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/TeXDict 300 dict def TeXDict begin/N{def}def/B{bind def}N/S{exch}N/X{S |
| 1327 |
|
b(ennell)41 b(and)g(J.)f(Daniel)h(Gezelter)2836 458 y |
| 1328 |
|
Ft(\003)1210 592 y Fs(Dep)l(artment)h(of)e(Chemistry)h(and)g(Bio)l |
| 1329 |
|
(chemistry)1509 679 y(University)j(of)f(Notr)l(e)h(Dame)1473 |
| 1330 |
< |
767 y(Notr)l(e)g(Dame,)i(Indiana)c(46556)1460 905 y Fu(\(Dated:)c |
| 1331 |
< |
(Septem)n(b)r(er)27 b(9,)h(2003\))456 977 y Fr(NVE)i(and)f(NPT)i |
| 1330 |
> |
767 y(Notr)l(e)g(Dame,)i(Indiana)c(46556)1439 905 y Fu(\(Dated:)c |
| 1331 |
> |
(Septem)n(b)r(er)28 b(10,)e(2003\))456 977 y Fr(NVE)k(and)f(NPT)i |
| 1332 |
|
(molecular)f(dynamics)f(sim)n(ulations)i(w)n(ere)g(p)r(erformed)f(in)g |
| 1333 |
|
(order)g(to)g(in)n(v)n(estigate)h(the)379 1065 y(densit)n(y)e(maxim)n |
| 1334 |
|
(um)d(and)i(temp)r(erature)h(dep)r(enden)n(t)e(transp)r(ort)j(for)g |
| 1525 |
|
(eci\014c)f(in)n(terest)g(within)i(our)e(group.)-67 1826 |
| 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 |
| 1528 |
> |
g(parameterized)f(for)h(use)g(with)h(the)-150 2017 y(Ew)n(ald)23 |
| 1529 |
> |
b(Sum)i(tec)n(hnique)f(for)f(the)i(handling)f(of)g(long-ranged)d(in-) |
| 1530 |
> |
-150 2113 y(teractions.)34 b(When)21 b(studying)g(v)n(ery)f(large)g |
| 1531 |
> |
(systems,)i(the)f(Ew)n(ald)-150 2208 y(summation)31 b(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 |
< |
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 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 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 |
< |
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 |
< |
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 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 |
< |
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 |
| 1535 |
> |
2304 y Fu(and)-150 2399 y Fj(N)23 b Fu(log)14 b Fj(N)48 |
| 1536 |
> |
b Fu(calculation)39 b(scaling)g(orders)g(for)g Fj(N)49 |
| 1537 |
> |
b Fu(particles.)1740 2369 y Fn(9)1816 2399 y Fu(In)-150 |
| 1538 |
> |
2495 y(applying)33 b(this)h(w)n(ater)f(mo)r(del)g(in)h(these)g(t)n(yp)r |
| 1539 |
> |
(es)g(of)f(systems,)i(it)-150 2590 y(w)n(ould)23 b(b)r(e)h(useful)g(to) |
| 1540 |
> |
f(kno)n(w)g(its)g(prop)r(erties)g(and)g(b)r(eha)n(vior)f(with)-150 |
| 1541 |
> |
