 |
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488747 |
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488748 |
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eop |
488761 |
> |
n(e)p eop |
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|
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488763 |
< |
8 7 bop 4043 -299 a Ft(8)-133 2245 y @beginspecial 44 |
488763 |
> |
8 7 bop 4043 -299 a Fu(8)-133 2245 y @beginspecial 44 |
488764 |
|
@llx 93 @lly 517 @urx 661 @ury 2409 @rwi @setspecial |
488765 |
|
%%BeginDocument: ssdecompare.epsi |
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%!PS-Adobe-2.0 EPSF-1.2 |
497254 |
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%%EOF |
497255 |
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|
%%EndDocument |
497257 |
< |
@endspecial -150 2415 a Fq(FIG.)34 b(9:)50 b(Comparison)34 |
497257 |
> |
@endspecial -150 2415 a Fr(FIG.)34 b(9:)50 b(Comparison)34 |
497258 |
|
b(of)h(densities)f(calculated)g(with)g(SSD/E)f(to)-150 |
497259 |
|
2502 y(SSD)c(without)i(a)g(reaction)g(\014eld,)h(TIP4P)1102 |
497260 |
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2471 y Fc(18)1168 2502 y Fq(,)g(TIP3P)1446 2471 y Fc(18)1512 |
497261 |
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2502 y Fq(,)g(SPC/E)1805 2471 y Fc(19)1871 2502 y Fq(,)-150 |
497262 |
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497263 |
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y Fq(.)49 b(The)31 b(upp)r(er)f(plot)g(includes)h(error)g(bars,)i(and) |
497260 |
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2471 y Fc(19)1168 2502 y Fr(,)g(TIP3P)1446 2471 y Fc(19)1512 |
497261 |
> |
2502 y Fr(,)g(SPC/E)1805 2471 y Fc(20)1871 2502 y Fr(,)-150 |
497262 |
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2590 y(and)e(Exp)r(erimen)n(t)397 2558 y Fc(21)461 2590 |
497263 |
> |
y Fr(.)49 b(The)31 b(upp)r(er)f(plot)g(includes)h(error)g(bars,)i(and) |
497264 |
|
-150 2677 y(the)23 b(calculated)h(results)f(from)g(the)g(other)g |
497265 |
|
(references)h(w)n(ere)g(remo)n(v)n(ed)-150 2764 y(for)i(clarit)n(y)-6 |
497266 |
< |
b(.)-150 3044 y Ft(ter)33 b(mo)r(del)h(in)f(comparison)f(to)h(the)h |
497267 |
< |
(original)e(SSD)i(without)g(a)-150 3140 y(reaction)k(\014eld,)k(exp)r |
497268 |
< |
(erimen)n(t,)g(and)d(the)g(other)g(common)g(w)n(a-)-150 |
497269 |
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3235 y(ter)f(mo)r(dels)g(considered)f(previously)-7 b(.)68 |
497270 |
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b(The)38 b(calculated)g(den-)-150 3331 y(sities)c(ha)n(v)n(e)e |
497271 |
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497272 |
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-150 3426 y(mo)r(del)28 b(and)h(matc)n(h)f(the)g(exp)r(erimen)n(tal)g |
497273 |
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(v)-5 b(alue)28 b(just)h(b)r(elo)n(w)f(298)-150 3522 |
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y(K.)20 b(A)n(t)h(298)f(K,)g(the)h(densit)n(y)g(of)f(SSD/E)h(is)f |
497275 |
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(0.995)p Fe(\006)p Ft(0.001)d(g/cm)1833 3491 y Fm(3)1869 |
497276 |
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3522 y Ft(,)-150 3617 y(whic)n(h)k(compares)e(w)n(ell)h(with)i(the)f |
497277 |
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(exp)r(erimen)n(tal)f(v)-5 b(alue)21 b(of)f(0.997)-150 |
497278 |
< |
3713 y(g/cm)40 3682 y Fm(3)118 3713 y Ft(and)41 b(is)h(considerably)e |
497279 |
< |
(b)r(etter)i(than)f(the)h(SSD)h(v)-5 b(alue)-150 3808 |
497280 |
< |
y(of)43 b(0.967)p Fe(\006)p Ft(0.003)38 b(g/cm)635 3778 |
497281 |
< |
y Fm(3)671 3808 y Ft(.)82 b(The)43 b(increased)f(dip)r(ole)g(momen)n(t) |
497282 |
< |
-150 3903 y(in)33 b(SSD/E)f(has)f(help)r(ed)i(to)f(\015atten)h(out)f |
497283 |
< |
(the)h(curv)n(e)e(at)h(higher)-150 3999 y(temp)r(eratures,)25 |
497284 |
< |
b(only)g(the)h(impro)n(v)n(emen)n(t)e(is)i(marginal)e(at)h(b)r(est.) |
497285 |
< |
-150 4094 y(This)30 b(steep)f(drop)h(in)f(densities)h(is)g(due)g(to)f |
497286 |
< |
(the)h(dip)r(olar)f(rather)-150 4190 y(than)24 b(c)n(harge)e(based)i |
497266 |
> |
b(.)-150 3044 y Fu(separate)37 b(sim)n(ulations)h(of)h(1024)e(particle) |
497267 |
> |
h(systems,)j(and)e(the)-150 3140 y(melting)23 b(sequences)f(w)n(ere)g |
497268 |
> |
(started)h(from)f(di\013eren)n(t)h(ice)g Fj(I)1652 3152 |
497269 |
> |
y Fi(h)1719 3140 y Fu(crys-)-150 3235 y(tals)30 b(constructed)g(as)f |
497270 |
> |
(stated)h(previously)-7 b(.)44 b(Lik)n(e)30 b(b)r(efore,)g(all)g(of) |
497271 |
> |
-150 3331 y(the)e(NPT)f(sim)n(ulations)f(w)n(ere)h(equilibrated)g(for)f |
497272 |
> |
(100)g(ps)i(b)r(efore)-150 3426 y(a)36 b(200)f(ps)h(data)g(collection)g |
497273 |
> |
(run,)i(and)f(they)f(used)g(the)h(previ-)-150 3522 y(ous)25 |
497274 |
> |
b(temp)r(erature's)g(\014nal)g(con\014guration)f(as)h(a)g(starting)f(p) |
497275 |
> |
r(oin)n(t.)-150 3617 y(All)f(of)g(the)g(NVE)g(sim)n(ulations)f(had)h |
497276 |
> |
(the)g(same)f(thermalization,)-150 3713 y(equilibration,)30 |
497277 |
> |
b(and)g(data)g(collection)f(times)h(stated)h(earlier)d(in)-150 |
497278 |
> |
3808 y(this)g(pap)r(er.)-67 3903 y(Figure)i(9)g(sho)n(ws)g(the)h |
497279 |
> |
(densit)n(y)g(pro\014le)f(for)g(the)h(SSD/E)g(w)n(a-)-150 |
497280 |
> |
3999 y(ter)i(mo)r(del)h(in)f(comparison)f(to)h(the)h(original)e(SSD)i |
497281 |
> |
(without)g(a)-150 4094 y(reaction)k(\014eld,)k(exp)r(erimen)n(t,)g(and) |
497282 |
> |
d(the)g(other)g(common)g(w)n(a-)-150 4190 y(ter)f(mo)r(dels)g |
497283 |
> |
(considered)f(previously)-7 b(.)68 b(The)38 b(calculated)g(den-)-150 |
497284 |
> |
4285 y(sities)c(ha)n(v)n(e)e(increased)h(signi\014can)n(tly)g(o)n(v)n |
497285 |
> |
(er)f(the)i(original)f(SSD)-150 4381 y(mo)r(del)28 b(and)h(matc)n(h)f |
497286 |
> |
(the)g(exp)r(erimen)n(tal)g(v)-5 b(alue)28 b(just)h(b)r(elo)n(w)f(298) |
497287 |
> |
-150 4476 y(K.)20 b(A)n(t)h(298)f(K,)g(the)h(densit)n(y)g(of)f(SSD/E)h |
497288 |
> |
(is)f(0.995)p Ff(\006)p Fu(0.001)d(g/cm)1833 4446 y Fn(3)1869 |
497289 |
> |
4476 y Fu(,)-150 4572 y(whic)n(h)k(compares)e(w)n(ell)h(with)i(the)f |
497290 |
> |
(exp)r(erimen)n(tal)f(v)-5 b(alue)21 b(of)f(0.997)-150 |
497291 |
> |
4667 y(g/cm)40 4637 y Fn(3)118 4667 y Fu(and)41 b(is)h(considerably)e |
497292 |
> |
(b)r(etter)i(than)f(the)h(SSD)h(v)-5 b(alue)-150 4763 |
497293 |
> |
y(of)43 b(0.967)p Ff(\006)p Fu(0.003)38 b(g/cm)635 4733 |
497294 |
> |
y Fn(3)671 4763 y Fu(.)82 b(The)43 b(increased)f(dip)r(ole)g(momen)n(t) |
497295 |
> |
-150 4858 y(in)33 b(SSD/E)f(has)f(help)r(ed)i(to)f(\015atten)h(out)f |
497296 |
> |
(the)h(curv)n(e)e(at)h(higher)-150 4954 y(temp)r(eratures,)25 |
497297 |
> |
b(only)g(the)h(impro)n(v)n(emen)n(t)e(is)i(marginal)e(at)h(b)r(est.) |
497298 |
> |
-150 5049 y(This)30 b(steep)f(drop)h(in)f(densities)h(is)g(due)g(to)f |
497299 |
> |
(the)h(dip)r(olar)f(rather)-150 5145 y(than)24 b(c)n(harge)e(based)i |
497300 |
|
(in)n(teractions)e(whic)n(h)i(deca)n(y)f(more)g(rapidly)-150 |
497301 |
< |
4285 y(at)k(longer)g(distances.)-67 4381 y(By)35 b(monitoring)g(Cp)g |
497302 |
< |
(throughout)g(these)g(sim)n(ulations,)i(the)-150 4476 |
