Abstract
The basic aim of the present chapter is to update a similar review in [2.1] by discussing computer simulation work on classical fluids which has appeared, roughly speaking, since 1978. This area of research has grown enormously over the last five years, and the trend has been towards more complex systems, mainly molecular liquids and solutions, including a vast literature on water. Due to space limitation we restrict the present review to the fluid phases, without explicit reference to work on phase transitions (melting, nucleation, spinodal decomposition, etc.) and on adsorption phenomena, which are covered elsewhere in this volume. Despite this restriction, the large number of relevant papers leaves us little space to discuss individual contributions in detail. Following [2.1], we examine results from Monte Carlo (MC) and Molecular Dynamics (MD) simulations on an equal footing, provided the latter deal with static distribution functions and thermodynamic properties, i.e., with statistical averages which are accessible through both simulation methods. This excludes of course any reference to dynamical properties which can be computed only by the MD method.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
References
D. Levesque, J.J. Weis, J.P. Hansen: In Monte Carlo Methods in Statistical Physios, ed. by K. Binder, Topics Current Phys., Vol.7 (Springer, Berlin, Heidelberg, New York 1979)
N. Metropolis, A.W. Rosenbluth, M.N. Rosenbluth, A.N. Teller, E. Teller: J. Chem. Phys. 21, 1087 (1953)
J.C. Owicki, H.A. Scheraga: Chem. Phys. Lett. 47, 600 (1977)
J.C. Owicki: In Computer Modelling of Matter, ACS Symposium Series 86, 159 (1978)
B. Bigot, W.L. Jorgensen: J. Chem. Phys. 75, 1944 (1981)
P.K. Mehrotra, M. Mezei, D.L. Beveridge: J. Chem. Phys. 78, 3156 (1983)
D. Ceperley, G.V. Chester, M.H. Kalos: Phys. Rev. B16, 3081 (1977)
C. Pangali, M. Rao, B.J. Berne: Chem. Phys. Lett. 55, 413 (1978)
M. Rao, C. Pangali, B.J. Berne: Mol. Phys. 37, 1773 (1979)
M. Rao, B.J. Berne: J. Chem. Phys. 71, 129 (1979)
P.J. Rossky, J.D. Doll, H.L. Friedman: J. Chem. Phys. 69, 4628 (1978)
D.L. Ermak: J. Chem. Phys. 62, 4189, 4197 (1975)
M. Mezei: Mol. Phys. 48, 1075 (1983)
G.E. Norman, V.S. Filinov: High. Temp. 7, 216 (1969)
J.P. Valleau, L.K. Cohen: J. Chem. Phys. 72, 5935 (1980)
W.J. Van Megen, I.K. Snook: J. Chem. Phys. 73, 4656 (1980)
L.A. Rowley, D. Nicholson, N.G. Parsonage: J. Comp. Phys. 17, 401 (1975)
J. Yao, R.A. Greenkorn, K.C. Chao: Mol. Phys. 46, 587 (1982)
D.J. Adams: Mol. Phys. 37, 211 (1979)
M. Mezei: Mol. Phys. 40, 901 (1980)
K. Yoon, D.G. Chae, T. Ree, F.H. Ree: J. Chem. Phys. 74, 1412 (1981)
Y.S. Lee, D.G. Chae, T. Ree, F.H. Ree: J. Chem. Phys. 74, 6881 (1981)
B. Widom: J. Chem. Phys. 39, 2808 (1963)
K.S. Shing, K.E. Gubbins: Mol. Phys. 46, 2109 (1982)
S. Romano, K. Singer: Mol. Phys. 37, 1765 (1979)
G.M. Torrie, J.P. Valleau: In Modern Theoretical Chemistry, Vol.5, ed. by B.J. Berne (Plenum, New York 1977)
K.S. Shing, K.E. Gubbins: Mol. Phys. 43, 717 (1981)
J.G. Powles: Chem. Phys. Lett. 86, 335 (1982)
J.G. Powles, W.A.B. Evans, N. Quirke: Mol. Phys. 46, 1347 (1982)
J.A. Zollweg: J. Chem. Phys. 72, 6712 (1980)
D.F. Coker, R.O. Watts: Mol. Phys. 44, 1303 (1981)
N. Quirke, G. Jacucci: Mol. Phys. 45, 823 (1982)
C.H. Bennett: J. Comp. Phys. 22, 245 (1978)
S.H. Northrup, J.A. McCammon: Biopolymers 19, 1001 (1980)
E.S. Severin, B.C. Freasier, N.D. Hamer, D.L. Jolly, S. Nordholm: Chem. Phys. Lett. 57, 117 (1978)
B.C. Freasier, D.L. Jolly, N.D. Hamer, S. Nordholm: Chem. Phys. 38, 293 (1979)
M. Mezei: J. Comp. Phys. 39, 128 (1981)
M. Mezei: Mol. Phys. 47, 1307 (1982)
Y. Uehara, T. Ree, F.H. Ree: J. Chem. Phys. 70, 1876 (1979)
Y. Uehara, Y.T. Lee, T. Ree, F.H. Ree: J. Chem. Phys. 70, 1884 (1979)
S. Labik, A. Malijevsky: Mol. Phys. 42, 739 (1981)
K.W. Kratky: Chem. Phys. 57, 167 (1981)
P.H. Fries, J.P. Hansen: Mol. Phys. 48, 891 (1983)
D. Frenkel, R. Eppenga: Phys. Rev. Lett. 49, 1089 (1982)
D.A. Young, B.J. Alder: J. Chem. Phys. 70, 473 (1979)
D.A. Young, B.J. Alder: J. Chem. Phys. 73, 2430 (1980)
D. Henderson, O.H. Scalise, W.R. Smith: J. Chem. Phys. 72, 2431 (1980)
F.F. Abraham: Phys. Repts. 80, 341 (1981)
D. Henderson: Mol. Phys. 34, 301 (1977)
F. Tsien, J.P. Valleau: Mol. Phys. 27, 177 (1974)
S. Toxvaerd: J. Chem. Phys. 69, 4750 (1978)
D. Frenkel, J.P. McTague: Phys. Rev. Lett. 42, 1632 (1979)
F.F. Abraham: Phys. Rev. Lett. 44, 463 (1980)
S. Toxvaerd: Phys. Rev. Lett. 44, 1003 (1980)
F. Van Swol, L. Woodcock, J.N. Cape: J. Chem. Phys. 73, 913 (1980)
J. Tobochnik, G.V. Chester: Phys. Rev. B25, 6778 (1982)
J.A. Barker, D. Henderson, F.F. Abraham: Physica 106A, 226 (1981)
J.P. McTague, D. Frenkel, M.P. Allen: In Ordering in Two Dimensions, ed. by S.K. Sinha (North Holland, Amsterdam 1981)
R.K. Kalia, P. Vashishta: J. Phys. C14, L643 (1981)
J.Q. Broughton, G.H. Gilmer, J.D. Weeks: J. Chem. Phys. 75, 5128 (1981)
J. Vermesse, D. Levesque: Phys. Rev. A19, 1801 (1979)
T.K. Bose, W. Brostow, J.S. Sochanski: Phys. Chem. Liq. 11, 65 (1981)
P.A. Egelstaff, A. Teitsma, S.S. Wang: Phys. Rev. A22, 1702 (1980)
