Abstract
In statistical physics, the Monte-Carlo method is used in order to obtain reference equations of state to be able to evaluate the validity of theoretical methods such as perturbation theories or integral equations for molecular fluids. With the classical Metropolis algorithm, we determine the equation of state of two-center Lennard-Jones systems (l * = 0.3292 ; 0.63 ; 0.793) for four isotherms (T* = 5, 20, 100 et 300). The various convergence problems appearing in such calculations are pointed out. We compare these Monte-Carlo results with the isotherms obtained by the median potential treated with a Weeks-Chandler-Andersen type perturbation theory. N.B. This paper is a summary of the original paper destined to this meeting. The reader interested by much more details may ask the author for it.
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References
W.W.WOOD, J.J.ERPENBECK, Ann.Rev.Phys.Chem, 27, 319 (1976)
N.A.METROPOLIS et al., J.Chem.Phys., 21, 1087 (1953)
J.L. LEBOWITZ, E.M.WAISMAN On the equilibrium theory of fluids, the liquid state of matter Montroll-Lebowitz, North-Holland, (1982)
T.BOUBLIK, I.NEZBEDA, K.HLAVATY, Statistical thermodynamics of simple liquids and their mixtures, Elsevier, Amsterdam (1980)
J.P.HANSEN, I.R.McDONALD, Theory of simple liquids Academic Press, London (1976)
J.P.HANSEN, G.ZERAH, To be published
W.B.STREETT, K.E.GUBBINS, Ann.Rev.Phys.Chem, 28, 373 (1977)
L.VERLET, J.J.WEIS, Mol.Phys., 24, 5, 1013 (1972) Phys.Rev.A, 5, 2, 4 (1972)
M.S.SHAW,J.D.JOHNSON,B.L.HOLIAN,Phys.Rev.Lett.,50,15,1141 (1983)
J.L.LEBOWITZ, J.K.PERCUS, J.Chem.Phys., 79, 1, 443 (1983)
M.RAO, C.PANGALI, B.J.BERNE, Mol. Phys. 37, 6, 1773 (1979)
K.HUANG, Statistical Mechanics, Wiley, New York (1963)
K.BINDER, Monte-Carlo Methods in Statistical Physics (Topics in current physics) K.BINDER,Springer Verlag,Berlin (1979)
R.Y.RUBINSTEIN Simulation and the Monte-Carlo method. Wiley, New-York (1981)
D.LEVESQUE, J.J.WEIS, J.P.HANSEN Applications of the Monte-Carlo Method in Statistical Physics (Topics in current physics) K.BINDER,Springer Verlag,Berlin (1984)
W.B.STREETT, D.J.TILDESLEY, Proc.Roy.Soc.Lond., 348, 485 (1976) Proc.Roy.Soc.Lond., 355, 239 (1977)
D.CHANDLER, Ann.Rev.Phys.Chem, 29, 441 (1978)
L.VERLET, Phys.Rev., 159, 1, 159 (1967)
E.B.SMITH, B.H.WELLS. Mol. Phys. 53, 3, 701 (1984)
G.FIORESE, Thesis, Université Pierre et Marie Curie,ParisVI(1981)
F.KOHLER, N.QUIRKE, J.W.PERRAM, J.Chem.Phys., 71, 10, 4128 (1979)
J.FISCHER, J.Chem.Phys., 72, 10, 5371 (1980)
D.J.TILDESLEY, Mol.Phys., 41, 2, 341 (1980)
M.LOMBARDERO, J.L.F.ABASCAL, S.LAGO, Mol.Phys., 42, 4, 999 (1981)
I.NEZBEDA, W.R.SMITH, S.LABIK, J.Chem.Phys., 79, 12, 6242 (1983)
J.BAUTE, Thesis, Ecole Centrale des Arts et Manufactures Chatenay Malabry (1984)
F.H.REE, J.Chem.Phys., 76, 12, 6287 (1982)
J.A.POPLE, Proc.Roy.Soc.A, 221, 498 (1954)
F.KOHLER et al., Mol.Phys., 38, 6, 2057 (1979)
R.D.ETTERS, R.DANILOWICZ, W.ENGLAND. Phys.Rev.A,12,5,2199 (1975)
J.BAUTE, R.CHIRAT, 8th Symposium on Detonation Albuquerque, USA (1985)
H.C.ANDERSEN, D.CHANDLER, J.D.WEEKS J.Chem.Phys., 54, 5237 (1971) Phys.Rev.A, 4, 4, 1597 (1971)
R.CHIRAT, G.PITTION-ROSSILLON, 7th Symposium on Detonation Annapolis, USA (1981)
D.McGOWAN, J.D.JOHNSON, M.S.SHAW, J. Chem. Phys.,82,8,3765 (1985)
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Baute, J. (1985). Equation of state of molecular fluids. In: Alcouffe, R., Dautray, R., Forster, A., Ledanois, G., Mercier, B. (eds) Monte-Carlo Methods and Applications in Neutronics, Photonics and Statistical Physics. Lecture Notes in Physics, vol 240. Springer, Berlin, Heidelberg. https://doi.org/10.1007/BFb0049045
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DOI: https://doi.org/10.1007/BFb0049045
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