497303 |
< |
y(melting)42 b(transition)f(for)g(SSD/E)g(w)n(as)g(observ)n(ed)f(at)h |
497304 |
< |
(230)g(K,)-150 4572 y(ab)r(out)35 b(5)f(degrees)f(lo)n(w)n(er)g(than)i |
497282 |
< |
(SSD.)g(The)g(resulting)f(densit)n(y)-150 4667 y(maxim)n(um)41 |
497283 |
< |
b(is)g(lo)r(cated)g(at)g(240)f(K,)h(again)f(ab)r(out)h(5)g(degrees)-150 |
497284 |
< |
4763 y(lo)n(w)n(er)33 b(than)j(the)f(SSD)h(v)-5 b(alue)35 |
497285 |
< |
b(of)g(245)f(K.)g(Though)h(there)g(is)g(a)-150 4858 y(decrease)30 |
497286 |
< |
b(in)h(b)r(oth)h(of)f(these)h(v)-5 b(alues,)32 b(the)f(corrected)f |
497287 |
< |
(densities)-150 4954 y(near)d(ro)r(om)f(temp)r(erature)i(justify)g(the) |
497288 |
< |
g(mo)r(di\014cations)f(tak)n(en.)-67 5049 y(Figure)70 |
497289 |
< |
b(10)h(sho)n(ws)f(a)g(densit)n(y)h(comparison)e(b)r(et)n(w)n(een)-150 |
497290 |
< |
5145 y(SSD/RF)41 b(and)f(SSD)i(with)f(an)f(activ)n(e)g(reaction)f |
497291 |
< |
(\014eld.)76 b(Lik)n(e)-150 5240 y(in)35 b(the)g(sim)n(ulations)f(of)g |
497292 |
< |
(SSD/E,)h(the)g(densities)g(sho)n(w)e(a)i(dra-)-150 5336 |
497293 |
< |
y(matic)26 b(increase)e(o)n(v)n(er)g(normal)h(SSD.)i(A)n(t)f(298)e(K,)i |
497294 |
< |
(SSD/RF)g(has)2059 2245 y @beginspecial 44 @llx 93 @lly |
497295 |
< |
517 @urx 661 @ury 2409 @rwi @setspecial |
497301 |
> |
5240 y(at)k(longer)g(distances.)-67 5336 y(By)35 b(monitoring)g(Cp)g |
497302 |
> |
(throughout)g(these)g(sim)n(ulations,)i(the)2059 2245 |
497303 |
> |
y @beginspecial 44 @llx 93 @lly 517 @urx 661 @ury 2409 |
497304 |
> |
@rwi @setspecial |
497305 |
|
%%BeginDocument: ssdrfcompare.epsi |
497306 |
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%!PS-Adobe-2.0 EPSF-1.2 |
497307 |
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%%Title: ssdrfcompare.ps |
505857 |
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%%EOF |
505858 |
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505859 |
|
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505860 |
< |
@endspecial 2042 2415 a Fq(FIG.)d(10:)34 b(Comparison)23 |
505860 |
> |
@endspecial 2042 2415 a Fr(FIG.)23 b(10:)34 b(Comparison)23 |
505861 |
|
b(of)g(densities)h(calculated)f(with)g(SSD/RF)f(to)2042 |
505862 |
|
2502 y(SSD)i(with)i(a)g(reaction)g(\014eld,)g(TIP4P)3157 |
505863 |
< |
2471 y Fc(18)3223 2502 y Fq(,)g(TIP3P)3495 2471 y Fc(18)3561 |
505864 |
< |
2502 y Fq(,)g(SPC/E)3848 2471 y Fc(19)3914 2502 y Fq(,)f(and)2042 |
505865 |
< |
2590 y(Exp)r(erimen)n(t)2435 2558 y Fc(20)2498 2590 y |
505866 |
< |
Fq(.)55 b(The)32 b(upp)r(er)f(plot)i(includes)f(error)h(bars,)i(and)c |
505863 |
> |
2471 y Fc(19)3223 2502 y Fr(,)g(TIP3P)3495 2471 y Fc(19)3561 |
505864 |
> |
2502 y Fr(,)g(SPC/E)3848 2471 y Fc(20)3914 2502 y Fr(,)f(and)2042 |
505865 |
> |
2590 y(Exp)r(erimen)n(t)2435 2558 y Fc(21)2498 2590 y |
505866 |
> |
Fr(.)55 b(The)32 b(upp)r(er)f(plot)i(includes)f(error)h(bars,)i(and)c |
505867 |
|
(the)2042 2677 y(calculated)26 b(results)f(from)g(the)f(other)h |
505868 |
|
(references)h(w)n(ere)g(remo)n(v)n(ed)d(for)2042 2764 |
505869 |
< |
y(clarit)n(y)-6 b(.)2042 3044 y Ft(a)37 b(densit)n(y)g(of)h(0.997)p |
505870 |
< |
Fe(\006)p Ft(0.001)33 b(g/cm)3192 3014 y Fm(3)3229 3044 |
505871 |
< |
y Ft(,)40 b(righ)n(t)d(in)h(line)g(with)g(ex-)2042 3140 |
505869 |
> |
y(clarit)n(y)-6 b(.)2042 3044 y Fu(melting)42 b(transition)f(for)g |
505870 |
> |
(SSD/E)g(w)n(as)g(observ)n(ed)f(at)h(230)f(K,)2042 3140 |
505871 |
> |
y(ab)r(out)34 b(5)g(degrees)g(lo)n(w)n(er)f(than)h(SSD.)i(The)e |
505872 |
> |
(resulting)g(densit)n(y)2042 3235 y(maxim)n(um)41 b(is)g(lo)r(cated)g |
505873 |
> |
(at)g(240)f(K,)h(again)f(ab)r(out)h(5)g(degrees)2042 |
505874 |
> |
3331 y(lo)n(w)n(er)33 b(than)i(the)h(SSD)g(v)-5 b(alue)35 |
505875 |
> |
b(of)g(245)e(K.)i(Though)g(there)g(is)g(a)2042 3426 y(decrease)30 |
505876 |
> |
b(in)h(b)r(oth)h(of)f(these)h(v)-5 b(alues,)32 b(the)f(corrected)f |
505877 |
> |
(densities)2042 3522 y(near)d(ro)r(om)f(temp)r(erature)h(justify)i(the) |
505878 |
> |
f(mo)r(di\014cations)f(tak)n(en.)2125 3617 y(Figure)70 |
505879 |
> |
b(10)g(sho)n(ws)g(a)h(densit)n(y)g(comparison)e(b)r(et)n(w)n(een)2042 |
505880 |
> |
3713 y(SSD/RF)41 b(and)f(SSD)h(with)g(an)g(activ)n(e)e(reaction)h |
505881 |
> |
(\014eld.)76 b(Lik)n(e)2042 3808 y(in)35 b(the)g(sim)n(ulations)f(of)g |
505882 |
> |
(SSD/E,)h(the)g(densities)f(sho)n(w)g(a)g(dra-)2042 3903 |
505883 |
> |
y(matic)26 b(increase)e(o)n(v)n(er)g(normal)h(SSD.)h(A)n(t)h(298)d(K,)h |
505884 |
> |
(SSD/RF)i(has)2042 3999 y(a)37 b(densit)n(y)g(of)h(0.997)p |
505885 |
> |
Ff(\006)p Fu(0.001)33 b(g/cm)3192 3969 y Fn(3)3229 3999 |
505886 |
> |
y Fu(,)40 b(righ)n(t)d(in)h(line)g(with)g(ex-)2042 4094 |
505887 |
|
y(p)r(erimen)n(t)28 b(and)g(considerably)e(b)r(etter)j(than)f(the)h |
505888 |
< |
(SSD)f(v)-5 b(alue)28 b(of)2042 3235 y(0.941)p Fe(\006)p |
505889 |
< |
Ft(0.001)34 b(g/cm)2713 3205 y Fm(3)2750 3235 y Ft(.)70 |
505888 |
> |
(SSD)f(v)-5 b(alue)28 b(of)2042 4190 y(0.941)p Ff(\006)p |
505889 |
> |
Fu(0.001)34 b(g/cm)2713 4160 y Fn(3)2750 4190 y Fu(.)70 |
505890 |
|
b(The)38 b(melting)h(p)r(oin)n(t)g(is)f(observ)n(ed)f(at)2042 |
505891 |
< |
3331 y(240)21 b(K,)i(whic)n(h)g(is)g(5)g(degrees)f(lo)n(w)n(er)f(than)i |
505892 |
< |
(SSD)h(with)g(a)e(reaction)2042 3426 y(\014eld,)h(and)e(the)g(densit)n |
505891 |
> |
4285 y(240)21 b(K,)i(whic)n(h)g(is)g(5)g(degrees)f(lo)n(w)n(er)f(than)i |
505892 |
> |
(SSD)h(with)g(a)e(reaction)2042 4381 y(\014eld,)h(and)e(the)g(densit)n |
505893 |
|
(y)h(maxim)n(um)f(at)g(255)f(K,)h(again)f(5)h(degrees)2042 |
505894 |
< |
3522 y(lo)n(w)n(er)26 b(than)j(SSD.)g(The)f(densit)n(y)g(at)g(higher)g |
505895 |
< |
(temp)r(erature)g(still)2042 3617 y(drops)c(o\013)g(more)g(rapidly)g |
505894 |
> |
4476 y(lo)n(w)n(er)26 b(than)j(SSD.)g(The)f(densit)n(y)g(at)g(higher)g |
505895 |
> |
(temp)r(erature)g(still)2042 4572 y(drops)c(o\013)g(more)g(rapidly)g |
505896 |
|
(than)h(the)g(c)n(harge)e(based)h(mo)r(dels)h(but)2042 |
505897 |
< |
3713 y(is)i(in)h(b)r(etter)g(agreemen)n(t)e(than)i(SSD/E.)2125 |
505898 |
< |
3808 y(The)e(reparameterization)e(of)i(the)g(SSD)h(w)n(ater)e(mo)r |
505899 |
< |
(del,)i(b)r(oth)2042 3903 y(for)34 b(use)g(with)h(and)g(without)f(an)h |
505900 |
< |
(applied)f(long-range)e(correc-)2042 3999 y(tion,)41 |
505897 |
> |
4667 y(is)i(in)h(b)r(etter)g(agreemen)n(t)e(than)i(SSD/E.)2125 |
505898 |
> |
4763 y(The)e(reparameterization)e(of)i(the)g(SSD)h(w)n(ater)e(mo)r |
505899 |
> |
(del,)i(b)r(oth)2042 4858 y(for)34 b(use)g(with)h(and)g(without)f(an)h |
505900 |
> |
(applied)f(long-range)e(correc-)2042 4954 y(tion,)41 |
505901 |
|
b(brough)n(t)c(the)i(densities)f(up)h(to)f(what)g(is)g(exp)r(ected)h |
505902 |
< |
(for)2042 4094 y(sim)n(ulating)f(liquid)i(w)n(ater.)70 |
505903 |
< |
b(In)40 b(addition)f(to)g(impro)n(ving)f(the)2042 4190 |
505902 |
> |
(for)2042 5049 y(sim)n(ulating)f(liquid)i(w)n(ater.)70 |
505903 |
> |
b(In)40 b(addition)f(to)g(impro)n(ving)f(the)2042 5145 |
505904 |
|
y(densities,)23 b(it)f(is)g(imp)r(ortan)n(t)f(that)h(particle)g(transp) |
505905 |
< |
r(ort)e(b)r(e)j(main-)2042 4285 y(tained)f(or)f(impro)n(v)n(ed.)34 |
505905 |
> |