J.A. Barker, R.O. Watts, J.K. Lee, T.P. Schaefer, Y.T. Lee: J. Chem. Phys. 61, 3081 (1974)
W. Schommers: Phys. Rev. A16, 327 (1977)
C. Hoheisel: Phys. Rev. A23, 1998 (1981)
J. Vermesse, D. Levesque: High Pressure Sci. Technol. 2, 642 (1979)
T. Shiotani, T. Ishimura, A. Ueda: J. Phys. C8, 313 (1980)
K. Toukubo, K. Nakanishi: J. Chem. Phys. 65, 1937 (1976)
K. Toukubo, K. Nakanishi, N. Watanabe: J. Chem. Phys. 67, 4162 (1977)
K. Nakanishi, K. Toukubo, N. Watanabe: J. Chem. Phys. 72, 3089 (1980)
K. Nakanishi, K. Toukubo: J. Chem. Phys. 70, 5848 (1979)
K. Nakanishi, M. Narusawa, K. Toukubo: J. Chem. Phys. 72, 3089 (1980)
K. Nakanishi, S. Okazaki, K. Ikari, T. Higuchi, H. Tanaka: J. Chem. Phys. 76, 629 (1982)
G. Fiorese, G. Pittion-Rossillon: Chem. Phys. Lett. 70, 597 (1980)
C. Hoheisel, U. Deiters: Mol. Phys. 37, 95 (1979)
D.J. Adams: Chem. Phys. Lett. 62, 329 (1979)
J.P. Valleau, S.G. Whittington: In Statistical Mechanics, Pt. A, ed. by B.J. Berne (Plenum, New York 1977)
S.W. De Leeuw, J.W. Perram, E.R. Smith: Proc. Roy. Soc. (London) A373, 27, 57 (1980)
S.W. De Leeuw, J.W. Perram: Physica 107A, 179 (1981)
E.R. Smith, C.C. Wright, CS. Hoskins: Mol. Phys. 43, 275 (1981)
S.W. De Leeuw, J.W. Perram: Mol. Phys. 37, 1313 (1979)
J.W. Perram, S.W. De Leeuw: Physica A109, 237 (1981)
E.R. Smith: Mol. Phys. 45, 915 (1982)
J.P. Hansen, D. Levesque, J.J. Weis: Phys. Rev. Lett. 43, 979 (1979)
K.W. Kratky: J. Comp. Phys. 37, 205 (1980)
M. Baus, J.P. Hansen: Phys. Repts. 59, 1 (1980)
W.L. Slattery, G.D. Doolen, H.E. De Witt: Phys. Rev. A21, 2087 (1980)
W.L. Slattery, G.D. Doolen, H.E. De Witt: Phys. Rev. A26, 2255 (1982)
J.D. Weeks: Phys. Rev. B24, 1530 (1981)
M. Navet, E. Jamin, M.R. Feix: J. Physique Lett. 41, L-69 (1980)
J.M. Caillol, D. Levesque, J.J. Weis, J.P. Hansen: J. Stat. Phys. 28, 325 (1982)
S.W. De Leeuw, J.W. Perram: Physica A113, 546 (1982)
H. Totsuji: Phys. Rev. A17, 399 (1978)
R.C. Gann, S. Chakravarty, G.V. Chester: Phys. Rev. B20, 326 (1979)
R.W. Hockney, T.R. Brown: J. Phys. C8, 1813 (1975)
R.K. Kalia, P. Vashishta, S.W. De Leeuw: Phys. Rev. B23, 4794 (1981)
M. Ross, H.E. De Witt, W.B. Hubbard: Phys. Rev. A24, 1016 (1981)
G. Jacucci, M.L. Klein, R. Taylor: Solid State Commun. 19, 657 (1976)
R.S. Day, F. Sun, P.H. Cutler: Phys. Rev. A19, 328 (1979)
F. Sun, R.S. Day, P.H. Cutler: Phys. Lett. 68A, 236 (1978)
H. Minoo, C. Deutsch, J.P. Hansen: J. Physique Lett. 38, L-191 (1977)
R.D. Mountain: J. Phys. F8, 1637 (1978)
M. Tanaka: J. Phys. F10, 2581 (1980)
R.D. Mountain: Phys. Rev. A26, 2859 (1982)
E. Michler, H. Hahn, P. Schofield: J. Phys. F6, L319 (1976)
G. Jacucci, R. Taylor, A. Tenenbaum, N-. van Doan: J. Phys. F11, 793 (1981)
M.S. Duesbery, G. Jacucci, R. Taylor: J. Phys. F9, 413 (1979)
A. Giro, M. Gonzáles, J.A. Padró, V. Torra: J. Chem. Phys. 73, 2970 (1980)
S.K. Mitra: J. Phys. C11, 3551 (1978)
B. Larsen, S.A. Rogde: J. Chem. Phys. 68, 1309 (1978)
B. Larsen, S.A. Rogde: J. Chem. Phys. 72, 2578 (1980)
D.M. Ceperley, G.V. Chester: Phys. Rev. A15, 755 (1977)
J.P. Valleau, L.K. Cohen, D.N. Card: J. Chem. Phys. 72, 5942 (1980)
S.A. Rogde, B. Hafskjold: Mol. Phys. 48, 1241 (1983)
P.J. Rossky, J.B. Dudowicz, B.L. Tembe, H.L. Friedman: J. Chem. Phys. 73, 3372 (1980)
B. Hafskjold, J.J. Weis: Unpublished
M.C. Abramo, C. Caccamo, G. Pizzimenti: J. Chem. Phys. 78, 357 (1983)
V.P. Chasovskikh, P.N. Vorontsov-Vel’yaminov: Teplefizika Vysokikh Temperatur 14, 379 (1976)
P.N. Vorontsov-Vel’yaminov: Teplofiz Vys. Temp. 15, 1137 (1977)
W. Van Megen, I.K. Snook: J. Chem. Phys. 66, 813 (1977)
H. Wennerström, B. Jönsson, P. Linse: J. Chem. Phys. 76, 4665 (1982)
V. Vlachy, D. Dolar: J. Chem. Phys. 76, 2010 (1982)
M.J.L. Sangster, M. Dixon: Adv. Phys. 25, 247 (1976)
L.V. Woodcock, K. Singer: Trans. Faraday Soc. 67, 12 (1971)
D.J. Adams: J. Chem. Soc. Faraday Trans II 72, 1372 (1976)
L. Schäfer, A. Klemm: Z. Naturforsch. 34a, 993 (1979)
L. Schäfer, A. Klemm: Z. Naturforsch. 36a, 584 (1981)
L. Woodcock, C.A. Angell, P. Cheeseman: J. Chem. Phys. 65, 1565 (1976)
S. Miller, J.H.R. Clarke: J. Chem. Soc. Faraday Trans II 74, 160 (1978)
M. Dixon, M.J. Gillan: Phil. Mag. B43, 1099 (1981)
M. Dixon, M.J.L. Sangster: J. Phys. C9, L-5 (1976)
G.M. Abernethy, M. Dixon, M.J. Gillan: Phil. Mag. B43, 1113 (1981)
M. Dixon, M.J.L. Sangster: J. Phys. C9, 3381 (1976)
M. Dixon, M.J.L. Sangster: Phil. Mag. 35, 1049 (1977)
M. Dixon, M.J.L. Sangster: J. Phys. C10, 3015 (1977)
S.W. De Leeuw: Mol. Phys. 36, 103 (1978)
A. Rahman: J. Chem. Phys. 65, 4845 (1976)
S.W. De Leeuw: Mol. Phys. 36, 765 (1978)
M.L. Saboungi, A. Rahman: J. Chem. Phys. 65, 2392 (1976)
M.L. Saboungi, A. Rahman: J. Chem. Phys. 68, 2773 (1977)
D.J. Adams, I.R. McDonald: Mol. Phys. 34, 287 (1977)
C. Caccomo, M. Dixon: J. Phys. C13, 1887 (1980)
F. Lantelme, P. Turq: Mol. Phys. 38, 1003 (1979)
I. Okada, R. Takagi, K. Kawamura: Z. Naturforsch. 35a, 493 (1980)
S. Geller (ed.): Solid Electrolytes, Topics Appl. Phys., Vol.21 (Springer, Berlin, Heidelberg, New York 1977);
M.B. Salamon: Physics of Superionic Conductors, Topics Current Phys., Vol.15 (Springer, Berlin, Heidelberg, New York 1979)
G. Jacucci, A. Rahman: J. Chem. Phys. 69, 4117 (1978)
M. Dixon, M.J. Gillan: J. Phys. C11, L-165 (1978)
