ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/ssdePaper/nptSSD.ps
(Generate patch)

Comparing trunk/ssdePaper/nptSSD.ps (file contents):
Revision 862 by chrisfen, Wed Nov 12 22:23:14 2003 UTC vs.
Revision 863 by chrisfen, Thu Nov 13 15:55:20 2003 UTC

# Line 10 | Line 10
10   %DVIPSWebPage: (www.radicaleye.com)
11   %DVIPSCommandLine: /usr/local/teTeX/bin/dvips -o nptSSD.ps nptSSD.dvi
12   %DVIPSParameters: dpi=600, compressed
13 < %DVIPSSource:  TeX output 2003.11.12:1718
13 > %DVIPSSource:  TeX output 2003.11.13:0834
14   %%BeginProcSet: texc.pro
15   %!
16   /TeXDict 300 dict def TeXDict begin/N{def}def/B{bind def}N/S{exch}N/X{S
# Line 1619 | Line 1619 | rf
1619   903BFC3FE0003F0091CAFC485AA4485AA4485AA4485AA36C5A90CBFC121C383D7CA840>
1620   22 D E
1621   %EndDVIPSBitmapFont
1622 < %DVIPSBitmapFont: Fe cmsy10 10.95 9
1623 < /Fe 9 107 df<007FB812F8B912FCA26C17F83604789847>0 D<121E123FEA7F80EAFFC0
1624 < A4EA7F80EA3F00121E0A0A799B19>I<0060166000F016F06C1501007CED03E06CED07C0
1625 < 6CED0F806C6CEC1F006C6C143E6C6C5C6C6C5C6C6C495A017C495A6D495A6D495A6D6C48
1626 < C7FC903807C03E6D6C5A6D6C5A903800F9F0EC7FE06E5A6E5AA24A7E4A7EECF9F0903801
1627 < F0F8903803E07C49487E49487E49486C7E013E6D7E496D7E496D7E48486D7E4848147C48
1628 < 488048488048C8EA0F80003EED07C048ED03E048ED01F0481500006016602C2C73AC47>
1629 < I<1506150FB3A9007FB912E0BA12F0A26C18E0C8000FC9FCB3A6007FB912E0BA12F0A26C
1630 < 18E03C3C7BBC47>6 D<EE3FE0923801FFFC030F13FE033F13FF92B6FC913803E01F9138
1631 < 070003021E7F4AEB00FE5C02F814FC494814F8010315F04AEB01C00107150093C7FC130F
1632 < A2131F80A28080806D6C7E15E06D13FC6DEBFFC06D5C6D6C90C7FCEC1FFC15F0027CC8FC
1633 < 14E0EB0380010FC9FC131E5B5B5B1201485A485AA2485A121FA248CAFCA24816C0EE0380
1634 < 160748ED1F00163E6D143C5E6D5C6D495A6DEB0380D87FFC010FC7FC9038FF803C6CEBFF
1635 < F86C14E06C1480000301FCC8FC38007FE030427EBF30>69 D<92B612C0020F15FE027FED
1636 < FFC049B812F001078390281F81FC003F7FD9780102017F01E0ED003FD803C0EE0FFF2607
1637 < 800381D80F00824883485C007E83127C486012E0C712074B5DA24E5A61A24A484A5A4E5A
1638 < 614EC8FC181E4A48143818F0EF03C0EF3F809226801FFEC9FC023FEB7FF8EEFFC003037F
1639 < 834A7E6F6C7E027E133F02FE6D7E160F4A8016070101814A7FA201036E7F5C707F010719
1640 < 804A6F1303057FEC0F0049486F131E053F5C725B49486E6C5B72485A49C8390FFF838007
1641 < FFC7FC013E6F13FC496F13F001706F13C001C0DB007EC8FC49407EBD4D>82
1622 > %DVIPSBitmapFont: Fe cmsy10 10.95 10
1623 > /Fe 10 113 df<007FB812F8B912FCA26C17F83604789847>0 D<121E123FEA7F80EAFF