r(ort)e(b)r(e)j(main-)2042 5240 y(tained)f(or)f(impro)n(v)n(ed.)34 |
505906 |
|
b(Figure)22 b(11)f(compares)g(the)i(temp)r(erature)2042 |
505907 |
< |
4381 y(dep)r(endence)35 b(of)g(the)g(di\013usion)g(constan)n(t)f(of)g |
505908 |
< |
(SSD/E)h(to)f(SSD)2042 4476 y(without)41 b(an)f(activ)n(e)g(reaction)f |
505885 |
< |
(\014eld,)44 b(b)r(oth)d(at)f(the)h(densities)2042 4572 |
505886 |
< |
y(calculated)24 b(at)g(1)g(atm)h(and)f(at)h(the)g(exp)r(erimen)n(tally) |
505887 |
< |
f(calculated)2042 4667 y(densities)h(for)g(sup)r(er-co)r(oled)g(and)g |
505888 |
< |
(liquid)h(w)n(ater.)35 b(In)26 b(the)g(upp)r(er)2042 |
505889 |
< |
4763 y(plot,)35 b(the)f(di\013usion)g(constan)n(t)f(for)g(SSD/E)g(is)h |
505890 |
< |
(consisten)n(tly)f(a)2042 4858 y(little)27 b(faster)g(than)g(exp)r |
505891 |
< |
(erimen)n(t,)g(while)g(SSD)h(starts)e(o\013)h(slo)n(w)n(er)2042 |
505892 |
< |
4954 y(than)39 b(exp)r(erimen)n(t)g(and)g(crosses)e(to)i(merge)f(with)i |
505893 |
< |
(SSD/E)e(at)2042 5049 y(high)24 b(temp)r(eratures.)35 |
505894 |
< |
b(Both)24 b(mo)r(dels)g(follo)n(w)g(the)h(exp)r(erimen)n(tal)2042 |
505895 |
< |
5145 y(trend)18 b(w)n(ell,)j(but)e(di\013use)g(to)r(o)f(rapidly)g(at)h |
505896 |
< |
(higher)f(temp)r(eratures.)2042 5240 y(This)23 b(abnormally)f(fast)h |
505897 |
< |
(di\013usion)h(is)f(caused)g(b)n(y)g(the)h(decreased)2042 |
505898 |
< |
5336 y(system)h(densit)n(y)-7 b(.)37 b(Since)26 b(the)g(densities)g(of) |
505899 |
< |
g(SSD/E)f(don't)i(devi-)p eop |
505907 |
> |
5336 y(dep)r(endence)35 b(of)g(the)g(di\013usion)g(constan)n(t)f(of)g |
505908 |
> |
(SSD/E)h(to)f(SSD)p eop |
505909 |
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505910 |
< |
9 8 bop 4043 -299 a Ft(9)-133 2393 y @beginspecial 63 |
505910 |
> |
9 8 bop 4043 -299 a Fu(9)-133 2393 y @beginspecial 63 |
505911 |
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@llx 92 @lly 515 @urx 668 @ury 2409 @rwi @setspecial |
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514405 |
< |
@endspecial -150 2563 a Fq(FIG.)42 b(11:)66 b(Plots)42 |
514405 |
> |
@endspecial -150 2563 a Fr(FIG.)42 b(11:)66 b(Plots)42 |
514406 |
|
b(of)g(the)f(di\013usion)g(constan)n(ts)g(calculated)h(from)-150 |
514407 |
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2650 y(SSD/E)36 b(and)g(SSD,)f(b)r(oth)h(without)h(a)f(reaction)i |
514408 |
|
(\014eld)e(along)h(with)-150 2737 y(exp)r(erimen)n(tal)e(results)i |
514409 |
< |
(from)f(Gillen)h Fr(et)h(al.)1184 2705 y Fc(21)1284 2737 |
514410 |
< |
y Fq(and)e(Mills)1607 2705 y Fc(22)1673 2737 y Fq(.)66 |
514409 |
> |
(from)f(Gillen)h Fs(et)h(al.)1184 2705 y Fc(22)1284 2737 |
514410 |
> |
y Fr(and)e(Mills)1607 2705 y Fc(23)1673 2737 y Fr(.)66 |
514411 |
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514412 |
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514413 |
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514414 |
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514415 |
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514416 |
< |
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514417 |
< |
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514418 |
< |
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514419 |
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514420 |
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514421 |
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514422 |
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514423 |
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514415 |
> |
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514416 |
> |
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514417 |
> |
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514418 |
> |
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514421 |
> |
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514422 |
> |
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514423 |
> |
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514424 |
> |
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514425 |
> |
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514426 |
> |
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514427 |
> |
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514428 |
> |
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514429 |
> |
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514430 |
> |
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514431 |
> |
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514432 |
> |
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514433 |
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514434 |
> |
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514435 |
> |
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514436 |
> |
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514437 |
> |
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514438 |
> |
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514439 |
|
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514440 |
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514441 |
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514440 |
> |
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514441 |
> |
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514442 |
|
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514443 |
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514444 |
< |
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514445 |
< |
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514443 |
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514444 |
> |
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> |
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514446 |
|
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514450 |
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514428 |
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514430 |
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514431 |
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514432 |
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< |
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514442 |
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> |
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> |
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514449 |
> |
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514450 |
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y @beginspecial 63 @llx 92 @lly 515 @urx 668 @ury 2409 |
514451 |
> |
@rwi @setspecial |
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522935 |
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522938 |
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< |
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522938 |
> |
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> |
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522945 |
> |
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522946 |
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522954 |
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@endspecial -150 1699 a Fq(FIG.)26 b(13:)35 b(Crystal)26 |