M. Dixon, M.J. Gillan: J. Phys. C13, 1901 (1980)
Y. Hiwatari, A. Ueda: J. Phys. Soc. Japan 49, 2129 (1980)
A.B. Walker, M. Dixon, M.J. Gillan: Sol. State Ionics 5, 601 (1981)
J.R. Walker, C.R.A. Catlow: J. Phys. C14, L979 (1981)
P. Vashishta, A. Rahman: Phys. Rev. Lett. 40, 1337 (1978)
A. Fukumoto, A. Ueda, Y. Hiwatari: Sol. State Ionics 3/4, 115 (1980)
Y. Hiwatari, A. Ueda: J. Phys. Soc. Japan 48, 766 (1980)
Y. Hiwatari, A. Ueda: Sol. State Ionics 3/4, 111 (1981)
P.A. Monson, M. Rigby: Chem. Phys. Lett. 58, 122 (1978)
I. Nezbeda, T. Boublik: Czech. J. Phys. B28, 353 (1978)
I. Nezbeda, J. Pavlicek, S. Labik: Collection Czech. Chem. Comm. 44, 3555 (1979)
G.A. Few, M. Rigby: Chem. Phys. Lett. 20, 433 (1973)
D.W. Rebertus, K.M. Sando: J. Chem. Phys. 67, 2585 (1977)
I. Nezbeda: Czech. J. Phys. B30, 601 (1980)
P.A. Monson, M. Rigby: Mol. Phys. 39, 977 (1980)
T. Boublik, I. Nezbeda: Czech. J. Phys. B30, 121 (1980)
J. Pavlicek, I. Nezbeda, T. Boublik: Czech. J. Phys. B29, 1061 (1979)
I. Nezbeda, T. Boublik: Czech. J. Phys. B30, 953 (1980)
I. Aviram, D.J. Tildesley, W.B. Streett: Mol. Phys. 34, 885 (1977)
B.C. Freasier, D. Jolly, R.J. Bearman: Mol. Phys. 31, 255 (1976)
B.C. Freasier: Chem. Phys. Lett. 35, 280 (1975)
I. Nezbeda, W.R. Smith, T. Boublik: Mol. Phys. 37, 985 (1979)
D.J. Tildesley, W.B. Streett: Mol. Phys. 41, 85 (1980)
B.C. Freasier: Mol. Phys. 39, 1273 (1980)
P. Cummings, I. Nezbeda, W.R. Smith, G. Morris: Mol. Phys. 43, 1471 (1981)
W.B. Streett, D.J. Tildesley: Proc. Roy. Soc. A348, 485 (1976)
W.B. Streett, D.J. Tildesley: J. Chem. Phys. 68, 1275 (1978)
I. Aviram, D.J. Tildesley: Mol. Phys. 35, 365 (1978)
M. Wojcik, K.E. Gubbins, J.G. Powles: Mol. Phys. 45, 1209 (1982)
G. Fiorese: J. Chem. Phys. 73, 6308 (1980)
G. Fiorese: J. Chem. Phys. 75, 1427 (1981)
G. Fiorese: J. Chem. Phys. 75, 4747 (1981)
G. Stell, G.N. Patey, J.S. Høye: Advances in Chemical Physics, Vol.48, (Wiley, New York 1981) pp.183–328
B.J. Aider, E.L. Pollock: Ann. Rev. Phys. Chem. 32, 311 (1981)
M. Neumann, O. Steinhauser: Mol. Phys. 39, 437 (1980)
G.N. Patey, D. Levesque, J.J. Weis: Mol. Phys. 38, 219 (1979)
D.J. Adams: Mol. Phys. 40, 1261 (1980)
K.C. Ng, J.P. Valleau, G.M. Torrie, G.N. Patey: Mol. Phys. 38, 781 (1979)
G.N. Patey, D. Levesque, J.J. Weis: Mol. Phys. 38, 1635 (1979)
G. Bossis: Mol. Phys. 38, 2023 (1979)
G. Bossis, B. Quentrec, C. Brot: Mol. Phys. 39, 1233 (1980)
C. Brot, G. Bossis, C. Hesse-Bezot: Mol. Phys. 40, 1053 (1980)
G. Bossis, C. Brot: Mol. Phys. 43, 1095 (1981)
J.M. Caillol, D. Levesque, J.J. Weis: Mol. Phys. 44, 733 (1981)
D.J. Adams, E.M. Adams, G.J. Hills: Mol. Phys. 38, 387 (1979)
E.L. Pollock, B.J. Alder: Physica 102A, 1 (1980)
D.J. Adams, E.M. Adams: Mol. Phys. 42, 907 (1981)
K.S. Shing, K.E. Gubbins: Mol. Phys. 45, 129 (1982)
F.J. Vesely: Chem. Phys. Lett. 56, 390 (1978)
E.L. Pollock, B.J. Aider, G.N. Patey: Physica 108A, 14 (1981)
G.N. Patey, J.P. Valleau: Chem. Phys. Lett. 58, 157 (1978)
G.N. Patey, G.M. Torrie, J.P. Valleau: J. Chem. Phys. 71, 96 (1979)
M.S. Wertheim: Mol. Phys. 37, 83 (1979)
O. Steinhauser: Mol. Phys. 46, 827 (1982)
G.P. Morris, P.T. Cummings: Mol. Phys. 45, 1099 (1982)
G.P. Morris: Mol. Phys. 47, 833 (1982)
B. Jönsson, G. Karlström, S. Romano: J. Chem. Phys. 74, 2896 (1981)
C.S. Murthy, K. Singer, I.R. McDonald: Mol. Phys. 44, 135 (1981)
O. Steinhauser, M. Neumann: Mol. Phys. 37, 1921 (1979)
D.J. Tildesley, P.A. Madden: Mol. Phys. 42, 1137 (1981)
O. Steinhauser, M. Neumann: Mol. Phys. 40, 115 (1980)
I.R. McDonald, D.G. Bounds, M.L. Klein: Mol. Phys. 45, 521 (1982)
S. Murad, K.E. Gubbins: Mol. Phys. 39, 271 (1980)
S. Murad, D.J. Evans, K.E. Gubbins, W.B. Streett, D.J. Tildesley: Mol. Phys. 37, 725 (1979)
R.H. Kincaid, H.A. Scheraga: J. Phys. Chem. 86, 838 (1982)
S.I. Sandler, M.G. Lombardo, D.S.H. Wong, A. Habenschuss, A.H. Narten: J. Chem. Phys. 77, 2144 (1982)
J.P. Ryckaert, A. Bellemans: Chem. Phys. Lett. 30, 123 (1975)
J.P. Ryckaert, A. Bellemans: Discuss. Faraday Soc. 66, 95 (1978)
W.F. Van Gunsteren, H.J.C. Berendsen, J.A.C. Rullmann: Mol. Phys. 44, 69 (1981)
T.A. Weber: J. Chem. Phys. 69, 2347 (1978)
W.L. Jorgensen: J. Am. Chem. Soc. 103, 677 (1981)
W.L. Jorgensen, R.C. Binning, Jr., B.Bigoot: J. Am. Chem. Soc. 103, 4393 (1981)
W.L. Jorgensen: J. Am. Chem. Soc. 103, 4721 (1981)
W.L. Jorgensen: J. Chem. Phys. 77, 5757 (1982)
T.A. Weber: J. Chem. Phys. 70, 4277 (1979)
W.L. Jorgensen: J. Am. Chem. Soc. 102, 543 (1980)
W.L. Jorgensen: J. Am. Chem. Soc. 103, 341 (1981)
W.L. Jorgensen, M. Ibrahim: J. Am. Chem. Soc. 104, 373 (1982)
W.L. Jorgensen: J. Am. Chem. Soc. 103, 345 (1981)
D.S.-H. Wong, S.I. Sandler: Mol. Phys. 45, 1193 (1982)
W.L. Jorgensen, B. Bigot: J. Phys. Chem. 86, 2867 (1982)
W.L. Jorgensen, M. Ibrahim: J. Am. Chem. Soc. 103, 3976 (1981)
J. Chandrasekhar, W.L. Jorgensen: J. Chem. Phys. 77, 5073 (1982)
M.L. Klein, I.R. McDonald: J. Chem. Phys. 71, 298 (1979)
M.L. Klein, I.R. McDonald, R. Righini: J. Chem. Phys. 71, 3673 (1979)
A. Hinchliffe, D.G. Bounds, M.L. Klein, R. Righini: J. Chem. Phys. 74, 1211 (1981)
M.L. Klein, I.R. McDonald: J. Chem. Phys. 74, 4214 (1981)