1624 > C0A4EA7F80EA3F00121E0A0A799B19>I<0060166000F016F06C1501007CED03E06CED07
1625 > C06CED0F806C6CEC1F006C6C143E6C6C5C6C6C5C6C6C495A017C495A6D495A6D495A6D6C
1626 > 48C7FC903807C03E6D6C5A6D6C5A903800F9F0EC7FE06E5A6E5AA24A7E4A7EECF9F09038
1627 > 01F0F8903803E07C49487E49487E49486C7E013E6D7E496D7E496D7E48486D7E4848147C
1628 > 48488048488048C8EA0F80003EED07C048ED03E048ED01F0481500006016602C2C73AC47
1629 > >I<1506150FB3A9007FB912E0BA12F0A26C18E0C8000FC9FCB3A6007FB912E0BA12F0A2
1630 > 6C18E03C3C7BBC47>6 D<EE3FE0923801FFFC030F13FE033F13FF92B6FC913803E01F91
1631 > 38070003021E7F4AEB00FE5C02F814FC494814F8010315F04AEB01C00107150093C7FC13
1632 > 0FA2131F80A28080806D6C7E15E06D13FC6DEBFFC06D5C6D6C90C7FCEC1FFC15F0027CC8
1633 > FC14E0EB0380010FC9FC131E5B5B5B1201485A485AA2485A121FA248CAFCA24816C0EE03
1634 > 80160748ED1F00163E6D143C5E6D5C6D495A6DEB0380D87FFC010FC7FC9038FF803C6CEB
1635 > FFF86C14E06C1480000301FCC8FC38007FE030427EBF30>69 D<92B612C0020F15FE027F
1636 > EDFFC049B812F001078390281F81FC003F7FD9780102017F01E0ED003FD803C0EE0FFF26
1637 > 07800381D80F00824883485C007E83127C486012E0C712074B5DA24E5A61A24A484A5A4E
1638 > 5A614EC8FC181E4A48143818F0EF03C0EF3F809226801FFEC9FC023FEB7FF8EEFFC00303
1639 > 7F834A7E6F6C7E027E133F02FE6D7E160F4A8016070101814A7FA201036E7F5C707F0107
1640 > 19804A6F1303057FEC0F0049486F131E053F5C725B49486E6C5B72485A49C8390FFF8380
1641 > 07FFC7FC013E6F13FC496F13F001706F13C001C0DB007EC8FC49407EBD4D>82
1642   D<146014F0A2130114E0A2130314C013071480A2130F1400A25B131E133E133CA2137C13
1643   78A213F85B12015BA212035BA212075B120F90C7FCA25A121EA2123E123C127C1278A212
1644   F85AA27E1278A2127C123C123E121EA2121F7EA27F12077F1203A27F1201A27F12007F13
# Line 1647 | Line 1647 | E01301A214F01300A2130114E0A2130314C013071480A2130F1400
1647   03A27F1201A27F12007F1378A2137C133CA2133E131E131F7FA214801307A214C0130314
1648   E01301A214F01300A2130114E0A2130314C013071480A2130F1400A25B131E133E133CA2
1649   137C1378A213F85B12015BA212035BA212075B120F90C7FCA25A121EA2123E123C127C12
1650 < 78A212F85AA21260145A7BC323>I<126012F0B3B3B3B3B11260045B76C319>I
1651 < E
1650 > 78A212F85AA21260145A7BC323>I<126012F0B3B3B3B3B11260045B76C319>I<1A03F207
1651 > 80A21A0F1B00621A1E1A3E1A3C1A7C1A781AF862190162190362190762190F97C7FC6119
1652 > 1E193E193C197C197819F861180161180361180761180F96C8FC60181E183E183C187C18
1653 > 7818F8600138150101785ED801F81503486C5E00071607D81CFE5E0038160FD8607F93C9
1654 > FC00C05EC66C6C141E173E6D6C143C177C17786D6C14F85F6D6C13015F6D6C13035F6D6C