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b(structure)e(of)i(an)g(ice)f(0)h(lattice)g(sho)n(wn)g(from)f(the)-150 |
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0 @lly 232 @urx 196 @ury 1842 @rwi @setspecial |
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> |
(structure)g(that)i(do)r(es)-150 2548 y(not)39 b(corresp)r(ond)e(to)i |
627928 |
> |
(an)n(y)g(kno)n(wn)f(form)h(of)g(ice.)71 b(F)-7 b(or)38 |
627929 |
> |
b(con)n(v)n(e-)-150 2644 y(nience)24 b(and)f(to)g(help)h(distinguish)g |
627930 |
> |
(it)g(from)f(the)h(exp)r(erimen)n(tally)-150 2739 y(observ)n(ed)32 |
627931 |
> |
b(forms)i(of)g(ice,)i(this)e(crystal)f(structure)g(will)i(hence-)-150 |
627932 |
> |
2835 y(forth)29 b(b)r(e)h(referred)e(to)i(as)e(ice-zero)g(\(ice)i(0\).) |
627933 |
> |
42 b(The)29 b(crystallinit)n(y)-150 2930 y(w)n(as)d(extensiv)n(e)g |
627934 |
> |
(enough)g(than)h(a)g(near)f(ideal)g(crystal)g(structure)-150 |
627935 |
> |
3026 y(could)31 b(b)r(e)h(obtained.)49 b(Figure)31 b(13)f(sho)n(ws)h |
627936 |
> |
(the)h(rep)r(eating)f(crys-)-150 3121 y(tal)37 b(structure)f(of)h(a)g |
627937 |
> |
(t)n(ypical)g(crystal)e(at)i(5)g(K.)g(The)g(unit)g(cell)-150 |
627938 |
> |
3217 y(con)n(tains)28 b(eigh)n(t)g(molecules,)g(and)g(\014gure)g(14)g |
627939 |
> |
(sho)n(ws)f(a)h(unit)h(cell)-150 3312 y(built)35 b(from)e(the)h(w)n |
627940 |
> |
(ater)f(particle)h(cen)n(ter)f(of)h(masses)f(that)h(can)-150 |
627941 |
> |
3408 y(b)r(e)i(used)f(to)g(construct)g(a)g(rep)r(eating)f(lattice,)j |
627942 |
> |
(similar)e(to)g(\014g-)-150 3503 y(ure)28 b(13.)38 b(Eac)n(h)27 |
627943 |
> |
b(molecule)h(is)h(h)n(ydrogen)d(b)r(onded)j(to)f(four)g(other)-150 |
627944 |
> |
3598 y(w)n(ater)c(molecules;)h(ho)n(w)n(ev)n(er,)e(the)i(h)n(ydrogen)e |
627945 |
> |
(b)r(onds)i(are)e(\015exed)-150 3694 y(rather)31 b(than)h(p)r(erfectly) |
627946 |
> |
g(straigh)n(t.)49 b(This)32 b(results)g(in)g(a)g(sk)n(ew)n(ed)-150 |
627947 |
> |
3789 y(tetrahedral)c(geometry)g(ab)r(out)h(the)h(cen)n(tral)e |
627948 |
> |
(molecule.)42 b(Lo)r(ok-)-150 3885 y(ing)36 b(bac)n(k)f(at)h(\014gure)g |
627949 |
> |
(8,)i(it)e(is)h(easy)e(to)h(see)g(ho)n(w)f(these)h(\015exed)-150 |
627950 |
> |
3980 y(h)n(ydrogen)20 b(b)r(onds)i(are)f(allo)n(w)n(ed)f(in)i(that)g |
627951 |
> |
(the)g(attractiv)n(e)f(regions)-150 4076 y(are)30 b(conical)f(in)i |
627952 |
> |
(shap)r(e,)g(with)g(the)g(greatest)f(attraction)f(in)i(the)-150 |
627953 |
> |
4171 y(cen)n(tral)e(region.)44 b(Though)30 b(not)g(ideal,)h(these)g |
627954 |
> |
(\015exed)f(h)n(ydrogen)-150 4267 y(b)r(onds)e(are)f(fa)n(v)n(orable)f |
627955 |
> |
(enough)h(to)h(stabilize)g(an)g(en)n(tire)g(crystal)-150 |
627956 |
> |
4362 y(generated)22 b(around)h(them.)36 b(In)24 b(fact,)h(the)f(imp)r |
627957 |
> |
(erfect)g(ice)f(0)h(crys-)-150 4458 y(tals)e(w)n(ere)g(so)f(stable)h |
627958 |
> |
(that)h(they)g(melted)g(at)f(greater)f(than)h(ro)r(om)-150 |
627959 |
> |
4553 y(temp)r(erature.)-67 4649 y(The)29 b(initial)g(sim)n(ulations)e |
627960 |
> |
(indicated)i(that)g(ice)f(0)h(is)f(the)h(pre-)-150 4744 |
627961 |
> |
y(ferred)37 b(ice)g(structure)f(for)h(at)g(least)g(SSD/E.)g(T)-7 |
627962 |
> |
b(o)37 b(v)n(erify)f(this,)-150 4840 y(a)h(comparison)f(w)n(as)g(made)i |
627963 |
> |
(b)r(et)n(w)n(een)f(near)g(ideal)g(crystals)f(of)-150 |
627964 |
> |
4935 y(ice)24 b Fj(I)7 4947 y Fi(h)50 4935 y Fu(,)h(ice)f |
627965 |
> |
Fj(I)255 4947 y Fi(c)289 4935 y Fu(,)h(and)f(ice)f(0)h(at)g(constan)n |
627966 |
> |
(t)f(pressure)f(with)j(SSD/E,)-150 5031 y(SSD/RF,)e(and)g(SSD.)g(Near)f |
627967 |
> |
(ideal)h(v)n(ersions)d(of)j(the)g(three)f(t)n(yp)r(es)-150 |
627968 |
> |
5126 y(of)32 b(crystals)f(w)n(ere)g(co)r(oled)g(to)64 |
627969 |
> |
b(1)31 b(K,)h(and)g(the)g(p)r(oten)n(tial)g(ener-)-150 |
627970 |
> |
5222 y(gies)25 b(of)g(eac)n(h)g(w)n(ere)f(compared)h(using)g(all)g |
627971 |
> |
(three)g(w)n(ater)f(mo)r(dels.)-150 5317 y(With)d(ev)n(ery)d(w)n(ater)h |
627972 |
> |
(mo)r(del,)i(ice)f(0)f(turned)h(out)g(to)g(ha)n(v)n(e)e(the)i(lo)n(w-) |
627973 |
> |
-150 5412 y(est)31 b(p)r(oten)n(tial)h(energy:)43 b(5\045)31 |
627974 |
> |
b(lo)n(w)n(er)f(than)h Fj(I)1239 5424 y Fi(h)1314 5412 |
627975 |
> |
y Fu(with)h(SSD,)g(6.5\045)2295 1131 y @beginspecial |
627976 |
> |
0 @llx 0 @lly 232 @urx 196 @ury 1842 @rwi @setspecial |
627977 |
|
%%BeginDocument: ice0cell.eps |
627978 |
|
%!PS-Adobe-3.1 EPSF-3.0 |
627979 |
|
%%Title: ice0cell.eps |
635764 |
|
%AI9_PrivateDataEnd |
635765 |
|
|
635766 |
|
%%EndDocument |
635767 |
< |
@endspecial -150 3389 a(FIG.)h(14:)40 b(Simple)27 b(unit)g(cell)i(for) |
635768 |
< |
f(constructing)g(ice)h(0.)41 b(In)27 b(this)h(cell,)-150 |
635769 |
< |
3476 y Fp(c)e Fq(is)g(equal)g(to)g(0)p Fp(:)p Fq(4714)19 |
635770 |
< |
b Fa(\002)e Fp(a)p Fq(,)25 b(and)h(a)g(t)n(ypical)f(v)l(alue)h(for)g |
635771 |
< |
Fp(a)g Fq(is)g(8.25)1764 3463 y(\027)1764 3476 y(A.)-150 |
635772 |
< |
3756 y Ft(could)31 b(b)r(e)h(obtained.)49 b(Figure)31 |
635773 |
< |
b(13)f(sho)n(ws)h(the)h(rep)r(eating)f(crys-)-150 3852 |
635774 |
< |
y(tal)37 b(structure)f(of)h(a)g(t)n(ypical)g(crystal)e(at)i(5)g(K.)g |
635775 |
< |
(The)g(unit)g(cell)-150 3947 y(con)n(tains)28 b(eigh)n(t)g(molecules,)g |
635776 |
< |
(and)g(\014gure)g(14)g(sho)n(ws)f(a)h(unit)h(cell)-150 |
635777 |
< |
4043 y(built)35 b(from)e(the)h(w)n(ater)f(particle)h(cen)n(ter)f(of)h |
635778 |
< |
(masses)f(that)h(can)-150 4138 y(b)r(e)i(used)f(to)g(construct)g(a)g |
635779 |
< |
(rep)r(eating)f(lattice,)j(similar)e(to)g(\014g-)-150 |
635780 |
< |
4234 y(ure)28 b(13.)38 b(Eac)n(h)27 b(molecule)h(is)h(h)n(ydrogen)d(b)r |
635781 |
< |
(onded)j(to)f(four)g(other)-150 4329 y(w)n(ater)c(molecules;)h(ho)n(w)n |
635782 |
< |
(ev)n(er,)e(the)i(h)n(ydrogen)e(b)r(onds)i(are)e(\015exed)-150 |
635783 |
< |
4425 y(rather)31 b(than)h(p)r(erfectly)g(straigh)n(t.)49 |
635784 |
< |
b(This)32 b(results)g(in)g(a)g(sk)n(ew)n(ed)-150 4520 |
635785 |
< |
y(tetrahedral)c(geometry)g(ab)r(out)h(the)h(cen)n(tral)e(molecule.)42 |
635786 |
< |
b(Lo)r(ok-)-150 4615 y(ing)36 b(bac)n(k)f(at)h(\014gure)g(8,)i(it)e(is) |
635787 |
< |
h(easy)e(to)h(see)g(ho)n(w)f(these)h(\015exed)-150 4711 |
635788 |
< |
y(h)n(ydrogen)20 b(b)r(onds)i(are)f(allo)n(w)n(ed)f(in)i(that)g(the)g |
635789 |
< |
(attractiv)n(e)f(regions)-150 4806 y(are)30 b(conical)f(in)i(shap)r(e,) |
635790 |
< |
g(with)g(the)g(greatest)f(attraction)f(in)i(the)-150 |
635791 |
< |
4902 y(cen)n(tral)e(region.)44 b(Though)30 b(not)g(ideal,)h(these)g |
635792 |
< |
(\015exed)f(h)n(ydrogen)-150 4997 y(b)r(onds)e(are)f(fa)n(v)n(orable)f |
635793 |
< |
(enough)h(to)h(stabilize)g(an)g(en)n(tire)g(crystal)-150 |
635794 |
< |
5093 y(generated)22 b(around)h(them.)36 b(In)24 b(fact,)h(the)f(imp)r |
635795 |
< |
(erfect)g(ice)f(0)h(crys-)-150 5188 y(tals)e(w)n(ere)g(so)f(stable)h |
635796 |
< |
(that)h(they)g(melted)g(at)f(greater)f(than)h(ro)r(om)-150 |
635797 |
< |
5284 y(temp)r(erature.)-67 5379 y(The)29 b(initial)g(sim)n(ulations)e |
635734 |
< |
(indicated)i(that)g(ice)f(0)h(is)f(the)h(pre-)2042 -83 |
635735 |
< |
y(ferred)36 b(ice)h(structure)g(for)g(at)g(least)g(SSD/E.)g(T)-7 |
635736 |
< |