M.L. Jorgensen, M. Ibrahim: J. Am. Chem. Soc. 102, 3309 (1980)
R.H. Kincaid, H.A. Scheraga: J. Phys. Chem. 86, 833 (1982)
W.L. Jorgensen: J. Am. Chem. Soc. 100, 7824 (1978)
W.L. Jorgensen: J. Chem. Phys. 70, 5888 (1979)
M.L. Klein, I.R. McDonald: J. Chem. Phys. 71, 298 (1979)
J.G. Powles, W.A.B. Evans, E. Grath, K.E. Gubbins, S. Murad: Mol. Phys. 38, 893 (1979)
S. Murad, K.E. Gubbins, J.G. Powles: Mol. Phys. 40, 253 (1980)
I.R. McDonald, S.F. O’Shea; D.G. Bounds, M.L. Klein: J. Chem. Phys. 72, 5710 (1980)
M.L. Klein, I.R. McDonald: Mol. Phys. 42, 243 (1981)
M.L. Klein, I.R. McDonald: Chem. Phys. Lett. 80, 76 (1981)
F.H. Stillinger, T.A. Weber: J. Chem. Phys. 76, 3131 (1982)
R.O. Watts: Chem. Phys. 26, 367 (1977)
H.L. Lemberg, F.H. Stillinger: J. Chem. Phys. 62, 1677 (1975)
A. Rahman, F.H. Stillinger, H.L. Lemberg: J. Chem. Phys. 63, 5223 (1975)
F.H. Stillinger, A. Rahman: J. Chem. Phys. 68, 666 (1978)
F.H. Stillinger: Israel J. Chem. 14, 130 (1975)
F.H. Stillinger, C.W. David: J. Chem. Phys. 69, 1473 (1978)
L.L. Shipman, A.W. Burgess, H.A. Scheraga: Proc. Natl. Acad. Sci. 72, 543 (1975)
J. Snir, R.A. Nemenoff, H.A. Scheraga: J. Phys. Chem. 82, 2497 (1978)
W.L. Jorgensen: J. Am. Chem. Soc. 103, 335 (1981)
S.F. O’Shea, P.R. Tremaine: J. Phys. Chem. 84, 3304 (1980)
R.W. Impey, M.L. Klein, I.R. McDonald: J. Chem. Phys. 74, 647 (1981)
R.W. Impey, P.A. Madden, I.R. McDonald: Mol. Phys. 46, 513 (1982)
W.L. Jorgensen: J. Chem. Phys. 77, 4156 (1982)
F.H. Stillinger, A. Rahman: J. Chem. Phys. 57, 1281 (1972)
F.H. Stillinger, A. Rahman: J. Chem. Phys. 60, 1545 (1974)
D.C. Rapaport, H.A. Scheraga: Chem. Phys. Lett. 78, 491 (1981)
C. Pangali, M. Rao, B.J. Berne: Mol. Phys. 40, 661 (1980)
H. Kistenmacher, H. Popkie, E. Clementi, R.O. Watts: J. Chem. Phvs. 60, 4455 (1974)
G.C. Lie, E. Clementi: J. Chem. Phys. 62, 2195 (1975
P. Barnes, J.L. Finney, J.D. Nicholas, J.E. Quinn: Nature 282, 459 (1979)
S. Swaminathan, D.L. Beveridge: J. Am. Chem. Soc. 99, 8392 (1977)
M. Mezei, S. Swaminathan, D.L. Beveridge: J. Chem. Phys. 71, 3366 (1979)
J.A. Barker, R.O. Watts: Chem. Phys. Lett. 3, 144 (1969)
R.O. Watts: Mol. Phys. 28, 1069 (1974)
J.R. Reimers, R.O. Watts, M.L. Klein: Chem. Phys. 64, 95 (1982)
G.C. Lie, E. Clementi, M. Yoshimine: J. Chem. Phys. 64, 2314 (1976)
J.C. Owicki, H.A. Scheraga: J. Am. Chem. Soc. 99, 7403 (1977)
W.L. Jorgensen: J. Am. Chem. Soc. 101, 2016 (1979)
W.L. Jorgensen: Chem. Phys. Lett. 70, 326 (1980)
R.A. Nemenoff, J. Snir, H.A. Scheraga: J. Phys. Chem. 82, 2504 (1978)
F.T. Marchese, P.K. Mehrotra, D.L. Beveridge: J. Phys. Chem. 85, 1 (1981)
P.H. Berens, D.H.J. Mackey, G.M. White, K.R. Wilson: J. Chem. Phys. 79, 2375 (1983)
H.J.C. Berendsen, J.P.M. Postma, W.F. van Gusteren, J. Hermans: “Interaction models for water in relation to protein hydration”, in Intermolecular Forces, ed. by B. Pullmann (Reidel, 1981) pp.331–342
R.W. Impey, P.A. Madden, I.R. McDonald: Chem. Phys. Lett. 88, 589 (1982)
A. Rahman, F.H. Stillinger: J. Chem. Phys. 55, 3336 (1971)
M. Mezei, D.L. Beveridge: J. Chem. Phys. 76, 593 (1982)
O. Steinhauser: Mol. Phys. 45, 335 (1982)
M.L. Klein, I.R. McDonald, B.J. Berne, M. Rao, D.L. Beveridge, P.K. Mehrotra: J. Chem. Phys. 71, 3889 (1979)
F.H. Stillinger, A. Rahman: J. Chem. Phys. 61, 4973 (1974)
A. Ben-Nairn: In Water and Aqueous Solutions (Plenum, New York 1974)
D.W. Rebertus, B.J. Berne, D. Chandler: J. Chem. Phys. 70, 3395 (1979)
J.S. Rowlinson: Trans. Faraday Soc. 47, 120 (1951)
R.O. Watts: Chem. Phys. 57, 185 (1981)
A. Ben-Nairn, F.H. Stillinger: “Aspects of the statistical-mecanical theory of water” in Structure and Transport Processes in Water and Aqueous Solutions, ed. by R.A. Home (Wiley-Interscience, New York 1972) Chap.8
A. Rahman, F.H. Stillinger: J. Am. Chem. Soc. 95, 7943 (1973)
A. Geiger, F.H. Stillinger, A. Rahman: J. Chem. Phys. 70, 4185 (1979)
F. Hirata, P.J. Rossky: J. Chem. Phys. 74, 6867 (1981)
H. Popkie, H. Kistenmacher, E. Clementi: J. Chem. Phys. 59, 1325 (1973)
O. Matsuoka, M. Yoshimine, E. Clementi: J. Chem. Phys. 64, 1351 (1976)
W.L. Jorgensen: Chem. Phys. Lett. 92, 405 (1982)
M. Mezei, S. Swaminathan, D.L. Beveridge: J. Am. Chem. Soc. 100, 3255 (1978)
W.L. Jorgensen: J. Am. Chem. Soc. 101, 2011 (1979)
I.R. McDonald, M.L. Klein: J. Chem. Phys. 68, 4875 (1978)
M.D. Morse, S.A. Rice: J. Chem. Phys. 76, 650 (1982)
F. Stillinger: Adv. Chem. Phys. 31, 1 (1975)
P. Barnes: “Machine simulation of water”, in Progress in Liquid Physics, ed. by C.A. Croxton (Wiley, Chichester 1978) p.391
D.W. Wood: “Computer simulation of water and aqueous solutions”, in Water, A. Comprehensive Treatise, ed. by F. Franks (Plenum, New York 1979) Chap.6, pp.279–436
G. Nementhy, W.J. Peer, H.A. Scheraga: Ann. Rev. Biophys. Bioeng. 10, 459 (1981)
D.L. Beveridge, M. Mezei, P.K. Mehrotra, R.T. Marchese, G. Ravishanker, T.R. Vasu, S. Swaminathan: “Monte Carlo computer simulation studies of the equilibrium properties and structure of liquid water”, in Molecular-Based Study and Prediction of Fluid Properties, ed. by J.M. Haile and G.A. Mansoori (American Chemical Society, Washington, DC 1983)
M.R. Mruzik: Chem. Phys. Lett. 48, 171 (1977)