1655 > 13075F6D6C130F94CAFC027F5B161E163E91383F803C167C91381FC07816F86E6C5A15E1
1656 > 913807F1E015F3913803FBC015FF6E5BA293CBFC805D157E157C153C1538495B7B834C>
1657 > 112 D E
1658   %EndDVIPSBitmapFont
1659   %DVIPSBitmapFont: Ff cmr8 8 7
1660   /Ff 7 80 df<EB3FC0EBFFF03803E07C48487E48487E497E001EEB0780A2003E14C0A248
# Line 1964 | Line 1970 | f(Biochemistry)1419 1275 y(University)g(of)g(Notr)n(e)
1970   996 y Fw(Christopher)27 b(J.)f(Fennell)g(and)h(J.)f(Daniel)g(Gezelter)
1971   2875 959 y Fv(\003)1048 1135 y Fw(Depar)o(tment)j(of)d(Chemistry)h(and)
1972   f(Biochemistry)1419 1275 y(University)g(of)g(Notr)n(e)f(Dame)1374
1973 < 1414 y(Notr)n(e)h(Dame,)h(Indiana)g(46556)1540 1626 y(November)f(12,)f
1973 > 1414 y(Notr)n(e)h(Dame,)h(Indiana)g(46556)1540 1626 y(November)f(13,)f
1974   (2003)1801 2081 y Fu(Abstract)352 2259 y Ft(NVE)17 b(and)g(NPT)g
1975   (molecular)g(dynamics)g(simulations)i(wer)n(e)e(per)o(formed)e(in)j(or)
1976   n(der)f(to)h(investigate)g(the)g(density)227 2378 y(maximum)28
# Line 2951 | Line 2957 | b(For)25 b(con-)0 2149 y(venience,)e(and)f(to)h(help)g
2957   (does)i(not)f(corr)n(espond)g(to)f(any)h(known)f(form)h(of)g(ice.)34
2958   b(For)25 b(con-)0 2149 y(venience,)e(and)f(to)h(help)g(distinguish)f
2959   (it)h(fr)n(om)f(the)h(experimentally)g(obser)q(ved)h(forms)f(of)f(ice,)
2960 < i(this)f(crystal)g(structur)n(e)0 2284 y(will)f(hencefor)o(th)e(be)i(r)
2961 < n(eferr)n(ed)g(to)f(as)h(ice-zer)n(o)i(\(ice)e(0\).)29
2962 < b(The)21 b(crystallinity)h(was)g(extensive)g(enough)e(that)h(a)h(near)f
2963 < (ideal)0 2420 y(crystal)26 b(structur)n(e)e(of)h(ice)i(0)e(could)g(be)h
2964 < (obtained.)34 b(Figur)n(e)25 b(12)h(shows)f(the)g(r)n(epeating)g
2965 < (crystal)h(structur)n(e)e(of)h(a)h(typical)0 2555 y(crystal)k(at)g(5)g
2966 < (K.)e(Each)i(water)f(molecule)i(is)f(hydr)n(ogen)f(bonded)g(to)g(four)g
2967 < (others;)j(however)-6 b(,)30 b(the)f(hydr)n(ogen)f(bonds)0
2968 < 2691 y(ar)n(e)c(\003exed)g(rather)f(than)g(per)o(fectly)h(straight.)k
2969 < (This)23 b(r)n(esults)h(in)g(a)g(skewed)g(tetrahedral)f(geometry)h
2970 < (about)g(the)f(central)0 2826 y(molecule.)30 b(Referring)22
2971 < b(to)g(\002gur)n(e)g(7,)g(these)h(\003exed)g(hydr)n(ogen)f(bonds)g(ar)n
2972 < (e)i(allowed)f(due)g(to)f(the)g(conical)j(shape)e(of)f(the)0
2973 < 2962 y(attractive)d(r)n(egions,)h(with)f(the)g(gr)n(eatest)g
2974 < (attraction)g(along)h(the)f(dir)n(ect)g(hydr)n(ogen)f(bond)h
2975 < (con\002guration.)26 b(Though)18 b(not)0 3097 y(ideal,)28