b(o)36 b(v)n(erify)h(this,)2042 12 y(a)g(comparison)f(w)n(as)g(made)i |
635737 |
< |
(b)r(et)n(w)n(een)f(near)g(ideal)g(crystals)f(of)2042 |
635738 |
< |
108 y(ice)24 b Fi(I)2199 120 y Fh(h)2242 108 y Ft(,)h(ice)f |
635739 |
< |
Fi(I)2447 120 y Fh(c)2481 108 y Ft(,)h(and)e(ice)h(0)g(at)f(constan)n |
635740 |
< |
(t)h(pressure)e(with)i(SSD/E,)2042 203 y(SSD/RF,)f(and)g(SSD.)g(Near)f |
635741 |
< |
(ideal)g(v)n(ersions)f(of)i(the)g(three)f(t)n(yp)r(es)2042 |
635742 |
< |
299 y(of)32 b(crystals)e(w)n(ere)h(co)r(oled)h(to)64 |
635743 |
< |
b(1)31 b(K,)h(and)g(the)g(p)r(oten)n(tial)g(ener-)2042 |
635744 |
< |
394 y(gies)25 b(of)g(eac)n(h)g(w)n(ere)f(compared)g(using)h(all)h |
635745 |
< |
(three)f(w)n(ater)f(mo)r(dels.)2042 490 y(With)c(ev)n(ery)f(w)n(ater)g |
635746 |
< |
(mo)r(del,)i(ice)f(0)f(turned)h(out)g(to)g(ha)n(v)n(e)e(the)i(lo)n(w-) |
635747 |
< |
2042 585 y(est)31 b(p)r(oten)n(tial)g(energy:)44 b(5\045)31 |
635748 |
< |
b(lo)n(w)n(er)e(than)j Fi(I)3431 597 y Fh(h)3506 585 |
635749 |
< |
y Ft(with)g(SSD,)g(6.5\045)2042 681 y(lo)n(w)n(er)27 |
635750 |
< |
b(with)h(SSD/E,)h(and)f(7.5\045)f(lo)n(w)n(er)g(with)i(SSD/RF.)g(In)f |
635751 |
< |
(all)2042 776 y(three)35 b(of)g(these)h(w)n(ater)e(mo)r(dels,)k(ice)d |
635752 |
< |
Fi(I)3302 788 y Fh(c)3372 776 y Ft(w)n(as)g(observ)n(ed)e(to)j(b)r(e) |
635753 |
< |
2042 872 y(2\045)23 b(less)g(stable)h(than)g(ice)f Fi(I)2908 |
635754 |
< |
884 y Fh(h)2952 872 y Ft(.)36 b(In)23 b(addition)h(to)g(ha)n(ving)e |
635755 |
< |
(the)i(lo)n(w-)2042 967 y(est)j(p)r(oten)n(tial)h(energy)-7 |
635756 |
< |
b(,)26 b(ice)i(0)f(w)n(as)g(the)h(most)f(expanded)g(of)h(the)2042 |
635757 |
< |
1063 y(three)i(ice)h(crystals,)60 b(5\045)31 b(less)f(dense)g(than)h |
635758 |
< |
(ice)g Fi(I)3633 1075 y Fh(h)3707 1063 y Ft(with)g(all)f(of)2042 |
635759 |
< |
1158 y(the)h(w)n(ater)f(mo)r(dels.)47 b(In)31 b(all)g(three)g(w)n(ater) |
635760 |
< |
f(mo)r(dels,)i(ice)f Fi(I)3887 1170 y Fh(c)3952 1158 |
635761 |
< |
y Ft(w)n(as)2042 1254 y(observ)n(ed)26 b(to)h(b)r(e)56 |
635762 |
< |
b(2\045)27 b(more)g(dense)h(than)f(ice)h Fi(I)3553 1266 |
635763 |
< |
y Fh(h)3596 1254 y Ft(.)2125 1349 y(In)c(addition)g(to)g(the)h(lo)n(w)e |
635764 |
< |
(temp)r(erature)h(comparisons,)f(melt-)2042 1445 y(ing)38 |
635765 |
< |
b(sequences)g(w)n(ere)f(p)r(erformed)i(with)g(ice)f(0)g(as)g(the)h |
635766 |
< |
(initial)2042 1540 y(con\014guration)19 b(using)h(SSD/E,)h(SSD/RF,)g |
635767 |
< |
(and)g(SSD)g(b)r(oth)h(with)2042 1636 y(and)k(without)h(a)f(reaction)f |
635768 |
< |
(\014eld.)36 b(The)27 b(melting)f(transitions)g(for)2042 |
635769 |
< |
1731 y(b)r(oth)20 b(SSD/E)g(and)f(SSD)i(without)f(a)g(reaction)e |
635770 |
< |
(\014eld)j(o)r(ccurred)d(at)2042 1826 y(temp)r(erature)29 |
635771 |
< |
b(in)g(excess)g(of)g(375)f(K.)h(SSD/RF)h(and)g(SSD)g(with)2042 |
635772 |
< |
1922 y(a)c(reaction)f(\014eld)i(had)f(more)g(reasonable)e(melting)j |
635773 |
< |
(transitions,)2042 2017 y(do)n(wn)h(near)f(325)g(K.)h(These)g(melting)h |
635774 |
< |
(p)r(oin)n(t)g(observ)-5 b(ations)26 b(em-)2042 2113 |
635767 |
> |
@endspecial 2042 1301 a Fr(FIG.)c(14:)39 b(Simple)27 |
635768 |
> |
b(unit)h(cell)g(for)h(constructing)f(ice)h(0.)41 b(In)27 |
635769 |
> |
b(this)h(cell,)2042 1389 y Fq(c)e Fr(is)g(equal)g(to)f(0)p |
635770 |
> |
Fq(:)p Fr(4714)20 b Fa(\002)d Fq(a)p Fr(,)25 b(and)h(a)g(t)n(ypical)f |
635771 |
> |
(v)l(alue)h(for)g Fq(a)f Fr(is)i(8.25)3956 1376 y(\027)3956 |
635772 |
> |
1389 y(A.)2042 1669 y Fu(lo)n(w)n(er)g(with)h(SSD/E,)h(and)f(7.5\045)f |
635773 |
> |
(lo)n(w)n(er)g(with)i(SSD/RF.)g(In)f(all)2042 1764 y(three)35 |
635774 |
> |
b(of)g(these)h(w)n(ater)e(mo)r(dels,)k(ice)d Fj(I)3302 |
635775 |
> |
1776 y Fi(c)3372 1764 y Fu(w)n(as)g(observ)n(ed)e(to)j(b)r(e)2042 |
635776 |
> |
1860 y(2\045)23 b(less)g(stable)h(than)g(ice)f Fj(I)2908 |
635777 |
> |
1872 y Fi(h)2952 1860 y Fu(.)36 b(In)23 b(addition)h(to)g(ha)n(ving)e |
635778 |
> |
(the)i(lo)n(w-)2042 1955 y(est)j(p)r(oten)n(tial)h(energy)-7 |
635779 |
> |
b(,)26 b(ice)i(0)f(w)n(as)g(the)h(most)f(expanded)g(of)h(the)2042 |
635780 |
> |
2051 y(three)i(ice)h(crystals,)60 b(5\045)31 b(less)f(dense)g(than)h |
635781 |
> |
(ice)g Fj(I)3633 2063 y Fi(h)3707 2051 y Fu(with)g(all)f(of)2042 |
635782 |
> |
2146 y(the)h(w)n(ater)f(mo)r(dels.)47 b(In)31 b(all)g(three)g(w)n(ater) |
635783 |
> |
f(mo)r(dels,)i(ice)f Fj(I)3887 2158 y Fi(c)3952 2146 |
635784 |
> |
y Fu(w)n(as)2042 2242 y(observ)n(ed)26 b(to)h(b)r(e)56 |
635785 |
> |
b(2\045)27 b(more)g(dense)h(than)f(ice)h Fj(I)3553 2254 |
635786 |
> |
y Fi(h)3596 2242 y Fu(.)2125 2337 y(In)c(addition)g(to)g(the)h(lo)n(w)e |
635787 |
> |
(temp)r(erature)h(comparisons,)f(melt-)2042 2433 y(ing)38 |
635788 |
> |
b(sequences)g(w)n(ere)f(p)r(erformed)i(with)g(ice)f(0)g(as)g(the)h |
635789 |
> |
(initial)2042 2528 y(con\014guration)19 b(using)h(SSD/E,)h(SSD/RF,)g |
635790 |
> |
(and)g(SSD)g(b)r(oth)h(with)2042 2624 y(and)k(without)h(a)f(reaction)f |
635791 |
> |
(\014eld.)36 b(The)27 b(melting)f(transitions)g(for)2042 |
635792 |
> |
2719 y(b)r(oth)20 b(SSD/E)g(and)f(SSD)i(without)f(a)g(reaction)e |
635793 |
> |
(\014eld)j(o)r(ccurred)d(at)2042 2814 y(temp)r(erature)29 |
635794 |
> |
b(in)g(excess)g(of)g(375)f(K.)h(SSD/RF)h(and)g(SSD)g(with)2042 |
635795 |
> |
2910 y(a)c(reaction)f(\014eld)i(had)f(more)g(reasonable)e(melting)j |
635796 |
> |
(transitions,)2042 3005 y(do)n(wn)h(near)f(325)g(K.)h(These)g(melting)h |
635797 |
> |
(p)r(oin)n(t)g(observ)-5 b(ations)26 b(em-)2042 3101 |
635798 |
|
y(phasize)34 b(ho)n(w)h(preferred)f(this)h(crystal)f(structure)h(is)g |
635799 |
< |
(o)n(v)n(er)e(the)2042 2208 y(most)27 b(common)h(t)n(yp)r(es)f(of)h |
635799 |
> |
(o)n(v)n(er)e(the)2042 3196 y(most)27 b(common)h(t)n(yp)r(es)f(of)h |
635800 |
|
(ice)g(when)g(using)f(these)h(single)f(p)r(oin)n(t)2042 |
635801 |
< |
2304 y(w)n(ater)f(mo)r(dels.)2125 2399 y(Recognizing)c(that)i(the)h(ab) |
635801 |
> |
3292 y(w)n(ater)f(mo)r(dels.)2125 3387 y(Recognizing)c(that)i(the)h(ab) |
635802 |
|
r(o)n(v)n(e)d(tests)i(sho)n(w)f(ice)h(0)f(to)h(b)r(e)g(b)r(oth)2042 |
635803 |
< |
2495 y(the)32 b(most)f(stable)h(and)f(lo)n(w)n(est)g(densit)n(y)g |
635804 |
< |
(crystal)g(structure)g(for)2042 2590 y(these)26 b(single)g(p)r(oin)n(t) |
635803 |
> |
3483 y(the)32 b(most)f(stable)h(and)f(lo)n(w)n(est)g(densit)n(y)g |
635804 |
> |
(crystal)g(structure)g(for)2042 3578 y(these)26 b(single)g(p)r(oin)n(t) |
635805 |
|
h(w)n(ater)f(mo)r(dels,)h(it)g(is)f(in)n(teresting)g(to)g(sp)r(ec-)2042 |
635806 |
< |
2686 y(ulate)c(on)g(the)g(fa)n(v)n(orabilit)n(y)e(of)i(this)h(crystal)e |
635807 |
< |
(structure)g(with)i(the)2042 2781 y(di\013eren)n(t)33 |
635806 |
> |
3674 y(ulate)c(on)g(the)g(fa)n(v)n(orabilit)n(y)e(of)i(this)h(crystal)e |
635807 |
> |
(structure)g(with)i(the)2042 3769 y(di\013eren)n(t)33 |
635808 |
|
b(c)n(harge)e(based)i(mo)r(dels.)53 b(As)33 b(a)f(quic)n(k)h(test,)i |
635809 |
< |
(these)e(3)2042 2877 y(crystal)28 b(t)n(yp)r(es)h(w)n(ere)f(con)n(v)n |
635809 |
> |
(these)e(3)2042 3865 y(crystal)28 b(t)n(yp)r(es)h(w)n(ere)f(con)n(v)n |
635810 |
|
(erted)f(from)i(SSD)h(t)n(yp)r(e)f(particles)f(to)2042 |
635811 |
< |
2972 y(TIP3P)h(w)n(aters)h(and)h(read)f(in)n(to)h(CHARMM.)3527 |