F.F. Abraham: J. Chem. Phys. 61, 1221 (1974)
W. Bol: Mol. Phys. 45, 605 (1982)
K. Okazaki, S. Nosé, Y. Kataoka, T. Yamamoto: J. Chem. Phys. 75, 5864 (1981)
F.H. Stillinger: Science 209, 451 (1980)
A.H. Narten, H.A. Levy: J. Chem. Phys. 53, 2263 (1971)
M. Mezei, D.L. Beveridge: J. Chem. Phys. 74, 622 (1981)
M.D. Danford, H.A. Levy: J. Am. Chem. Soc. 84, 3965 (1962)
H.S. Frank, W.Y. Wen: Discuss. Faraday Soc. 24, 133 (1957)
L. Pauling: In Hydrogen Bonding, ed. by D. Hadzi and H.W. Thompson (Pergamon, London 1959) pp.1–5
G. Nemethy, H.A. Scheraga: J. Chem. Phys. 36, 3382 (1962)
M.G. Sceats, M. Stavola, S.A. Rice: J. Chem. Phys. 70, 3927 (1979)
G.M. Bell: J. Phys. C5, 889 (1972)
P.D. Fleming, G.H. Gibbs: J. Stat. Phys. 10, 157, 351 (1974)
D.E. O’Reilly: Phys. Rev. A7, 1659 (1973)
O. Weres, S.A. Rice: J. Am. Chem. Soc. 94, 8983 (1972)
A.H. Narten, M.D. Danford, H.A. Levy: Discuss. Faraday Soc. 43, 97 (1967)
A.H. Narten, H.A. Levy: J. Chem. Phys. 55, 2263 (1971)
F. Hadju, S. Lengyel, G. Pálinkás: J. Appl. Crystallogr. 9, 134 (1976)
D.I. Page, J.G. Powles: Molec. Phys. 21, 901 (1971)
J.G. Powles, J.C. Dore, D.I. Page: Mol. Phys. 24, 1025 (1972)
A.H. Narten: J. Chem. Phys. 56, 5681 (1972)
G. Walford, J.H. Clarke, J.C. Dore: Mol. Phys. 33, 25 (1977)
G. Walford, J.C. Dore: Mol. Phys. 34, 21 (1977)
I.P. Gibson, J.C. Dore, quoted by J.C. Dore: Faraday Discussions Chem. Soc. 66, 82 (1978)
N. Ohtomo, K. Arakawa: Bull. Chem. Soc. Japan 51, 1649 (1978)
N. Ohtomo, K. Arakawa: Bull. Chem. Soc. Japan 52, 2755 (1979)
N. Ohtomo, K. Tokiwano, K. Arakawa: Bull. Chem. Soc. Japan 54, 1802 (1981)
A.Y. Wu, E. Whalley, G. Dolling: Chem. Phys. Lett. 84, 433 (1981)
A.Y. Wu, E. Whalley, G. Dolling: Mol. Phys. 47, 603 (1982)
P.A. Egelstaff, J.A. Polo, J.H. Root, L.J. Hahn, S.H. Chen: Phys. Rev. Lett. 47, 1733 (1981)
A.K. Soper, R.N. Silver: Phys. Rev. Lett. 49, 471 (1982)
G.A. Gaballa, G.W. Neilson: Mol. Phys. 46, 211 (1982)
E. Kálmán, G. Pálinkas, P. Kovács: Mol. Phys. 34, 505 (1977)
A.H. Narten, W.E. Thiessen, L. Blum: Science 217, 1033 (1982)
D. Hankins, J.W. Moskowitz, F.H. Stillinger: J. Chem. Phys. 53, 4544 (1970)
D. Hankins, J.W. Moskowitz, F.H. Stillinger: -erratum: J. Chem. Phys. 59, 995 (1973)
H. Kistenmacher, G.C. Lie, H. Popkie, E. Clementi: J. Chem. Phys. 61, 546 (1974)
J.E. Del Bene, J.A. Pople: J. Chem. Phys. 58, 3605 (1973)
B.R. Lentz, H.A. Scheraga: J. Chem. Phys. 58, 5296 (1973)
E. Clementi, H. Kistenmacher, W. Kolos, S. Romano: Theor. Chim. Acta 55, 287 (1980)
W. Kolos: Theor. Chim. Acta 51, 219 (1979)
E. Clementi, W. Kolos, G.C. Lie, G. Ranghino: Int. J. Quant. Chem. 17, 377 (1980)
P. Habitz, P. Bagus, P. Siegbahn, E. Clementi: Int. J. Quant. Chem. 23, 1803 (1983)
P.A. Egelstaff, J.H. Root: Chem. Phys. Lett. 91, 96 (1982)
A.J.C. Ladd: Mol. Phys. 33, 1039 (1977)
G.N. Sarkisov, V.G. Dashevsky, G.G. Malenkov: Mol. Phys. 27, 1249 (1974)
A. Geiger, A. Rahman, F.H. Stillinger: J. Chem. Phys. 70, 263 (1979)
S. Okazaki, K. Nakanishi, H. Touhara, Y. Adachi: J. Chem. Phys. 71, 2421 (1979)
S. Okazaki, K. Nakanishi, H. Touhara, N. Watanabe, Y. Adachi: J. Chem. Phys. 74, 5863 (1981)
C. Pangali, M. Rao, B.J. Berne: J. Chem. Phys. 71, 2975 (1979)
C. Pangali, M. Rao, B.J. Berne: J. Chem. Phys. 71, 2982 (1979)
D.C. Rapaport, H.A. Scheraga: J. Phys. Chem. 86, 873 (1982)
G. Alagona, A. Tani: J. Chem. Phys. 72, 580 (1980)
V.G. Dashevsky, G.N. Sarkisov: Mol. Phys. 27, 1271 (1974)
J.C. Owicki, H.A. Scheraga: J. Am. Chem. Soc. 99, 7413 (1977)
S. Swaminathan, S.W. Harrison, D.L. Beveridge: J. Am. Chem. Soc. 100, 5705 (1978)
S. Swaminathan, D.L. Beveridge: J. Am. Chem. Soc. 101, 5832 (1979)
G. Bous, E. Clementi: J. Chem. Phys. Lett. 82, 147 (1981)
G. Bolis, G. Corongiu, E. Clementi: Chem. Phys. Lett. 86, 299 (1982)
P.J. Rossky, M. Karplus: J. Am. Chem. Soc. 101, 1913 (1979)
P.K. Mehrotra, D.L. Beveridge: J. Am. Chem. Soc. 102, 4287 (1980)
P.J. Rossky, M. Karplus, A. Rahman: Biopolymers 18, 825 (1979)
L. Pratt, D. Chandler: J. Chem. Phys. 67, 3683 (1977)
S. Goldman: J. Chem. Phys. 74, 5851 (1981)
A. Geiger: Ber. Bunsenges. Phys. Chem. 85, 32 (1981)
M. Mezei, D.L. Beveridge: J. Chem. Phys. 74, 6902 (1981)
M. Rao, B.J. Berne: J. Phys. Chem. 85, 1498 (1981)
J. Chandrasekar, W. Jorgensen: J. Chem. Phys. 77, 5080 (1982)
K. Heinziger, P.C. Vogel: Z. Naturforsch. 29a, 1164 (s1974)
K. Heinziger, P.C. Vogel: Z. Naturforsch. 31a, 463 (1976)
K. Heinziger: Z. Naturforsch. 31a, 1073 (1976)
P.C. Vogel, K. Heinziger: Z. Naturforsch. 30a, 789 (1975)
P.C. Vogel, K. Heinziger: Z. Naturforsch. 31a, 476 (1976)
G. Pálinkás, W.O. Riede, K. Heinziger: Z. Naturforsch. 32a, 1137 (1977)
P. Bopp, W. Dietz, K. Heinziger: Z. Naturforsch. 34a, 1424 (1979)
Gy.I. Szász, K. Heinziger, G. Pálinkás: Chem. Phys. Lett. 78, 194 (1981)
Gy.I. Szász, K. Heinziger: Z. Naturforsch. 34a, 840 (1979)
W. Dietz, W.O. Riede, K. Heinziger: Z. Naturforsch. 37a, 1038 (1982)
Gy.I. Szász, W. Dietz, K. Heinziger, G. Pálinkás, T. Radnai: Chem. Phys. Lett. 92, 388 (1982)
R.O. Watts, E. Clementi, J. Fromm: J. Chem. Phys. 61, 2550 (1974)
E. Clementi, R. Barsotti: Theoret. Chim. Acta 43, 101 (1976)
E. Clementi, R. Barsotti: Chem. Phys. Lett. 59, 21 (1978)