2686 y(the)43 b(more)f(computationally)g(e\016cien)n(t)h(reaction)e |
| 1542 |
> |
(\014eld)i(\(RF\))-150 2781 y(tec)n(hnique,)e(and)c(ev)n(en)h(with)g(a) |
| 1543 |
> |
g(cuto\013)g(that)g(lac)n(ks)f(an)n(y)g(form)-150 2877 |
| 1544 |
> |
y(of)32 b(long)f(range)f(correction.)47 b(This)32 b(study)g(addresses)e |
| 1545 |
> |
(these)i(is-)-150 2972 y(sues)26 b(b)n(y)g(lo)r(oking)g(at)g(the)h |
| 1546 |
> |
(structural)f(and)g(transp)r(ort)g(b)r(eha)n(vior)-150 |
| 1547 |
> |
3068 y(of)i(SSD)g(o)n(v)n(er)f(a)g(v)-5 b(ariet)n(y)27 |
| 1548 |
> |
b(of)h(temp)r(eratures,)f(with)i(the)f(purp)r(ose)-150 |
| 1549 |
> |
3163 y(of)39 b(utilizing)g(the)g(RF)g(correction)d(tec)n(hnique.)71 |
| 1550 |
> |
b(T)-7 b(o)n(w)n(ards)36 b(the)-150 3259 y(end,)41 b(w)n(e)d(suggest)f |
| 1551 |
> |
(alterations)f(to)i(the)h(parameters)d(that)i(re-)-150 |
| 1552 |
> |
3354 y(sult)25 b(in)g(more)e(w)n(ater-lik)n(e)g(b)r(eha)n(vior.)34 |
| 1553 |
> |
b(It)25 b(should)g(b)r(e)g(noted)f(that)-150 3450 y(in)37 |
| 1554 |
> |
b(a)f(recen)n(t)g(publication,)j(some)e(the)g(original)e(in)n(v)n |
| 1555 |
> |
(estigators)-150 3545 y(of)f(the)g(SSD)h(w)n(ater)e(mo)r(del)h(ha)n(v)n |
| 1556 |
> |
(e)e(put)j(forth)e(adjustmen)n(ts)i(to)-150 3641 y(the)30 |
| 1557 |
> |
b(original)e(SSD)j(w)n(ater)d(mo)r(del)i(to)g(address)e(abnormal)h |
| 1558 |
> |
(den-)-150 3736 y(sit)n(y)i(b)r(eha)n(vior,)h(calling)f(the)h |
| 1559 |
> |
(corrected)e(mo)r(del)i(SSD1.)1628 3706 y Fn(10)1730 |
| 1560 |
> |
3736 y Fu(This)-150 3831 y(study)39 b(will)h(consider)e(this)i(new)f |
| 1561 |
> |
(mo)r(del's)g(b)r(eha)n(vior)f(as)h(w)n(ell,)-150 3927 |
| 1562 |
> |
y(and)26 b(hop)r(efully)g(impro)n(v)n(e)f(up)r(on)h(its)g(depiction)g |
| 1563 |
> |
(of)g(w)n(ater)f(under)-150 4022 y(conditions)i(without)h(the)g(Ew)n |
| 1564 |
> |
(ald)f(Sum.)552 4299 y Fo(I)r(I.)89 b(METHODS)-67 4512 |
| 1565 |
> |
y Fu(As)50 b(stated)h(previously)-7 b(,)55 b(in)50 b(this)h(study)f |
| 1566 |
> |
(the)h(long-range)-150 4608 y(dip)r(ole-dip)r(ole)37 |
| 1567 |
> |
b(in)n(teractions)f(w)n(ere)g(accoun)n(ted)h(for)f(using)h(the)-150 |
| 1568 |
> |
4703 y(reaction)h(\014eld)h(metho)r(d.)70 b(The)39 b(magnitude)g(of)f |
| 1569 |
> |
(the)i(reaction)-150 4799 y(\014eld)28 b(acting)f(on)g(dip)r(ole)h |
| 1570 |
> |
Fm(i)37 b Fu(is)27 b(giv)n(en)g(b)n(y)303 5024 y Ff(E)347 |