635812 |
< |
2942 y Fm(29)3629 2972 y Ft(Iden)n(tical)f(en-)2042 3068 |
635811 |
> |
3960 y(TIP3P)h(w)n(aters)h(and)h(read)f(in)n(to)h(CHARMM.)3527 |
635812 |
> |
3930 y Fn(30)3629 3960 y Fu(Iden)n(tical)f(en-)2042 4056 |
635813 |
|
y(ergy)f(minimizations)i(w)n(ere)e(p)r(erformed)i(on)f(all)g(of)h |
635814 |
< |
(these)f(crys-)2042 3163 y(tals)36 b(to)g(compare)e(the)j(system)f |
635815 |
< |
(energies.)61 b(Again,)38 b(ice)e(0)f(w)n(as)2042 3259 |
635814 |
> |
(these)f(crys-)2042 4151 y(tals)36 b(to)g(compare)e(the)j(system)f |
635815 |
> |
(energies.)61 b(Again,)38 b(ice)e(0)f(w)n(as)2042 4247 |
635816 |
|
y(observ)n(ed)23 b(to)i(ha)n(v)n(e)f(the)h(lo)n(w)n(est)f(total)h |
635817 |
< |
(system)g(energy)-7 b(.)35 b(The)25 b(to-)2042 3354 y(tal)c(energy)e |
635817 |
> |
(system)g(energy)-7 b(.)35 b(The)25 b(to-)2042 4342 y(tal)c(energy)e |
635818 |
|
(of)i(ice)g(0)f(w)n(as)41 b(2\045)21 b(lo)n(w)n(er)e(than)i(ice)g |
635819 |
< |
Fi(I)3543 3366 y Fh(h)3586 3354 y Ft(,)h(whic)n(h)f(w)n(as)f(in)2042 |
635820 |
< |
3450 y(turn)50 b(3\045)25 b(lo)n(w)n(er)e(than)i(ice)g |
635821 |
< |
Fi(I)2948 3462 y Fh(c)2983 3450 y Ft(.)36 b(F)-7 b(rom)24 |
635822 |
< |
b(these)h(initial)h(results,)f(w)n(e)2042 3545 y(w)n(ould)g(not)h(b)r |
635819 |
> |
Fj(I)3543 4354 y Fi(h)3586 4342 y Fu(,)h(whic)n(h)f(w)n(as)f(in)2042 |
635820 |
> |
4438 y(turn)50 b(3\045)25 b(lo)n(w)n(er)e(than)i(ice)g |
635821 |
> |
Fj(I)2948 4450 y Fi(c)2983 4438 y Fu(.)36 b(F)-7 b(rom)24 |
635822 |
> |
b(these)h(initial)h(results,)f(w)n(e)2042 4533 y(w)n(ould)g(not)h(b)r |
635823 |
|
(e)g(surprised)e(if)i(results)f(from)h(the)g(other)f(common)2042 |
635824 |
< |
3641 y(w)n(ater)35 b(mo)r(dels)i(sho)n(w)e(ice)i(0)f(to)g(b)r(e)h(the)g |
635825 |
< |
(lo)n(w)n(est)e(energy)g(crys-)2042 3736 y(tal)26 b(structure.)36 |
635824 |
> |
4628 y(w)n(ater)35 b(mo)r(dels)i(sho)n(w)e(ice)i(0)f(to)g(b)r(e)h(the)g |
635825 |
> |
(lo)n(w)n(est)e(energy)g(crys-)2042 4724 y(tal)26 b(structure.)36 |
635826 |
|
b(A)27 b(con)n(tin)n(uation)f(on)g(w)n(ork)f(studing)h(ice)h(0)f(with) |
635827 |
< |
2042 3831 y(m)n(ultip)r(oin)n(t)35 b(w)n(ater)f(mo)r(dels)h(will)g(b)r |
635828 |
< |
(e)g(published)g(in)g(a)g(coming)2042 3927 y(article.)2631 |
635829 |
< |
4203 y Fn(IV.)88 b(CONCLUSIONS)2125 4417 y Ft(The)49 |
635807 |
< |
b(densit)n(y)g(maxim)n(um)f(and)h(temp)r(erature)g(dep)r(enden)n(t)2042 |
635808 |
< |
4512 y(transp)r(ort)25 b(for)h(the)g(SSD)h(w)n(ater)e(mo)r(del,)i(b)r |
635809 |
< |
(oth)f(with)h(and)f(with-)2042 4608 y(out)j(the)g(use)g(of)g(reaction)e |
635810 |
< |
(\014eld,)j(w)n(ere)e(studied)h(via)g(a)f(series)g(of)2042 |
635811 |
< |
4703 y(NPT)h(and)g(NVE)g(sim)n(ulations.)41 b(The)29 |
635812 |
< |
b(constan)n(t)g(pressure)e(sim-)2042 4799 y(ulations)34 |
635813 |
< |
b(of)h(the)h(melting)f(of)g(b)r(oth)g Fi(I)3264 4811 |
635814 |
< |
y Fh(h)3343 4799 y Ft(and)g Fi(I)3548 4811 y Fh(c)3617 |
635815 |
< |
4799 y Ft(ice)g(sho)n(w)n(ed)f(a)2042 4894 y(densit)n(y)c(maxim)n(um)f |
635816 |
< |
(near)h(260)e(K.)i(In)g(most)g(cases,)g(the)g(calcu-)2042 |
635817 |
< |
4990 y(lated)25 b(densities)f(w)n(ere)g(signi\014can)n(tly)g(lo)n(w)n |
635818 |
< |
(er)f(than)i(the)g(densities)2042 5085 y(calculated)k(in)h(sim)n |
635819 |
< |
(ulations)f(of)h(other)f(w)n(ater)g(mo)r(dels.)44 b(Analy-)2042 |
635820 |
< |
5180 y(sis)24 b(of)g(particle)f(di\013usion)i(sho)n(w)n(ed)e(SSD)i(to)f |
635821 |
< |
(capture)g(the)g(trans-)2042 5276 y(p)r(ort)d(prop)r(erties)f(of)i(exp) |
635822 |
< |
r(erimen)n(tal)f(v)n(ery)f(w)n(ell)h(in)h(b)r(oth)g(the)f(nor-)2042 |
635823 |
< |
5371 y(mal)27 b(and)h(sup)r(er-co)r(oled)e(liquid)i(regimes.)37 |
635824 |
< |
b(In)28 b(order)e(to)i(correct)p eop |
635827 |
> |
2042 4819 y(m)n(ultip)r(oin)n(t)35 b(w)n(ater)f(mo)r(dels)h(will)g(b)r |
635828 |
> |
(e)g(published)g(in)g(a)g(coming)2042 4915 y(article.)p |
635829 |
> |
eop |
635830 |
|
%%Page: 11 11 |
635831 |
< |
11 10 bop 4001 -299 a Ft(11)-150 -83 y(the)36 b(densit)n(y)f(b)r(eha)n |
635832 |
< |
(vior,)h(SSD)f(w)n(as)g(reparameterized)e(for)i(use)-150 |
635833 |
< |
12 y(b)r(oth)g(with)g(and)g(without)g(a)f(long-range)e(in)n(teraction)h |
635834 |
< |
(correc-)-150 108 y(tion,)39 b(SSD/RF)e(and)f(SSD/E)h(resp)r(ectiv)n |
635835 |
< |
(ely)-7 b(.)62 b(In)37 b(addition)g(to)-150 203 y(correcting)32 |
635836 |
< |
b(the)i(abnormally)e(lo)n(w)h(densities,)i(these)e(new)h(v)n(er-)-150 |
635837 |
< |
299 y(sions)28 b(w)n(ere)f(sho)n(w)h(to)g(main)n(tain)g(or)g(impro)n(v) |
635838 |
< |
n(e)f(up)r(on)i(the)f(trans-)-150 394 y(p)r(ort)f(and)f(structural)h |
635839 |
< |
(features)f(of)h(the)g(original)e(w)n(ater)h(mo)r(del,)-150 |
635840 |
< |
490 y(all)19 b(while)h(main)n(taining)e(the)i(fast)f(p)r(erformance)f |
635841 |
< |
(of)i(the)f(SSD)i(w)n(a-)-150 585 y(ter)30 b(mo)r(del.)46 |
635842 |
< |
b(This)30 b(w)n(ork)f(sho)n(ws)g(these)i(simple)f(w)n(ater)f(mo)r |
635843 |
< |
(dels,)-150 681 y(and)36 b(in)g(particular)f(SSD/E)g(and)h(SSD/RF,)h |
635844 |
< |
(to)e(b)r(e)i(excellen)n(t)-150 776 y(c)n(hoices)31 b(to)g(represen)n |
635845 |
< |
(t)g(explicit)h(w)n(ater)e(in)i(future)g(sim)n(ulations)-150 |
635846 |
< |
872 y(of)c(bio)r(c)n(hemical)f(systems.)286 1148 y Fn(V.)87 |
635847 |
< |
b(A)n(CKNO)n(WLEDGMENTS)-67 1361 y Ft(The)29 b(authors)f(w)n(ould)g |
635848 |
< |
(lik)n(e)g(to)h(thank)g(the)g(National)f(Science)-150 |
635849 |
< |
1457 y(F)-7 b(oundation)21 b(for)f(funding)h(under)g(gran)n(t)e |
635850 |
< |
(CHE-0134881.)31 b(Com-)-150 1552 y(putation)19 b(time)h(w)n(as)e(pro)n |
635851 |
< |
(vided)g(b)n(y)g(the)i(Notre)e(Dame)h(Bunc)n(h-of-)-150 |
635852 |
< |
1648 y(Bo)n(xes)29 b(\(B.o.B\))i(computer)g(cluster)f(under)h(NSF)g |
635853 |
< |
(gran)n(t)f(DMR)-150 1743 y(00)d(79647.)570 2020 y Fn(REFERENCES)-117 |
635854 |
< |
2203 y Fm(1)-46 2233 y Ft(W.)39 b(L.)g(Jorgensen,)h(J.)f |
635855 |
< |
(Chandrasekhar,)h(J.)f(D.)g(Madura,)-46 2329 y(R.)c(W.)h(Imp)r(ey)-7 |
635856 |
< |
b(,)38 b(and)d(M.)g(L.)h(Klein,)h(J.)e(Chem.)g(Ph)n(ys.)g |
635857 |
< |
Fg(79)p Ft(,)-46 2424 y(926)26 b(\(1983\).)-117 2489 |
635858 |
< |
y Fm(2)-46 2520 y Ft(H.)62 b(J.)f(C.)h(Berendsen,)69 |
635831 |
> |
11 10 bop 4001 -299 a Fu(11)439 -83 y Fo(IV.)88 b(CONCLUSIONS)-67 |
635832 |
> |
131 y Fu(The)49 b(densit)n(y)g(maxim)n(um)f(and)h(temp)r(erature)g(dep) |
635833 |
> |
r(enden)n(t)-150 226 y(transp)r(ort)25 b(for)h(the)g(SSD)h(w)n(ater)e |
635834 |
> |
(mo)r(del,)i(b)r(oth)g(with)f(and)g(with-)-150 322 y(out)j(the)g(use)g |
635835 |
> |
(of)g(reaction)f(\014eld,)h(w)n(ere)f(studied)i(via)e(a)h(series)e(of) |
635836 |
> |
-150 417 y(NPT)i(and)g(NVE)g(sim)n(ulations.)41 b(The)29 |
635837 |
> |
b(constan)n(t)g(pressure)f(sim-)-150 512 y(ulations)34 |
635838 |
> |
b(of)h(the)h(melting)f(of)g(b)r(oth)g Fj(I)1072 524 y |
635839 |
> |
Fi(h)1151 512 y Fu(and)g Fj(I)1356 524 y Fi(c)1425 512 |
635840 |
> |
y Fu(ice)g(sho)n(w)n(ed)f(a)-150 608 y(densit)n(y)c(maxim)n(um)g(near)f |
635841 |
> |
(260)f(K.)i(In)g(most)g(cases,)g(the)g(calcu-)-150 703 |
635842 |
> |
y(lated)25 b(densities)g(w)n(ere)e(signi\014can)n(tly)h(lo)n(w)n(er)f |
635843 |
> |