E. Clementi, G. Corongiu, B. Jönsson, S. Romano: J. Chem. Phys. 72, 260 (1980)
S. Engström, B. Jönsson: Mol. Phys. 43, 1235 (1981)
J. Fromm, E. Clementi, R.O. Watts: J. Chem. Phys. 62, 1388 (1975)
R.O. Watts: Mol. Phys. 32, 659 (1976)
H. Kistenmacher, H. Popkie, E. Clementi: J. Chem. Phys. 61, 799 (1974)
CL. Briant, J.J. Burton: J. Chem. Phys. 64, 2888 (1976)
M.R. Mruzik, F.F. Abraham, D.E. Schreiber, G.M. Pound: J. Chem. Phys. 64, 481 (1976)
A. Banerjee, R. Shepard, J. Simons: J. Chem. Phys. 73, 1814 (1980)
E. Clementi, G. Corongiu, F. Lelj: J. Chem. Phys. 70, 3726 (1979)
W.K. Lee, E.W. Prohofsky: J. Chem. Phys. 75, 3040 (1981)
Gy. I. Szász, K. Heinziger, W.O. Riede: Z. Naturforsch. 36a, 1067 (1981)
P. Bopp, K. Heinziger, G. Jancso: Z. Naturforsch. 32a, 620 (1977)
J.E. Enderby, G.W. Neilson: Rep. Progr. Phys. 44, 593 (1981)
G. Pálinkás, T. Radnai, Gy.I. Szász, K. Heinziger: J. Chem. Phys. 74, 3522 (1981)
T. Radnai, G. Pálinkás, Gy.I. Szász, K. Heinziger: Z. Naturforsch. 36a, 1076 (1981)
G. Pálinkás, T. Radnai, W. Dietz, Gy.I. Szász, K. Heinziger: Z. Naturforsch. 37a, 1049 (1982)
A.K. Soper, G.W. Neilson, J.E. Enderby, R.A. Howe: J. Phys. C10, 1793 (1977)
M. Neumann, F.J. Vesely, O. Steinhauser, P. Schuster: Mol. Phys. 35, 841 (1978)
M. Neumann, F.J. Vesely, O. Steinhauser, P. Schuster: Mol. Phys. 37, 1725 (1979)
B.J. Costa Cabrai, D. Rinaldi, J.C. Rivail: Chem. Phys. Lett. 93, 157 (1982)
S. Romano, E. Clementi: Gazz. Chim. Ital. 108, 319 (1978)
S. Romano, E. Clementi: Int. J. Quantum Chem. 14, 839 (1978)
S. Romano, E. Clementi: Int. J. Quantum Chem. 17, 1007 (1980)
S. Romano: Int. J. Quantum Chem. 20, 921 (1981)
C.W. David: Chem. Phys. Lett. 78, 337 (1981)
J.M. Goodfellow: Proc. Nat. Acad. Sci. USA 79, 4977 (1982)
J.A. McCammon, B.R. Gelin, M. Karplus: Nature 267, 585 (1977)
J.A. McCammon, P.G. Wolynes, M. Karplus: Biochemistry 18, 927 (1979)
A.T. Hagler, J. Moult: Nature 272, 222 (1978)
E. Clementi, G. Corongiu, M. Gratarola, P. Habitz, C. Lupo, P. Otto, D. Vercauteren: Int. J. Quantum Chem.: Quantum Chemistry Symposium 16, 409 (1982)
W.K. Lee, E.W. Prohofsky: Chem. Phys. Lett. 85, 98 (1982)
E. Clementi, G. Corongiu: J. Chem. Phys. 72, 3979 (1980)
E. Clementi, G. Corongiu: Int. J. Quant. Chem. 16, 897 (1979)
E. Clementi, G. Corongiu: Biopolymers 18, 2431 (1979)
E. Clementi, G. Corongiu: Biopolymers 20, 551 (1980)
E. Corongiu, E. Clementi: Biopolymers 20, 2427 (1981)
E. Clementi, G. Corongiu: Biopolymers 21, 763 (1982)
E. Clementi, G. Corongiu: In Biomolecular Stereodynamics, ed. by R. Sarma (Adenine, New York 1981) pp.209–259
E. Clementi, G. Gorongiu: IBM Research Rep. POK-04 (Sept. 1981)
CA. Croxton: Statistical Mechanics of the Liquid Surface (Wiley, New York 1980)
J.S. Rowlinson, B. Widom: Molecular Theory of Capillarity (Clarendon Press, Oxford 1982)
F.F. Abraham: Rep. Prog. Phys. 45, 1113 (1982)
C Ebner, M.A. Lee, W.F. Saam: Phys. Rev. A21, 959 (1980)
M.H. Kalos, J.K. Perçus, M. Rao: J. Stat. Phys. 17, 111 (1977)
M. Rao, B.J. Berne, J.K. Percus, M.H. Kalos: J. Chem. Phys. 71, 3802 (1979)
M. Rao, B.J. Berne: Mol. Phys. 37, 455 (1978)
F.F. Abraham: J. Chem. Phys. 72, 1412 (1980)
S.M. Thompson, K.E. Gubbins: J. Chem. Phys. 70, 4947 (1980)
S.M. Thompson, K.E. Gubbins: J. Chem. Phys. 74, 6467 (1981)
T.A. Weber, E. Helfand: J. Chem. Phys. 72, 4014 (1980)
C.Y. Lee, H.L. Scott: J. Chem. Phys. 73, 4591 (1980)
H.L. Scott, C.Y. Lee: J. Chem. Phys. 73, 5351 (1980)
J. Miyazaki, J.A. Barker, G.M. Pound: J. Chem. Phys. 64, 3364 (1976)
J.P. Badiali, M.L. Rosinberg, D. Levesque, J.J. Weis: J. of Phys. C16, 2183 (1983)
M.P. d’Evelyn, S. Rice: Phys. Rev. Lett. 47, 1844 (1981)
F.F. Abraham, Y. Singh: J. Chem. Phys. 67, 2384 (1977)
F.F. Abraham, Y. Singh: J. Chem. Phys. 68, 4767 (1978)
F.F. Abraham: J. Chem. Phys. 68, 3713 (1978)
I.K. Snook, D. Henderson: J. Chem. Phys. 68, 2134 (1978)
J.R. Grigera: J. Chem. Phys. 72, 3439 (1980)
I.K. Snook, W.J. Van Megen: J. Chem. Phys. 70, 3099 (1979)
S. Toxvaerd: J. Chem. Phys. 74, 1998 (1981)
J.N. Cape: J. Chem. Soc. Faraday Trans II 78, 317 (1982)
D.E. Sullivan, D. Levesque, J.J. Weis: J. Chem. Phys. 72, 1170 (1980)
W.J. Van Megen, I.K. Snook: J. Chem. Soc. Faraday Trans II 75, 1095 (1978)
I.K. Snook, W.J. Van Megen: J. Chem. Phys. 72, 2907 (1980)
W.J. Van Megen, I.K. Snook: J. Chem. Phys. 74, 1409 (1981)
I.K. Snook, W.J. Van Megen: J. Chem. Phys. 75, 4738 (1981)
D.E. Sullivan, R. Barker, C.G. Gray, B. Streett, K.E. Gubbins: Mol. Phys. 44, 597 (1981)
B. Jönsson: Chem. Phys. Lett. 82, 520 (1981)
S. Toxvaerd, E. Praestgaard: J. Chem. Phys. 67, 5291 (1977)
J.P. Hansen, L. Verlet: Phys. Rev. 184, 151 (1969)
J.N. Cape, L.V. Woodcock: J. Chem. Phys. 73, 2420 (1980)
A.J.C. Ladd, L.V. Woodcock: Mol. Phys. 36, 611 (1978)
B. Borstnik, A. Azman: Z. Naturforsch. 339, 1557 (1978)
G.M. Torrie, J.P. Valleau: Chem. Phys. Lett. 65, 343 (1979)
G.M. Torrie, J.P. Valleau: J. Chem. Phys. 73, 5807 (1980)
G.M. Torrie, J.P. Valleau: J. Phys. Chem. 86, 3251 (1982)
G.M. Torrie, J.P. Valleau, G.N. Patey: J. Chem. Phys. 76, 4615 (1982)
C.W. Outhwaite, L.B. Bhuiyan, S. Levine: J. Chem. Soc. Faraday Trans II 76, 1388 (1980)