| 1571 |
> |
5036 y Fi(i)397 5024 y Fu(=)495 4968 y(2\()p Fj(")608 |
| 1572 |
> |
4980 y Fi(s)661 4968 y Ff(\000)18 b Fu(1\))p 495 5005 |
| 1573 |
> |
324 4 v 527 5081 a(2)p Fj(")608 5093 y Fi(s)661 5081 |
| 1574 |
> |
y Fu(+)g(1)856 4968 y(1)p 838 5005 78 4 v 838 5081 a |
| 1575 |
> |
Fj(r)877 5057 y Fn(3)875 5102 y Fi(c)945 4946 y Fg(X)939 |
| 1576 |
> |
5124 y Fi(j)s Ft(2R)1085 5024 y Fe(\026)1144 5045 y Fi(j)1179 |
| 1577 |
> |
5024 y Fj(f)9 b Fu(\()p Fj(r)1298 5036 y Fi(ij)1357 5024 |
| 1578 |
> |
y Fu(\))28 b Fj(;)346 b Fu(\(7\))-150 5297 y(where)32 |
| 1579 |
|
b Ff(R)h Fu(is)f(the)h(ca)n(vit)n(y)e(de\014ned)h(b)n(y)h(the)f |
| 1580 |
< |
(cuto\013)h(radius)e(\()p Fj(r)1802 5213 y Fi(c)1837 |
| 1581 |
< |
5201 y Fu(\),)-150 5297 y Fj(")-111 5309 y Fi(s)-43 5297 |
| 1580 |
> |
(cuto\013)h(radius)e(\()p Fj(r)1802 5309 y Fi(c)1837 |
| 1581 |
> |
5297 y Fu(\),)-150 5392 y Fj(")-111 5404 y Fi(s)-43 5392 |
| 1582 |
|
y Fu(is)i(the)h(dielectric)f(constan)n(t)f(imp)r(osed)h(on)g(the)g |
| 1583 |
|
(system)g(\(80)2042 -83 y(in)j(this)h(case\),)h Fe(\026)2619 |
| 1584 |
|
-63 y Fi(j)2690 -83 y Fu(is)f(the)g(dip)r(ole)f(momen)n(t)g(v)n(ector)g |
| 635897 |
|
b(\(1999\).)2075 269 y Fn(9)2145 299 y Fu(C.)46 b(Sagui)e(and)h(T.)g |
| 635898 |
|
(A.)h(Darden,)j(Ann)n(u.)d(Rev.)f(Bioph)n(ys.)2145 394 |
| 635899 |
|
y(Biomol.)27 b(Struct.)h Fh(28)p Fu(,)f(155)g(\(1999\).)2042 |
| 635900 |
< |
460 y Fn(10)2145 490 y Fu(Y.)42 b(Liu)f(and)g(T.)g(Ic)n(hiy)n(e,)j |
| 635901 |
< |
(Chem.)e(Ph)n(ys.)e(Lett.)i Fh(256)p Fu(,)i(334)2145 |
| 635902 |
< |
585 y(\(1996\).)2042 651 y Fn(11)2145 681 y Fu(M.)25 |
| 635903 |
< |
b(P)-7 b(.)24 b(Allen)h(and)g(D.)g(J.)f(Tildesley)-7 |
| 635900 |
> |
460 y Fn(10)2145 490 y Fu(M.-L.)k(T)-7 b(an,)31 b(J.)f(T.)g(Fisc)n |
| 635901 |
> |
(her,)h(A.)g(Chandra,)f(B.)g(R.)h(Bro)r(oks,)2145 585 |
| 635902 |
> |
y(and)d(T.)f(Ic)n(hiy)n(e,)g(Chem.)h(Ph)n(ys.)f(Lett.)h |
| 635903 |
> |
Fh(376)p Fu(,)f(646)f(\(2003\).)2042 651 y Fn(11)2145 |
| 635904 |
> |
681 y Fu(M.)f(P)-7 b(.)24 b(Allen)h(and)g(D.)g(J.)f(Tildesley)-7 |
| 635905 |
|
b(,)25 b Fm(Computer)j(Simulation)2145 776 y(of)d(Liquids)k |
| 635906 |
|
Fu(\(Oxford)20 b(Univ)n(ersit)n(y)g(Press,)h(New)g(Y)-7 |
| 635907 |
|
b(ork,)22 b(1987\).)2042 842 y Fn(12)2145 872 y Fu(D.)42 |