2976 < b(these)f(\003exed)f(hydr)n(ogen)g(bonds)g(ar)n(e)h(favorable)h(enough)
2977 < d(to)i(stabilize)h(an)f(entir)n(e)f(crystal)h(generated)g(ar)n(ound)0
2978 < 3233 y(them.)36 b(In)26 b(fact,)h(the)f(imper)o(fect)h(ice)g(0)f
2979 < (crystals)i(wer)n(e)e(so)h(stable)g(that)f(they)f(melted)i(at)f
2980 < (temperatur)n(es)g(nearly)h(100)f(K)0 3368 y(gr)n(eater)d(than)g(both)g
2981 < (ice)i(I)833 3382 y Fj(c)891 3368 y Fo(and)f(I)1085 3383
2982 < y Fj(h)1130 3368 y Fo(.)141 3503 y(These)36 b(initial)f(simulations)h
2983 < (indicated)g(that)e(ice)j(0)e(is)h(the)f(pr)n(eferr)n(ed)g(ice)h
2984 < (structur)n(e)e(for)h(at)g(least)h(the)f(SSD/E)0 3639
2985 < y(model.)k(T)-11 b(o)26 b(verify)h(this,)g(a)g(comparison)g(was)g(made)
2986 < g(between)g(near)g(ideal)h(crystals)f(of)g(ice)h Fk(I)3104
2987 < 3654 y Fj(h)3149 3639 y Fo(,)f(ice)g Fk(I)3372 3653 y
2988 < Fj(c)3407 3639 y Fo(,)g(and)f(ice)i(0)f(at)0 3774 y(constant)d(pr)n
2989 < (essur)n(e)h(with)f(SSD/E,)h(SSD/RF)-20 b(,)25 b(and)f(SSD1.)33
2990 < b(Near)25 b(ideal)h(versions)f(of)g(the)f(thr)n(ee)g(types)g(of)h
2991 < (crystals)h(wer)n(e)0 3910 y(cooled)33 b(to)f(1)g(K,)f(and)h(the)f
2992 < (potential)i(ener)m(gies)f(of)g(each)h(wer)n(e)f(compar)n(ed)h(using)e
2993 < (all)i(thr)n(ee)f(water)g(models.)55 b(W)m(ith)0 4045
2994 < y(every)28 b(water)f(model,)h(ice)g(0)g(turned)e(out)g(to)h(have)h(the)
2995 < f(lowest)g(potential)h(ener)m(gy:)36 b(5\045)27 b(lower)g(than)g
2996 < Fk(I)3409 4060 y Fj(h)3481 4045 y Fo(with)f(SSD1,)0 4181
2997 < y(6.5\045)d(lower)h(with)f(SSD/E,)h(and)f(7.5\045)h(lower)f(with)g
2998 < (SSD/RF)-20 b(.)141 4316 y(In)25 b(addition)h(to)f(these)h(low)f
2999 < (temperatur)n(e)g(comparisons,)i(melting)e(sequences)i(wer)n(e)e(per)o
3000 < (formed)h(with)e(ice)j(0)e(as)0 4452 y(the)32 b(initial)h
3001 < (con\002guration)e(using)g(SSD/E,)i(SSD/RF)-20 b(,)33
3002 < b(and)f(SSD1)h(both)f(with)f(and)h(without)f(a)i(r)n(eaction)g
3003 < (\002eld.)55 b(The)0 4587 y(melting)25 b(transitions)h(for)f(both)g
3004 < (SSD/E)h(and)f(SSD1)i(without)d(a)h(r)n(eaction)h(\002eld)g(occurr)n
3005 < (ed)f(at)h(temperatur)n(e)f(in)g(excess)0 4723 y(of)i(375)g(K.)e
3006 < (SSD/RF)j(and)e(SSD1)h(with)f(a)h(r)n(eaction)g(\002eld)f(showed)g(mor)
3007 < n(e)h(r)n(easonable)h(melting)f(transitions)f(near)g(325)0
3008 < 4858 y(K.)j(These)h(melting)g(point)f(obser)q(vations)i(emphasize)g
3009 < (the)e(pr)n(efer)n(ence)i(for)f(this)f(crystal)i(structur)n(e)e(over)g