W.J. Van Megen, I.K. Snook: J. Chem. Phys. 73, 4656 (1980)
I.K. Snook, W.J. Van Megen: J. Chem. Phys. 75, 4104 (1981)
B. Jönsson, H. Wennerström, B. Halle: J. Phys. Chem. 84, 2179 (1980)
Additional References with Titles
D.J. Adams: On the use of the Ewald summation in computer simulation. J. Chem. Phys. 78, 2585 (1983)
M.P. Allen, D. Frenkel, W. Gignac, J-P. McTague: A Monte Carlo simulation study of the two-dimensional melting mechanism. J. Chem. Phys. 78, 4206 (1983)
R. Bacquet, P.J. Rossky: Corrections to the HNC equation for associating electrolytes. J. Chem. Phys. 79, 1419 (1983)
A.F. Bakker, C. Bruin, F. van Dieren, H.J. Hilhorst: Molecular dynamics of 17000 Lennard-Jones particles. Phys. Lett. 93A, 67 (1982)
H.J. Böhm, I.R. McDonald, P.A. Madden: An effective pair potential for liquid acetonitrile. Mol. Phys. 49, 347 (1983)
P. Bopp, G. Jancsó, K. Heinziger: An improved potential for non-rigid water molecules in the liquid phase. Chem. Phys. Lett. 98, 129 (1983)
D.G. Bounds: On the MCY potential for liquid water. Chem. Phys. Lett. 96, 604 (1983)
H. Breitenfelder-Manske: The use of the superposition approximation in perturbation theories of liquids. Mol. Phys. 48, 209 (1983)
Ph. Choquard, J. Clerouin: Cooperative phenomena below melting of the one-component two-dimensional plasma. Phys. Rev. Lett. 50, 2086 (1983)
M. Claessens, M. Ferrario, J.P. Ryckaert: The structure of liquid benzene. Mol. Phys. 50, 217 (1983)
E. Clementi, P. Habitz: A new two-body water-water potential. J. Phys. Chem. 87, 2815 (1983)
D.F. Coker, J.R. Reimers, R.O. Watts: The infrared absorption spectrum of water. Aust. J. Phys. 35, 623 (1982)
M. Creutz: Microcanonical Monte Carlo simulation. Phys. Rev. Lett. 50, 1411 (1983)
T. Croxton, D.A. McQuarrie, G.N. Patey, G.M. Torrie, J.P. Valleau: Ionic solution near an uncharged surface with image forces. Can. J. Chem. 59, 1998 (1981)
M.P. d’Evelyn, S.A. Rice: Comment on the configuration space diffusion criterion for optimization of the force bias Monte Carlo method. Chem. Phys. Lett. 77, 630 (1981)
M.P. d’Evelyn, S.A. Rice: A study of the liquid-vapor interface of mercury: Computer simulation results. J. Chem. Phys. 78, 5081 (1983)
M.P. d’Evelyn, S.A. Rice: A pseudoatom theory for the liquid-vapor interface of simple metals: Computer simulation studies of sodium and cesium. J. Chem. Phys. 78, 5225 (1983)
S.W. De Leeuw, J.W. Perram, E.R. Smith: Simulation of electrostatic systems in periodic boundary conditions. III. Further theory and applications. Proc. Roy. Soc. London A388, 177 (1983)
P.A. Egelstaff, J.H. Root: The temperature dependence of the structure of water. Chem. Phys. 76, 405 (1983)
M.W. Evans, M. Ferrario: Computer simulation of the molecular dynamics of liquid dichloro-methane. Adv. Mol. Rel. Int. Proc. 24, 75 (1982)
M. Ferrario, M.W. Evans: Molecular dynamics computer simulation of liquid dichloro-methane. Chem. Phys. 72, 141 (1982)
M. Fixman: Direct simulation of the chemical potential. J. Chem. Phys. 78, 4223 (1983)
A. Fukumoto, A. Ueda, Y. Hiwatari: Molecular dynamics studies of superionic conductors. Interionic potential and ion-conducting phase. J. Phys. Soc. Japan 51, 3966 (1982)
G.A. Gaballa, G.W. Neilson: The effect of pressure on the structure of light and heavy water. Mol. Phys. 50, 97 (1983)
I.P. Gibson, J.C. Dore: Neutron diffractive studies of water. III Structural change as a function of temperature. Mol. Phys. 48, 1019 (1983)
S. Goldman: A simple new way to help speed up Monte Carlo convergence rates: Energy-scaled displacement Monte Carlo. J. Chem. Phys. 79, 3938 (1983)
Ü.M. Gonzáles Miranda, V. Torra: A molecular dynamics study of liquid sodium at 373 K. J. Phys. F: Met. Phys. 13, 281 (1983)
J. Gryko, S.A. Rice: The structure of the liquid-vapour interface of sodium caesium alloys. J. Phys. F: Met. Phys. 12, L245 (1982)
S. Gupta, J.M. Haile, W.A. Steele: Use of computer simulation to determine the triplet distribution function in dense fluids. Chem. Phys. 72, 425 (1982)
D.M. Heyes: Molecular dynamics simulations of restricted primitive model 1: 1 electrolytes. Chem. Phys. 69, 155 (1982)
C. Hoheisel, U. Deiters, K. Lucas: The extension of pure fluid thermodynamic properties to supercritical mixtures. A comparison of current theories with computer data over a large region of states. Mol. Phys. 49, 159 (1983)
W.L. Jorgensen, J. Chandrasekhar, J.D. Madura, R.W. Impey, M.L. Klein: Comparison of simple potential functions for simulating liquid water. J. Chem. Phys. 79, 926 (1983)
W.L. Jorgensen, J.D. Madura: Solvation and conformation of methanol in water. J. Am. Chem. Soc. 105, 1407 (1983)
R.H. Kincaid, H.A. Scheraga: Acceleration of converge in Monte Carlo simulations of aqueous solutions using the Metropolis algorithm. Hydrophobic hydration of methane. J. Comp. Chem. 3, 525 (1982)
P.N. Kusalik, S.F. O’Shea: Hard discs with embedded three dimensional quadrupoles. Mol. Phys. 49, 33 (1983)
S. Labik, I. Nezbeda: Fluid of general hard triatomic molecules II. Monte Carlo simulation results for a non-linear molecule model. Mol. Phys. 48, 97 (1983)