(than)i(the)g(densities)-150 799 y(calculated)k(in)h(sim)n(ulations)f |
635844 |
> |
(of)h(other)g(w)n(ater)e(mo)r(dels.)44 b(Analy-)-150 |
635845 |
> |
894 y(sis)24 b(of)g(particle)g(di\013usion)g(sho)n(w)n(ed)f(SSD)i(to)f |
635846 |
> |
(capture)g(the)g(trans-)-150 990 y(p)r(ort)d(prop)r(erties)g(of)g(exp)r |
635847 |
> |
(erimen)n(tal)g(v)n(ery)f(w)n(ell)h(in)h(b)r(oth)g(the)g(nor-)-150 |
635848 |
> |
1085 y(mal)28 b(and)f(sup)r(er-co)r(oled)g(liquid)h(regimes.)36 |
635849 |
> |
b(In)28 b(order)e(to)i(correct)-150 1181 y(the)36 b(densit)n(y)f(b)r |
635850 |
> |
(eha)n(vior,)h(SSD)f(w)n(as)g(reparameterized)e(for)i(use)-150 |
635851 |
> |
1276 y(b)r(oth)g(with)g(and)g(without)g(a)f(long-range)e(in)n |
635852 |
> |
(teraction)h(correc-)-150 1372 y(tion,)39 b(SSD/RF)e(and)f(SSD/E)h |
635853 |
> |
(resp)r(ectiv)n(ely)-7 b(.)62 b(In)37 b(addition)g(to)-150 |
635854 |
> |
1467 y(correcting)32 b(the)i(abnormally)e(lo)n(w)h(densities,)i(these)e |
635855 |
> |
(new)h(v)n(er-)-150 1563 y(sions)28 b(w)n(ere)f(sho)n(w)h(to)g(main)n |
635856 |
> |
(tain)g(or)g(impro)n(v)n(e)f(up)r(on)i(the)f(trans-)-150 |
635857 |
> |
1658 y(p)r(ort)f(and)f(structural)h(features)f(of)h(the)g(original)e(w) |
635858 |
> |
n(ater)h(mo)r(del,)-150 1754 y(all)19 b(while)h(main)n(taining)e(the)i |
635859 |
> |
(fast)f(p)r(erformance)f(of)i(the)f(SSD)i(w)n(a-)-150 |
635860 |
> |
1849 y(ter)30 b(mo)r(del.)46 b(This)30 b(w)n(ork)f(sho)n(ws)g(these)i |
635861 |
> |
(simple)f(w)n(ater)f(mo)r(dels,)-150 1945 y(and)36 b(in)g(particular)f |
635862 |
> |
(SSD/E)g(and)h(SSD/RF,)h(to)e(b)r(e)i(excellen)n(t)-150 |
635863 |
> |
2040 y(c)n(hoices)31 b(to)g(represen)n(t)g(explicit)h(w)n(ater)e(in)i |
635864 |
> |
(future)g(sim)n(ulations)-150 2136 y(of)c(bio)r(c)n(hemical)f(systems.) |
635865 |
> |
286 2412 y Fo(V.)87 b(A)n(CKNO)n(WLEDGMENTS)-67 2625 |
635866 |
> |
y Fu(The)29 b(authors)f(w)n(ould)g(lik)n(e)g(to)h(thank)g(the)g |
635867 |
> |
(National)f(Science)-150 2721 y(F)-7 b(oundation)21 b(for)f(funding)h |
635868 |
> |
(under)g(gran)n(t)e(CHE-0134881.)31 b(Com-)-150 2816 |
635869 |
> |
y(putation)19 b(time)h(w)n(as)e(pro)n(vided)g(b)n(y)g(the)i(Notre)e |
635870 |
> |
(Dame)h(Bunc)n(h-of-)-150 2912 y(Bo)n(xes)29 b(\(B.o.B\))i(computer)g |
635871 |
> |
(cluster)f(under)h(NSF)g(gran)n(t)f(DMR)-150 3007 y(00)d(79647.)570 |
635872 |
> |
3283 y Fo(REFERENCES)-117 3467 y Fn(1)-46 3497 y Fu(W.)39 |
635873 |
> |
b(L.)g(Jorgensen,)h(J.)f(Chandrasekhar,)h(J.)f(D.)g(Madura,)-46 |
635874 |
> |
3592 y(R.)c(W.)h(Imp)r(ey)-7 b(,)38 b(and)d(M.)g(L.)h(Klein,)h(J.)e |
635875 |
> |
(Chem.)g(Ph)n(ys.)g Fh(79)p Fu(,)-46 3688 y(926)26 b(\(1983\).)-117 |
635876 |
> |
3753 y Fn(2)-46 3783 y Fu(H.)62 b(J.)f(C.)h(Berendsen,)69 |
635877 |
|
b(J.)62 b(R.)g(Grigera,)68 b(and)62 b(T.)g(P)-7 b(.)-46 |
635878 |
< |
2615 y(Straatsma,)26 b(J.)h(Ph)n(ys.)g(Chem.)h Fg(91)p |
635879 |
< |
Ft(,)f(6269)f(\(1987\).)-117 2680 y Fm(3)-46 2710 y Ft(M.)c(W.)h |
635878 |
> |
3879 y(Straatsma,)26 b(J.)h(Ph)n(ys.)g(Chem.)h Fh(91)p |
635879 |
> |
Fu(,)f(6269)f(\(1987\).)-117 3944 y Fn(3)-46 3974 y Fu(M.)c(W.)h |
635880 |
|
(Mahoney)e(and)h(W.)g(L.)h(Jorgensen,)e(J.)h(Chem.)g(Ph)n(ys.)-46 |
635881 |
< |
2806 y Fg(112)p Ft(\(20\),)k(8910)g(\(2000\).)-117 2871 |
635882 |
< |
y Fm(4)-46 2901 y Ft(M.)c(W.)h(Mahoney)e(and)h(W.)g(L.)h(Jorgensen,)e |
635883 |
< |
(J.)h(Chem.)g(Ph)n(ys.)-46 2997 y Fg(114)p Ft(\(1\),)27 |
635884 |
< |
b(363)f(\(2001\).)-117 3062 y Fm(5)-46 3092 y Ft(Y.)19 |
635881 |
> |
4070 y Fh(112)p Fu(\(20\),)k(8910)g(\(2000\).)-117 4135 |
635882 |
> |
y Fn(4)-46 4165 y Fu(M.)c(W.)h(Mahoney)e(and)h(W.)g(L.)h(Jorgensen,)e |
635883 |
> |
(J.)h(Chem.)g(Ph)n(ys.)-46 4261 y Fh(114)p Fu(\(1\),)27 |
635884 |
> |
b(363)f(\(2001\).)-117 4326 y Fn(5)-46 4356 y Fu(Y.)19 |
635885 |
|
b(Liu)g(and)g(T.)g(Ic)n(hiy)n(e,)h(J.)e(Ph)n(ys.)g(Chem.)i |
635886 |
< |
Fg(100)p Ft(,)g(2723)d(\(1996\).)-117 3158 y Fm(6)-46 |
635887 |
< |
3188 y Ft(D.)36 b(Bratk)n(o,)h(L.)f(Blum,)j(and)d(A.)h(Luzar,)h(J.)e |
635888 |
< |
(Chem.)g(Ph)n(ys.)-46 3283 y Fg(83)p Ft(\(12\),)26 b(6367)g(\(1985\).) |
635889 |
< |
-117 3349 y Fm(7)-46 3379 y Ft(L.)32 b(Blum,)h(F.)f(V)-7 |
635890 |
< |
b(ericat,)33 b(and)f(D.)h(Bratk)n(o,)e(J.)h(Chem.)g(Ph)n(ys.)-46 |
635891 |
< |
3474 y Fg(102)p Ft(\(3\),)27 b(1461)e(\(1995\).)-117 |
635892 |
< |
3540 y Fm(8)-46 3570 y Ft(A.)39 b(Chandra)f(and)g(T.)h(Ic)n(hiy)n(e,)i |
635893 |
< |
(J.)e(Chem.)g(Ph)n(ys.)f Fg(111)p Ft(\(6\),)-46 3665 |
635894 |
< |
y(2701)25 b(\(1999\).)-117 3731 y Fm(9)-46 3761 y Ft(Y.)41 |
635895 |
< |
b(Liu)g(and)g(T.)h(Ic)n(hiy)n(e,)i(Chem.)d(Ph)n(ys.)f(Lett.)i |
635896 |
< |
Fg(256)p Ft(,)i(334)-46 3856 y(\(1996\).)2042 -113 y |
635897 |
< |
Fm(10)2145 -83 y Ft(M.)25 b(P)-7 b(.)24 b(Allen)h(and)g(D.)g(J.)f |
635898 |
< |
(Tildesley)-7 b(,)25 b Fl(Computer)j(Simulation)2145 |
635899 |
< |
12 y(of)d(Liquids)k Ft(\(Oxford)20 b(Univ)n(ersit)n(y)g(Press,)h(New)g |
635900 |
< |
(Y)-7 b(ork,)22 b(1987\).)2042 78 y Fm(11)2145 108 y |
635901 |
< |
Ft(D.)42 b(v)-5 b(an)41 b(der)f(Sp)r(o)r(el,)45 b(P)-7 |
635902 |
< |
b(.)41 b(J.)f(v)-5 b(an)41 b(Maaren,)i(and)e(H.)g(J.)g(C.)2145 |
635903 |
< |
203 y(Berendsen,)27 b(J.)h(Chem.)g(Ph)n(ys.)e Fg(111)p |
635904 |
< |
Ft(\(6\),)h(10220)e(\(1998\).)2042 269 y Fm(12)2145 299 |
635905 |
< |
y Ft(W.)j(G.)g(Ho)r(o)n(v)n(er,)e(Ph)n(ys.)h(Rev.)g(A)h |
635906 |
< |
Fg(31)p Ft(\(3\),)g(1695)d(\(1985\).)2042 364 y Fm(13)2145 |
635907 |
< |
394 y Ft(W.)j(G.)g(Ho)r(o)n(v)n(er,)e(Ph)n(ys.)h(Rev.)g(A)h |
635908 |
< |
Fg(34)p Ft(\(3\),)g(2499)d(\(1986\).)2042 460 y Fm(14)2145 |
635909 |
< |
490 y Ft(A.)35 b(Dullw)n(eb)r(er,)h(B.)d(Leimkuhler,)j(and)e(R.)g |
635910 |
< |
(McLac)n(hlan,)g(J.)2145 585 y(Chem.)28 b(Ph)n(ys.)f |
635911 |
< |
Fg(107)p Ft(\(15\),)f(5840)g(\(1997\).)2042 651 y Fm(15)2145 |
635912 |
< |
681 y Ft(A.)31 b(Kol,)f(B.)g(B.)g(Laird,)g(and)g(B.)g(J.)g(Leimkuhler,) |
635913 |
< |
h(J.)f(Chem.)2145 776 y(Ph)n(ys.)d Fg(107)p Ft(\(7\),)g(2580)f |
635914 |
< |
(\(1997\).)2042 842 y Fm(16)2145 872 y Ft(J.)g(D.)g(Bernal)f(and)h(R.)g |
635915 |
< |
(H.)g(F)-7 b(o)n(wler,)26 b(J.)f(Chem.)i(Ph)n(ys.)d Fg(1)p |
635916 |
< |
Ft(,)j(515)2145 967 y(\(1933\).)2042 1033 y Fm(17)2145 |
635917 |
< |
1063 y Ft(A.)20 b(Rahman)f(and)g(F.)g(H.)h(Stillinger,)h(J.)e(Chem.)g |
635918 |
< |
(Ph)n(ys.)g Fg(57)p Ft(\(9\),)2145 1158 y(4009)26 b(\(1972\).)2042 |
635919 |
< |
1224 y Fm(18)2145 1254 y Ft(W.)37 b(L.)f(Jorgensen)f(and)h(C.)g |
635920 |
< |
(Jenson,)i(J.)e(Comput.)h(Chem.)2145 1349 y Fg(19)p Ft(\(10\),)27 |
635921 |
< |
b(1179)f(\(1998\).)2042 1414 y Fm(19)2145 1445 y Ft(L.)35 |
635922 |
< |
b(A.)g(B\023)-42 b(aez)34 b(and)h(P)-7 b(.)35 b(Clancy)-7 |
635923 |
< |
b(,)36 b(J.)e(Chem.)h(Ph)n(ys.)f Fg(101)p Ft(\(11\),)2145 |
635924 |
< |
1540 y(9837)26 b(\(1994\).)2042 1605 y Fm(20)2145 1636 |
635925 |
< |
y Ft(R.)37 b(C.)g(W)-7 b(east,)39 b(ed.,)h Fl(CR)n(C)e(Handb)l(o)l(ok)h |
635926 |
< |
(of)g(Chemistry)h(and)2145 1731 y(Physics)50 b Ft(\(CR)n(C)41 |
635927 |
< |
b(Press,)j(Inc.,)h(Bo)r(ca)40 b(Raton,)k(FL,)e(1980\),)2145 |
635928 |
< |
1826 y(60th)27 b(ed.)2042 1892 y Fm(21)2145 1922 y Ft(Gillen,)33 |
635929 |
< |