3010 < (the)h(most)0 4994 y(common)24 b(types)f(of)h(ice)h(when)d(using)h
3011 < (these)h(single)g(point)f(water)g(models.)141 5129 y(Recognizing)31
3012 < b(that)f(the)h(above)h(tests)f(show)g(ice)h(0)f(to)g(be)h(both)e(the)h
3013 < (most)g(stable)h(and)f(lowest)g(density)g(crystal)0 5265
3014 < y(structur)n(e)22 b(for)g(these)h(single)g(point)f(water)g(models,)i
3015 < (it)e(is)i(inter)n(esting)e(to)g(speculate)i(on)e(the)h(r)n(elative)g
3016 < (stability)g(of)g(this)0 5400 y(crystal)k(structur)n(e)f(with)g(char)m
3017 < (ge)h(based)g(water)g(models.)39 b(As)27 b(a)g(quick)g(test,)g(these)g
3018 < (3)f(crystal)i(types)e(wer)n(e)h(conver)o(ted)1903 5657
3019 < y(12)p eop
2960 > i(this)f(crystal)g(structur)n(e)0 2284 y(will)g(hencefor)o(th)e(be)i(r)
2961 > n(eferr)n(ed)f(to)g(as)h(ice)1344 2209 y Fe(p)p 1420
2962 > 2209 101 4 v 75 x(\000)p Fo(I)f(\(ice)i Fl(i)p Fo(\).)29
2963 > b(The)21 b(crystallinity)i(was)g(extensive)g(enough)e(that)g(a)i(near)f
2964 > (ideal)0 2420 y(crystal)27 b(structur)n(e)e(of)i(ice)g
2965 > Fl(i)g Fo(could)f(be)h(obtained.)38 b(Figur)n(e)26 b(12)h(shows)f(the)g
2966 > (r)n(epeating)g(crystal)h(structur)n(e)e(of)i(a)g(typical)0
2967 > 2555 y(crystal)j(at)g(5)g(K.)e(Each)i(water)f(molecule)i(is)f(hydr)n
2968 > (ogen)f(bonded)g(to)g(four)g(others;)j(however)-6 b(,)30
2969 > b(the)f(hydr)n(ogen)f(bonds)0 2691 y(ar)n(e)c(\003exed)g(rather)f(than)
2970 > g(per)o(fectly)h(straight.)k(This)23 b(r)n(esults)h(in)g(a)g(skewed)g
2971 > (tetrahedral)f(geometry)h(about)g(the)f(central)0 2826
2972 > y(molecule.)30 b(Referring)22 b(to)g(\002gur)n(e)g(7,)g(these)h
2973 > (\003exed)g(hydr)n(ogen)f(bonds)g(ar)n(e)i(allowed)f(due)g(to)f(the)g
2974 > (conical)j(shape)e(of)f(the)0 2962 y(attractive)d(r)n(egions,)h(with)f
2975 > (the)g(gr)n(eatest)g(attraction)g(along)h(the)f(dir)n(ect)g(hydr)n
2976 > (ogen)f(bond)h(con\002guration.)26 b(Though)18 b(not)0
2977 > 3097 y(ideal,)28 b(these)f(\003exed)f(hydr)n(ogen)g(bonds)g(ar)n(e)h
2978 > (favorable)h(enough)d(to)i(stabilize)h(an)f(entir)n(e)f(crystal)h
2979 > (generated)g(ar)n(ound)0 3233 y(them.)40 b(In)27 b(fact,)h(the)f(imper)
2980 > o(fect)h(ice)g Fl(i)f Fo(crystals)i(wer)n(e)e(so)h(stable)h(that)d
2981 > (they)h(melted)h(at)f(temperatur)n(es)g(nearly)h(100)f(K)0
2982 > 3368 y(gr)n(eater)c(than)g(both)g(ice)i(I)833 3382 y
2983 > Fj(c)891 3368 y Fo(and)f(I)1085 3383 y Fj(h)1130 3368
2984 > y Fo(.)141 3503 y(These)19 b(initial)h(simulations)g(indicated)g(that)e