D. Levesque, J.J. Weis: Surface properties of the three-dimensional one-component plasma. J. Stat. Phys. 33, 549 (1983)
D. Levesque, J.J. Weis, G.N. Patey: Fluids of Lennard-Jones spheres with dipoles and tetrahedral quadrupoles. A comparison between computer simulation and theoretical results. Mol. Phys. 51, 333 (1984)
P. Linse, B. Jönsson: A Monte-Carlo study of the electrostatic interaction between highly charged aggregates. A test of the-cell model applied to micellar systems. J. Chem. Phys. 78, 3167 (1983)
M. Marchesi: Molecular dynamics simulation-of liquid water between two walls. Chem. Phys. Lett. 97, 224 (1983)
W.J. McNeil, W.G. Madden, A.D.J. Haymet, S.A. Rice: Triplet correlation functions in the Lennard-Jones fluid: Tests against molecular dynamics simulations. J. Chem. Phys. 78, 388 (1983)
P.A. Monson, W.A. Steele, W.B. Streett: Equilibrium properties of molecular fluids with charge distributions of quadrupolar symmetry. J. Chem. Phys. 78, 4126 (1983)
P.A. Monson, K.E. Gubbins: Equilibrium properties of the Gaussian overlap fluid. Monte Carlo simulation and thermodynamic perturbation theory. J. Phys. Chem. 87, 2852 (1983)
C.S. Murthy, K. Singer, R. Vallauri: Computer simulation of liquid chlorine. Mol. Phys. 49, 803 (1983)
M. Neumann, O. Steinhauser: On the calculation of the dielectric constant using the Ewald-Kornfeld tensor. Chem. Phys. Lett. 95, 417 (1983)
M. Neumann: Dipole moment fluctuation formulas in computer simulations of polar systems. Mol. Phys. 50, 841 (1983)
S. Okazaki, K. Nakanishi, H. Touhara: Computer experiments on aqueous solution. I. Monte Carlo calculation on the hydration of methanol in an infinitely dilute aqueous solution with a new water-methanol pair potential. J. Chem. Phys. 78, 454 (1983)
P. Perez, W.K. Lee, E.W. Prohofsky: Study of hydration of the Na ion using a polarizable water model. J. Chem. Phys. 79, 388 (1983)
G. Ravishanker, M. Mezei, D.L. Beveridge: Monte Carlo computer simulation study of the hydrophobic effect. Faraday Symposium 17 (1983)
F.H. Ree: Simple mixing rule for mixtures with exp-6 interactions. J. Chem. Phys. 78, 409 (1983)
F.H. Ree: Solubility of H2-He mixtures in fluid phases to 1 Gpa. J. Phys. Chem. 87, 2846 (1983)
R.O. Rosenberg, R. Mikkilineni, B.J. Berne: Hydrophobic effect on chain folding. The trans to gauche isomerization of n-butane in water. J. Am. Chem. Soc. 104, 7647 (1982)
L.F. Rull, S. Toxvaerd: The structure and thermodynamics of a solid-fluid interface II.J. Chem. Phys. 78, 3273 (1983)
W. Schreiner, K.W. Kratky: Finiteness effects in computer simulation of fluids with spherical boundary conditions. Mol. Phys. 50, 435 (1983)
K.S. Shing, K.E. Gubbins: The chemical potential in non-ideal liquid mixtures. Computer simulation and theory. Mol. Phys. 49, 1121 (1983)
O. Steinhauser: On the structure and dynamics of liquid benzene. Chem. Phys. 73, 155 (1982)
O. Steinhauser: On the orientational structure and dielectric properties of water. A comparison of ST2 and MCY potential. Ber. Bunsenges. Phys. Chem. 87, 128 (1983)
B. Svensson, B. Jönsson: On the mean spherical approximation (MSA) for colloidal systems. A comparison with results from Monte Carlo simulations. Mol. Phys. 50, 489 (1983)
J. Sys, S. Labik, A. Malijevsky: Parametrization of the radial distribution function and thermodynamic properties of the restricted primitive model of electrolyte solutions. Czech. J. Phys. B33, 763 (1983)
H. Tanaka, K. Nakanishi, N. Watanabe: Constant temperature molecular dynamics calculation on Lennard-Jones fluid and its application to water. J. Chem. Phys. 78, 2626 (1983)
W.E. Thiessen, A.H. Narten: Neutron diffraction study of light and heavy water mixtures at 25° C.J. Chem. Phys. 77, 2656 (1982)
S.M. Thompson, K.E. Gubbins, D.E. Sullivan, C.G. Gray: Structure of a diatomic fluid near a wall. II. Lennard-Jones fluid. Mol. Phys. 51, 21 (1984)
D.J. Tildesley, E. Enciso, P. Sevilla: Monte Carlo simulation and thermodynamic perturbation theory for mixtures of diatomic molecules. Chem. Phys. Lett. 100, 508 (1983)
Chr. Votava, R. Ahlrichs, A. Geiger: The HCl-HCl interaction: From quantum mechanical calculations to properties of the liquid. J. Chem. Phys. 78, 6841 (1983)
J.S. Whitehouse, D. Nicholson, N.G. Parsonage: A grand ensemble Monte Carlo study of krypton adsorbed on graphite. Mol. Phys. 49, 829 (1983)
M. Wojcik, K.E. Gubbins: Thermodynamics of hard dumbbell mixtures. Mol. Phys. 49, 1401 (1983)
J. Yao, R.A. Greenkorn, K.C Chao: Thermodynamic properties of Stockrmayer molecules by Monte Carlo simulation. J. Chem. Phys. 76, 4657 (1982)
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 1987 Springer-Verlag Berlin Heidelberg
About this chapter
Cite this chapter
Levesque, D., Weis, J.J., Hansen, J.P. (1987). Recent Developments in the Simulation of Classical Fluids. In: Binder, K. (eds) Applications of the Monte Carlo Method in Statistical Physics. Topics in Current Physics, vol 36. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-51703-7_2
Download citation
DOI: https://doi.org/10.1007/978-3-642-51703-7_2
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-17650-3
Online ISBN: 978-3-642-51703-7
eBook Packages: Springer Book Archive