b(Douglas,)f(and)f(Ho)r(c)n(h,)h(J.)g(Chem.)g(Ph)n(ys.)e |
635930 |
< |
Fg(57)p Ft(,)i(5117)2145 2017 y(\(1972\).)2042 2083 y |
635931 |
< |
Fm(22)2145 2113 y Ft(R.)c(Mills,)g(J.)f(Ph)n(ys.)g(Chem.)h |
635932 |
< |
Fg(77)p Ft(\(5\),)f(685)f(\(1973\).)2042 2178 y Fm(23)2145 |
635933 |
< |
2208 y Ft(G.)d(Hura,)g(J.)f(M.)h(Sorenson,)f(R.)g(M.)h(Glaeser,)f(and)g |
635934 |
< |
(T.)h(Head-)2145 2304 y(Gordon,)k(J.)g(Chem.)h(Ph)n(ys.)f |
635935 |
< |
Fg(113)p Ft(\(20\),)f(9140)g(\(2000\).)2042 2369 y Fm(24)2145 |
635936 |
< |
2399 y Ft(A.)h(K.)e(Sop)r(er)h(and)g(M.)g(G.)g(Phillips,)g(Chem.)h(Ph)n |
635937 |
< |
(ys.)e Fg(107)p Ft(\(1\),)2145 2495 y(47)i(\(1986\).)2042 |
635938 |
< |
2560 y Fm(25)2145 2590 y Ft(M.)h(Sprik,)g(J.)f(Chem.)h(Ph)n(ys.)e |
635939 |
< |
Fg(95)p Ft(\(9\),)i(6762)d(\(1991\).)2042 2656 y Fm(26)2145 |
635940 |
< |
2686 y Ft(A.)36 b(V.)g(Gubsk)-5 b(a)n(y)n(a)35 b(and)g(P)-7 |
635941 |
< |
b(.)35 b(G.)h(Kusalik,)h(J.)e(Chem.)h(Ph)n(ys.)2145 2781 |
635942 |
< |
y Fg(117)p Ft(\(11\),)27 b(5290)f(\(2002\).)2042 2847 |
635943 |
< |
y Fm(27)2145 2877 y Ft(Y.)e(S.)f(Bady)n(al,)g(M.)g(L.)g(Sab)r(oungi,)g |
635944 |
< |
(D.)h(L.)f(Price,)g(S.)g(D.)h(Shas-)2145 2972 y(tri,)30 |
635886 |
> |
Fh(100)p Fu(,)g(2723)d(\(1996\).)-117 4422 y Fn(6)-46 |
635887 |
> |
4452 y Fu(D.)36 b(Bratk)n(o,)h(L.)f(Blum,)j(and)d(A.)h(Luzar,)h(J.)e |
635888 |
> |
(Chem.)g(Ph)n(ys.)-46 4547 y Fh(83)p Fu(\(12\),)26 b(6367)g(\(1985\).) |
635889 |
> |
2075 -113 y Fn(7)2145 -83 y Fu(L.)32 b(Blum,)i(F.)e(V)-7 |
635890 |
> |
b(ericat,)33 b(and)f(D.)h(Bratk)n(o,)e(J.)h(Chem.)g(Ph)n(ys.)2145 |
635891 |
> |
12 y Fh(102)p Fu(\(3\),)27 b(1461)f(\(1995\).)2075 78 |
635892 |
> |
y Fn(8)2145 108 y Fu(A.)40 b(Chandra)d(and)i(T.)g(Ic)n(hiy)n(e,)i(J.)e |
635893 |
> |
(Chem.)g(Ph)n(ys.)f Fh(111)p Fu(\(6\),)2145 203 y(2701)26 |
635894 |
> |
b(\(1999\).)2075 269 y Fn(9)2145 299 y Fu(C.)46 b(Sagui)e(and)h(T.)g |
635895 |
> |
(A.)h(Darden,)j(Ann)n(u.)d(Rev.)f(Bioph)n(ys.)2145 394 |
635896 |
> |
y(Biomol.)27 b(Struct.)h Fh(28)p Fu(,)f(155)g(\(1999\).)2042 |
635897 |
> |
460 y Fn(10)2145 490 y Fu(Y.)42 b(Liu)f(and)g(T.)g(Ic)n(hiy)n(e,)j |
635898 |
> |
(Chem.)e(Ph)n(ys.)e(Lett.)i Fh(256)p Fu(,)i(334)2145 |
635899 |
> |
585 y(\(1996\).)2042 651 y Fn(11)2145 681 y Fu(M.)25 |
635900 |
> |
b(P)-7 b(.)24 b(Allen)h(and)g(D.)g(J.)f(Tildesley)-7 |
635901 |
> |
b(,)25 b Fm(Computer)j(Simulation)2145 776 y(of)d(Liquids)k |
635902 |
> |
Fu(\(Oxford)20 b(Univ)n(ersit)n(y)g(Press,)h(New)g(Y)-7 |
635903 |
> |
b(ork,)22 b(1987\).)2042 842 y Fn(12)2145 872 y Fu(D.)42 |
635904 |
> |
b(v)-5 b(an)41 b(der)f(Sp)r(o)r(el,)45 b(P)-7 b(.)41 |
635905 |
> |
b(J.)f(v)-5 b(an)41 b(Maaren,)i(and)e(H.)g(J.)g(C.)2145 |
635906 |
> |
967 y(Berendsen,)27 b(J.)h(Chem.)g(Ph)n(ys.)e Fh(111)p |
635907 |
> |
Fu(\(6\),)h(10220)e(\(1998\).)2042 1033 y Fn(13)2145 |
635908 |
> |
1063 y Fu(W.)j(G.)g(Ho)r(o)n(v)n(er,)e(Ph)n(ys.)h(Rev.)g(A)h |
635909 |
> |
Fh(31)p Fu(\(3\),)g(1695)d(\(1985\).)2042 1128 y Fn(14)2145 |
635910 |
> |
1158 y Fu(W.)j(G.)g(Ho)r(o)n(v)n(er,)e(Ph)n(ys.)h(Rev.)g(A)h |
635911 |
> |
Fh(34)p Fu(\(3\),)g(2499)d(\(1986\).)2042 1224 y Fn(15)2145 |
635912 |
> |
1254 y Fu(A.)35 b(Dullw)n(eb)r(er,)h(B.)d(Leimkuhler,)j(and)e(R.)g |
635913 |
> |
(McLac)n(hlan,)g(J.)2145 1349 y(Chem.)28 b(Ph)n(ys.)f |
635914 |
> |
Fh(107)p Fu(\(15\),)f(5840)g(\(1997\).)2042 1414 y Fn(16)2145 |
635915 |
> |
1445 y Fu(A.)31 b(Kol,)f(B.)g(B.)g(Laird,)g(and)g(B.)g(J.)g |
635916 |
> |
(Leimkuhler,)h(J.)f(Chem.)2145 1540 y(Ph)n(ys.)d Fh(107)p |
635917 |
> |
Fu(\(7\),)g(2580)f(\(1997\).)2042 1605 y Fn(17)2145 1636 |
635918 |
> |
y Fu(J.)g(D.)g(Bernal)f(and)h(R.)g(H.)g(F)-7 b(o)n(wler,)26 |
635919 |
> |
b(J.)f(Chem.)i(Ph)n(ys.)d Fh(1)p Fu(,)j(515)2145 1731 |
635920 |
> |
y(\(1933\).)2042 1796 y Fn(18)2145 1826 y Fu(A.)20 b(Rahman)f(and)g(F.) |
635921 |
> |
g(H.)h(Stillinger,)h(J.)e(Chem.)g(Ph)n(ys.)g Fh(57)p |
635922 |
> |
Fu(\(9\),)2145 1922 y(4009)26 b(\(1972\).)2042 1987 y |
635923 |
> |
Fn(19)2145 2017 y Fu(W.)37 b(L.)f(Jorgensen)f(and)h(C.)g(Jenson,)i(J.)e |
635924 |
> |
(Comput.)h(Chem.)2145 2113 y Fh(19)p Fu(\(10\),)27 b(1179)f(\(1998\).) |
635925 |
> |
2042 2178 y Fn(20)2145 2208 y Fu(L.)35 b(A.)g(B\023)-42 |
635926 |
> |
b(aez)34 b(and)h(P)-7 b(.)35 b(Clancy)-7 b(,)36 b(J.)e(Chem.)h(Ph)n |
635927 |
> |
(ys.)f Fh(101)p Fu(\(11\),)2145 2304 y(9837)26 b(\(1994\).)2042 |
635928 |
> |
2369 y Fn(21)2145 2399 y Fu(R.)37 b(C.)g(W)-7 b(east,)39 |
635929 |
> |
b(ed.,)h Fm(CR)n(C)e(Handb)l(o)l(ok)h(of)g(Chemistry)h(and)2145 |
635930 |
> |
2495 y(Physics)50 b Fu(\(CR)n(C)41 b(Press,)j(Inc.,)h(Bo)r(ca)40 |
635931 |
> |
b(Raton,)k(FL,)e(1980\),)2145 2590 y(60th)27 b(ed.)2042 |
635932 |
> |
2656 y Fn(22)2145 2686 y Fu(Gillen,)33 b(Douglas,)f(and)f(Ho)r(c)n(h,)h |
635933 |
> |
(J.)g(Chem.)g(Ph)n(ys.)e Fh(57)p Fu(,)i(5117)2145 2781 |
635934 |
> |
y(\(1972\).)2042 2847 y Fn(23)2145 2877 y Fu(R.)c(Mills,)g(J.)f(Ph)n |
635935 |
> |
(ys.)g(Chem.)h Fh(77)p Fu(\(5\),)f(685)f(\(1973\).)2042 |
635936 |
> |
2942 y Fn(24)2145 2972 y Fu(G.)d(Hura,)g(J.)f(M.)h(Sorenson,)f(R.)g(M.) |
635937 |
> |
h(Glaeser,)f(and)g(T.)h(Head-)2145 3068 y(Gordon,)k(J.)g(Chem.)h(Ph)n |
635938 |
> |
(ys.)f Fh(113)p Fu(\(20\),)f(9140)g(\(2000\).)2042 3133 |
635939 |
> |
y Fn(25)2145 3163 y Fu(A.)h(K.)e(Sop)r(er)h(and)g(M.)g(G.)g(Phillips,)g |
635940 |
> |
(Chem.)h(Ph)n(ys.)e Fh(107)p Fu(\(1\),)2145 3259 y(47)i(\(1986\).)2042 |
635941 |
> |
3324 y Fn(26)2145 3354 y Fu(M.)h(Sprik,)g(J.)f(Chem.)h(Ph)n(ys.)e |
635942 |
> |
Fh(95)p Fu(\(9\),)i(6762)d(\(1991\).)2042 3419 y Fn(27)2145 |
635943 |
> |
3450 y Fu(A.)36 b(V.)g(Gubsk)-5 b(a)n(y)n(a)35 b(and)g(P)-7 |
635944 |
> |
b(.)35 b(G.)h(Kusalik,)h(J.)e(Chem.)h(Ph)n(ys.)2145 3545 |
635945 |
> |
y Fh(117)p Fu(\(11\),)27 b(5290)f(\(2002\).)2042 3610 |
635946 |
> |
y Fn(28)2145 3641 y Fu(Y.)e(S.)f(Bady)n(al,)g(M.)g(L.)g(Sab)r(oungi,)g |
635947 |
> |
(D.)h(L.)f(Price,)g(S.)g(D.)h(Shas-)2145 3736 y(tri,)30 |
635948 |
|
b(D.)g(R.)f(Hae\013ner,)g(and)g(A.)h(K.)f(Sop)r(er,)g(J.)g(Chem.)g(Ph)n |
635949 |
< |
(ys.)2145 3068 y Fg(112)p Ft(\(21\),)e(9206)f(\(2000\).)2042 |
635950 |
< |
3133 y Fm(28)2145 3163 y Ft(J.)c(Barriol)d(and)j(A.)g(W)-7 |
635949 |
> |
(ys.)2145 3831 y Fh(112)p Fu(\(21\),)e(9206)f(\(2000\).)2042 |
635950 |
> |
3897 y Fn(29)2145 3927 y Fu(J.)c(Barriol)d(and)j(A.)g(W)-7 |
635951 |
|
b(eisb)r(ec)n(k)n(er,)22 b(Compt.)g(Rend.)g(Acad.)f(Sc.)2145 |
635952 |
< |
3259 y(P)n(aris)26 b Fg(259)p Ft(,)h(4643)f(\(1964\).)2042 |
635953 |
< |
3324 y Fm(29)2145 3354 y Ft(B.)32 b(R.)g(Bro)r(oks,)g(R.)g(E.)f |
635954 |
< |
(Bruccoleri,)h(B.)g(D.)g(Olafson,)g(D.)g(J.)2145 3450 |
635952 |
> |
4022 y(P)n(aris)26 b Fh(259)p Fu(,)h(4643)f(\(1964\).)2042 |
635953 |
> |
4088 y Fn(30)2145 4118 y Fu(B.)32 b(R.)g(Bro)r(oks,)g(R.)g(E.)f |
635954 |
> |
(Bruccoleri,)h(B.)g(D.)g(Olafson,)g(D.)g(J.)2145 4213 |
635955 |
|
y(States,)27 b(S.)f(Sw)n(aminathan,)g(and)g(M.)g(Karplus,)f(J.)h |
635956 |
< |
(Comput.)2145 3545 y(Chem.)i Fg(4)p Ft(\(2\),)g(187)e(\(1983\).)p |
635956 |
> |
(Comput.)2145 4309 y(Chem.)i Fh(4)p Fu(\(2\),)g(187)e(\(1983\).)p |
635957 |
|
eop |
635958 |
|
%%Trailer |
635959 |
|
end |