2985 > (ice)i Fl(i)g Fo(is)g(the)e(pr)n(eferr)n(ed)h(ice)i(structur)n(e)d(for)
2986 > g(at)i(least)g(the)e(SSD/E)j(model.)0 3639 y(T)-11 b(o)24
2987 > b(verify)g(this,)g(a)g(comparison)h(was)g(made)g(between)f(near)g
2988 > (ideal)i(crystals)f(of)g(ice)g Fk(I)2774 3654 y Fj(h)2819
2989 > 3639 y Fo(,)f(ice)h Fk(I)3037 3653 y Fj(c)3071 3639 y
2990 > Fo(,)f(and)g(ice)i(0)e(at)g(constant)0 3774 y(pr)n(essur)n(e)f(with)g
2991 > (SSD/E,)g(SSD/RF)-20 b(,)24 b(and)e(SSD1.)30 b(Near)24
2992 > b(ideal)g(versions)f(of)g(the)g(thr)n(ee)g(types)g(of)g(crystals)h(wer)
2993 > n(e)f(cooled)h(to)0 3910 y(1)k(K,)e(and)h(the)g(potential)h(ener)m
2994 > (gies)g(of)g(each)g(wer)n(e)g(compar)n(ed)g(using)f(all)h(thr)n(ee)f
2995 > (water)g(models.)42 b(W)m(ith)27 b(every)g(water)0 4045
2996 > y(model,)k(ice)f Fl(i)f Fo(turned)e(out)i(to)g(have)g(the)f(lowest)i
2997 > (potential)f(ener)m(gy:)39 b(5\045)29 b(lower)g(than)f
2998 > Fk(I)2947 4060 y Fj(h)3021 4045 y Fo(with)g(SSD1,)j(6.5\045)e(lower)0
2999 > 4181 y(with)23 b(SSD/E,)h(and)f(7.5\045)h(lower)f(with)g(SSD/RF)-20
3000 > b(.)141 4316 y(In)27 b(addition)g(to)g(these)g(low)g(temperatur)n(e)f
3001 > (comparisons,)j(melting)e(sequences)h(wer)n(e)f(per)o(formed)g(with)f
3002 > (ice)i Fl(i)f Fo(as)0 4452 y(the)32 b(initial)h(con\002guration)e
3003 > (using)g(SSD/E,)i(SSD/RF)-20 b(,)33 b(and)f(SSD1)h(both)f(with)f(and)h
3004 > (without)f(a)i(r)n(eaction)g(\002eld.)55 b(The)0 4587
3005 > y(melting)25 b(transitions)h(for)f(both)g(SSD/E)h(and)f(SSD1)i(without)
3006 > d(a)h(r)n(eaction)h(\002eld)g(occurr)n(ed)f(at)h(temperatur)n(e)f(in)g
3007 > (excess)0 4723 y(of)i(375)g(K.)e(SSD/RF)j(and)e(SSD1)h(with)f(a)h(r)n
3008 > (eaction)g(\002eld)f(showed)g(mor)n(e)h(r)n(easonable)h(melting)f
3009 > (transitions)f(near)g(325)0 4858 y(K.)j(These)h(melting)g(point)f
3010 > (obser)q(vations)i(emphasize)g(the)e(pr)n(efer)n(ence)i(for)f(this)f
3011 > (crystal)i(structur)n(e)e(over)g(the)h(most)0 4994 y(common)24
3012 > b(types)f(of)h(ice)h(when)d(using)h(these)h(single)g(point)f(water)g
3013 > (models.)141 5129 y(Recognizing)32 b(that)g(the)g(above)h(tests)g(show)
3014 > f(ice)h Fl(i)g Fo(to)f(be)h(both)e(the)h(most)h(stable)g(and)f(lowest)h
3015 > (density)f(crystal)0 5265 y(structur)n(e)22 b(for)g(these)h(single)g
3016 > (point)f(water)g(models,)i(it)e(is)i(inter)n(esting)e(to)g(speculate)i
3017 > (on)e(the)h(r)n(elative)g(stability)g(of)g(this)0 5400
3018 > y(crystal)k(structur)n(e)f(with)g(char)m(ge)h(based)g(water)g(models.)
3019 > 39 b(As)27 b(a)g(quick)g(test,)g(these)g(3)f(crystal)i(types)e(wer)n(e)
3020 > h(conver)o(ted)1903 5657 y(12)p eop
3021   %%Page: 13 13
3022   13 12 bop 0 100 a Fo(fr)n(om)21 b(SSD)g(type)g(par)o(ticles)g(to)g
3023   (TIP3P)f(waters)g(and)h(r)n(ead)g(into)f(CHARMM.)2444
3024   67 y Fm(31)2538 100 y Fo(Identical)i(ener)m(gy)e(minimizations)i(wer)n
3025 < (e)0 235 y(per)o(formed)i(on)f(the)h(crystals)h(to)f(compar)n(e)h(the)e
3026 < (system)i(ener)m(gies.)30 b(Again,)24 b(ice)h(0)f(was)g(obser)q(ved)g
3027 < (to)g(have)g(the)g(lowest)0 371 y(total)k(system)g(ener)m(gy)-12
3028 < b(.)40 b(The)27 b(total)h(ener)m(gy)f(of)h(ice)h(0)f(was)55
3029 < b(2\045)28 b(lower)g(than)e(ice)j Fk(I)2696 386 y Fj(h)2741
3030 < 371 y Fo(,)f(which)f(was)h(in)f(turn)54 b(3\045)28 b(lower)0
3031 < 506 y(than)e(ice)h Fk(I)369 520 y Fj(c)404 506 y Fo(.)37
3032 < b(Based)28 b(on)e(these)h(initial)g(studies,)g(it)f(would)g(not)g(be)h
3033 < (surprising)f(if)g(r)n(esults)h(fr)n(om)g(the)f(other)g(common)0
3034 < 642 y(water)d(models)h(show)f(ice)i(0)e(to)g(be)h(the)f(lowest)h(ener)m
3035 < (gy)f(crystal)h(structur)n(e.)k(A)23 b(continuation)f(of)i(this)f(work)
3036 < f(studying)0 777 y(ice)j(0)e(with)g(multi-point)g(water)g(models)i
3037 < (will)f(be)g(published)g(in)f(a)h(coming)g(ar)o(ticle.)0
3038 < 1092 y Fn(4)120 b(Conclusions)0 1317 y Fo(The)30 b(density)g(maximum)h
3039 < (and)f(temperatur)n(e)f(dependent)h(transpor)o(t)f(for)h(the)g(SSD)h
3040 < (water)f(model,)i(both)e(with)f(and)0 1452 y(without)d(the)h(use)g(of)g
3041 < (r)n(eaction)h(\002eld,)g(wer)n(e)f(studied)g(via)h(a)g(series)g(of)g
3042 < (NPT)e(and)h(NVE)h(simulations.)41 b(The)26 b(constant)0
3043 < 1587 y(pr)n(essur)n(e)31 b(simulations)h(of)f(the)f(melting)h(of)g
3044 < (both)f Fk(I)1737 1602 y Fj(h)1813 1587 y Fo(and)h Fk(I)2024
3025 > (e)0 235 y(per)o(formed)j(on)g(the)f(crystals)j(to)d(compar)n(e)i(the)f
3026 > (system)h(ener)m(gies.)34 b(Again,)25 b(ice)h Fl(i)f
3027 > Fo(was)g(obser)q(ved)h(to)f(have)g(the)g(lowest)0 371
3028 > y(total)k(system)g(ener)m(gy)-12 b(.)43 b(The)28 b(total)g(ener)m(gy)h
3029 > (of)f(ice)i Fl(i)f Fo(was)57 b(2\045)29 b(lower)f(than)g(ice)h
3030 > Fk(I)2689 386 y Fj(h)2734 371 y Fo(,)h(which)d(was)i(in)g(turn)55
3031 > b(3\045)29 b(lower)0 506 y(than)d(ice)h Fk(I)369 520
3032 > y Fj(c)404 506 y Fo(.)37 b(Based)28 b(on)e(these)h(initial)g(studies,)g
3033 > (it)f(would)g(not)g(be)h(surprising)f(if)g(r)n(esults)h(fr)n(om)g(the)f
3034 > (other)g(common)0 642 y(water)e(models)i(show)e(ice)h
3035 > Fl(i)g Fo(to)g(be)g(the)f(lowest)h(ener)m(gy)f(crystal)h(structur)n(e.)
3036 > 31 b(A)24 b(continuation)g(of)g(this)h(work)e(studying)0
3037 > 777 y(ice)i Fl(i)e Fo(with)g(multi-point)g(water)g(models)i(will)f(be)g
3038 > (published)g(in)f(a)h(coming)g(ar)o(ticle.)0 1092 y Fn(4)120
3039 > b(Conclusions)0 1317 y Fo(The)30 b(density)g(maximum)h(and)f
3040 > (temperatur)n(e)f(dependent)h(transpor)o(t)f(for)h(the)g(SSD)h(water)f
3041 > (model,)i(both)e(with)f(and)0 1452 y(without)d(the)h(use)g(of)g(r)n
3042 > (eaction)h(\002eld,)g(wer)n(e)f(studied)g(via)h(a)g(series)g(of)g(NPT)e
3043 > (and)h(NVE)h(simulations.)41 b(The)26 b(constant)0 1587
3044 > y(pr)n(essur)n(e)31 b(simulations)h(of)f(the)f(melting)h(of)g(both)f
3045 > Fk(I)1737 1602 y Fj(h)1813 1587 y Fo(and)h Fk(I)2024
3046   1601 y Fj(c)2089 1587 y Fo(ice)h(showed)f(a)g(density)g(maximum)g(near)
3047   g(260)g(K.)f(In)0 1723 y(most)24 b(cases,)h(the)e(calculated)i
3048   (densities)f(wer)n(e)g(signi\002cantly)f(lower)h(than)e(the)h
# Line 3273 | Line 3281 | b(27)136 5044 y(12)115 b(A)30 b(water)f(lattice)i(buil
3281   (than)d(obser)q(ved)i(in)g(experiment.)69 b(.)45 b(.)102
3282   b(27)136 5044 y(12)115 b(A)30 b(water)f(lattice)i(built)f(fr)n(om)f
3283   (the)h(crystal)g(structur)n(e)f(assumed)i(by)e(SSD/E)i(when)e(under)m
3284 < (going)f(an)345 5157 y(extr)n(emely)e(r)n(estricted)f(temperatur)n(e)f
3285 < (NPT)g(simulation.)33 b(This)24 b(form)g(of)h(ice)h(is)f(r)n(eferr)n
3286 < (ed)g(to)f(as)h(ice)h(0)345 5270 y(to)e(emphasize)h(its)f(simulation)g
3287 < (origins.)29 b(This)23 b(image)h(was)g(taken)f(of)h(the)f(\(001\))i
3288 < (face)f(of)g(the)f(crystal.)95 b(28)1903 5657 y(16)p
3289 < eop
3284 > (going)f(an)345 5157 y(extr)n(emely)f(r)n(estricted)g(temperatur)n(e)e
3285 > (NPT)h(simulation.)36 b(This)26 b(form)g(of)g(ice)h(is)f(r)n(eferr)n
3286 > (ed)g(to)g(as)h(ice)g Fl(i)345 5270 y Fo(to)d(emphasize)h(its)f
3287 > (simulation)g(origins.)29 b(This)23 b(image)h(was)g(taken)f(of)h(the)f
3288 > (\(001\))i(face)f(of)g(the)f(crystal.)95 b(28)1903 5657
3289 > y(16)p eop
3290   %%Page: 17 17
3291   17 16 bop 0 3752 a @beginspecial 12 @llx 42 @lly 529
3292   @urx 433 @ury 4320 @rwi @setspecial
# Line 604658 | Line 604666 | showpage
604666   %%EndDocument
604667   @endspecial 196 x Fo(Figur)n(e)29 b(12:)42 b(A)29 b(water)g(lattice)i
604668   (built)e(fr)n(om)h(the)f(crystal)h(structur)n(e)e(assumed)j(by)e(SSD/E)
604669 < i(when)e(under)m(going)f(an)h(ex-)0 4220 y(tr)n(emely)d(r)n(estricted)h
604670 < (temperatur)n(e)f(NPT)f(simulation.)38 b(This)26 b(form)g(of)g(ice)h
604671 < (is)g(r)n(eferr)n(ed)f(to)g(as)h(ice)h(0)e(to)g(emphasize)i(its)0
604672 < 4333 y(simulation)c(origins.)29 b(This)23 b(image)h(was)g(taken)g(of)f
604673 < (the)g(\(001\))i(face)g(of)e(the)g(crystal.)1903 5657
604674 < y(28)p eop
604669 > i(when)e(under)m(going)f(an)h(ex-)0 4220 y(tr)n(emely)f(r)n(estricted)f
604670 > (temperatur)n(e)g(NPT)g(simulation.)41 b(This)27 b(form)g(of)h(ice)g
604671 > (is)g(r)n(eferr)n(ed)f(to)h(as)g(ice)g Fl(i)g Fo(to)f(emphasize)i(its)0
604672 > 4333 y(simulation)24 b(origins.)29 b(This)23 b(image)h(was)g(taken)g
604673 > (of)f(the)g(\(001\))i(face)g(of)e(the)g(crystal.)1903
604674 > 5657 y(28)p eop
604675   %%Page: 29 29
604676   29 28 bop 0 100 a Fn(List)32 b(of)g(T)-7 b(ables)136
604677   302 y Fo(1)162 b(Parameters)24 b(for)g(the)f(original)h(and)f(adjusted)

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines