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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 37, 1979 - Issue 3
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Original Articles

Molecular dynamics simulation of dense fluid methane

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Pages 725-736 | Received 13 Jul 1978, Published online: 23 Aug 2006

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PETERT. CUMMINGS, GEORGE JACKSON & JOHNS. ROWLINSON. (2002) Keith E. Gubbins: A celebration of statistical mechanics. Molecular Physics 100:13, pages 2003-2016.
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Jenö Nagy, DonaldF. Weaver & VedeneH. Smith$suffix/text()$suffix/text(). (1995) Ab initio methane dimer intermolecular potentials. Molecular Physics 85:6, pages 1179-1192.
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H. Schindler, R. Vogelsang, V. Staemmler, M.A. Siddiqi & P. Svejda. (1993) Ab initio intermolecular potentials of methane, nitrogen and methane + nitrogen and their use in Monte Carlo simulations of fluids and fluid mixtures. Molecular Physics 80:6, pages 1413-1429.
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F. Sokolić, Y. Guissani & B. Guillot. (1985) Molecular dynamics simulations of thermodynamic and structural properties of liquid SO2 . Molecular Physics 56:2, pages 239-253.
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H.J. Böhm, C. Meissner & R. Ahlrichs. (1984) Molecular dynamics simulation of liquid CH3F, CHF3, CH3Cl, CH3CN, CO2 and CS2 with new pair potentials. Molecular Physics 53:3, pages 651-672.
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MichaelP. Allen. (1984) A molecular dynamics simulation study of octopoles in the field of a planar surface. Molecular Physics 52:3, pages 717-732.
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M. Wojcik, K.E. Gubbins & J.G. Powles. (1982) The thermodynamics of symmetric two centre Lennard-Jones liquids. Molecular Physics 45:6, pages 1209-1225.
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DavidS.-H. Wong & StanleyI. Sandler. (1982) Monte Carlo simulation of liquid neopentane. Molecular Physics 45:6, pages 1193-1198.
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WilliamA. Steele. (1981) Perturbation theory for orientational time-correlation functions. Molecular Physics 43:1, pages 141-159.
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E.S. Severin & D.J. Tildesley. (1980) A methane molecule adsorbed on a graphite surface. Molecular Physics 41:6, pages 1401-1418.
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D.J. Tildesley. (1980) Perturbation theory for diatomic molecules using a non-spherical reference system. Molecular Physics 41:2, pages 341-360.
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D.J. Tildesley & W.B. Streett. (1980) An equation of state for hard dumbell fluids. Molecular Physics 41:1, pages 85-94.
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D.J. Tildesley, W.B. Streett & W.A. Steele. (1980) The mean squared force and mean squared torque in molecular liquids. Molecular Physics 39:5, pages 1169-1187.
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S. Murad & K.E. Gubbins. (1980) Structure factor of liquid vanadium tetrachloride. Molecular Physics 39:1, pages 271-275.
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J.G. Powles & G. Rickayzen. (1979) Quantum corrections and the computer simulation of molecular fluids. Molecular Physics 38:6, pages 1875-1892.
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A. A. Chialvo, Mohammed Houssa & P. T. Cummings. (2001) Molecular Dynamics Study of the Structure and Thermophysical Properties of Model sI Clathrate Hydrates. The Journal of Physical Chemistry B 106:2, pages 442-451.
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Yolanda Guevara, Ana Laura Benavides, Andrés F. Estrada-Alexanders & Manuel Romero. (2000) Phase Diagrams and Speed of Sound for Fluids of Polar Molecules with Tetrahedral Symmetry. The Journal of Physical Chemistry B 104:31, pages 7490-7495.
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A. V. Emel’yanenko & M. A. Osipov. (2000) Nematic-isotropic phase transition in polar liquid crystals. 2. Role of dispersion interactions. Crystallography Reports 45:3, pages 510-514.
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Kendall T. Thomson, Alon V. McCormick & H. Ted Davis. (2000) The effects of a dynamic lattice on methane self-diffusivity calculations in AlPO4-5. The Journal of Chemical Physics 112:7, pages 3345-3350.
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H. Stassen. (1999) On the pair potential in dense fluid methane. Journal of Molecular Structure: THEOCHEM 464:1-3, pages 107-119.
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I. Waldner, A. Bassen, H. Bertagnolli, K. Tödheide, G. Strauss & A. K. Soper. (1997) High-pressure neutron diffraction on fluid carbon tetrafluoride and interpretation by reverse Monte Carlo simulations. The Journal of Chemical Physics 107:24, pages 10667-10674.
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David H. Gay, Houfeng Dai & Donald R. Beck. (1991) Obtaining accurate pressure second virial coefficients for methane from an a b   i n i t i o pair potential . The Journal of Chemical Physics 95:12, pages 9106-9114.
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M. M. Szczȩśniak, G. Chal/asiński, S. M. Cybulski & S. Scheiner. (1990) Intermolecular potential of the methane dimer and trimer. The Journal of Chemical Physics 93:6, pages 4243-4253.
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M. Luckas, M. Ripke & K. Lucas. (1990) Prediction of the thermophysical properties of fluid methane from the SSR-MPA potential. Fluid Phase Equilibria 58:1-2, pages 35-50.
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Berthold Saager & Johann Fischer. (1990) Predictive power of effective intermolecular pair potentials: MD simulation results for methane up to 1000 MPa. Fluid Phase Equilibria 57:1-2, pages 35-46.
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Rong-Song Wu, Lloyd L. Lee & Jeffrey H. Harwell. (1989) Solution of reference interaction site model for mixtures of short-chain polyatomic molecules. The Journal of Chemical Physics 91:7, pages 4254-4264.
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Lloyd L. Lee. 1988. Molecular Thermodynamics of Nonideal Fluids. Molecular Thermodynamics of Nonideal Fluids 395 422 .
Martin Dove. 1988. Physical Properties and Thermodynamic Behaviour of Minerals. Physical Properties and Thermodynamic Behaviour of Minerals 501 590 .
S. Hess & W. Loose. 1988. Constitutive Laws and Microstructure. Constitutive Laws and Microstructure 93 114 .
D. Levesque, J. J. Weis & J. P. Hansen. 1987. Applications of the Monte Carlo Method in Statistical Physics. Applications of the Monte Carlo Method in Statistical Physics 37 91 .
N. Quirke. (1986) Molecular simulation: progress and prospects. Fluid Phase Equilibria 29, pages 283-306.
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A.D. Simmsons & P.T. Cummings. (1986) Non-equilibrium molecular dynamics simulation of dense fluid methane. Chemical Physics Letters 129:1, pages 92-98.
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G.M. van Waveren, J.P.J. Michels & N.J. Trappeniers. (1986) Molecular dynamics simulation of CH4 in the dense fluid phase. Physica B+C 139-140, pages 144-147.
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M. Page, E. S. Oran, J. P. Boris, D. Miller, R. E. Wyatt, H. Rabitz & B. A. Waite. (1985) A comparison of quantum, classical, and semiclassical descriptions of a model, collinear, inelastic collision of two diatomic molecules. The Journal of Chemical Physics 83:11, pages 5635-5646.
Crossref
Raymond D. Mountain & Alan C. Brown. (1985) Molecular dynamics study of the liquid and plastic phases of neopentane. The Journal of Chemical Physics 82:9, pages 4236-4242.
Crossref
William A. Steele. (1984) Perturbation approach to orientational memory functions: Comparison with simulations and experiment. Journal of Molecular Liquids 29:4, pages 209-229.
Crossref
H.J.V. Tyrrell & K.R. Harris. 1984. Diffusion in Liquids. Diffusion in Liquids 311 386 .
D. J. Tildesley. 1984. Molecular Liquids. Molecular Liquids 519 560 .
D. Levesque, J. J. Weis & J. P. Hansen. 1984. Applications of the Monte Carlo Method in Statistical Physics. Applications of the Monte Carlo Method in Statistical Physics 37 91 .
S. Yashonath & C.N.R. Rao. (1983) Plastic and glassy crystalline states of methane: A Monte Carlo simulation study. Chemical Physics Letters 101:6, pages 524-527.
Crossref
A. Gerschel. (1983) Characters of local dynamics and local structure inferred from far infra red spectroscopy. Journal of Molecular Liquids 25:1, pages 51-78.
Crossref
S. A. Dolgov, S. V. Yan'kov, S. Ermolaev & A. A. Uskov. (1983) Calculation of the structure of molecular liquids consisting of molecules of the type AB4, on the basis of the integral rism equations for atom-atom radial distribution functions. Journal of Structural Chemistry 24:2, pages 199-204.
Crossref
Robert H. Kincaid & Harold A. Scheraga. (2004) Acceleration of convergence in Monte Carlo simulations of aqueous solutions using the metropolis algorithm. Hydrophobic hydration of methane. Journal of Computational Chemistry 3:4, pages 525-547.
Crossref
Mauro Ferrario & Myron W. Evans. (1982) Molecular dynamics computer simulation of liquid dichloromethane. I. Equilibrium properties. Chemical Physics 72:1-2, pages 141-145.
Crossref
R. V. Gopala Rao & B. M. Satpathy. (1982) Liquid structure of vanadium tetrachloride from neutron diffraction study. Proceedings / Indian Academy of Sciences 91:3, pages 267-277.
Crossref
H. J. M. Hanley & Denis J. Evans. (1982) A thermodynamics for a system under shear. The Journal of Chemical Physics 76:6, pages 3225-3232.
Crossref
Andreas Heintz & R�diger N. Lichtenthaler. (1982) Liquid Structure and Thermodynamics of Alkane Mixtures. Angewandte Chemie International Edition in English 21:3, pages 184-197.
Crossref
Andreas Heintz & Rüdiger N. Lichtenthaler. (2006) Flüssigkeitsstruktur und Thermodynamik von Alkanmischungen. Angewandte Chemie 94:3, pages 170-183.
Crossref
R V Gopala Rao & R N Joarder. (1981) Structure and molecular correlation functions in liquid neopentane. Journal of Physics C: Solid State Physics 14:32, pages 4745-4752.
Crossref
P T Cummings, C G Gray & D E Sullivan. (1981) Auxiliary sites in the RISM approximation for molecular fluids. Journal of Physics A: Mathematical and General 14:6, pages 1483-1512.
Crossref
Denis J. Evans & H.J.M. Hanley. (1981) Soft-disc melting in small systems. Physics Letters A 83:7, pages 344-346.
Crossref
Anton Habenschuss, Elijah Johnson & A. H. Narten. (1981) X-ray diffraction study and models of liquid methane at 92 K. The Journal of Chemical Physics 74:9, pages 5234-5241.
Crossref
J. G. Gay & B. J. Berne. (1981) Modification of the overlap potential to mimic a linear site–site potential. The Journal of Chemical Physics 74:6, pages 3316-3319.
Crossref
J. H. Dymond & K. J. Young. (1980) Transport properties of nonelectrolyte liquid mixtures—I. Viscosity coefficients for n-alkane mixtures at saturation pressure from 283 to 378 K. International Journal of Thermophysics 1:4, pages 331-344.
Crossref
K.R. Harris & N.J. Trappeniers. (1980) The density dependence of the self-diffusion coefficient of liquid methane. Physica A: Statistical Mechanics and its Applications 104:1-2, pages 262-280.
Crossref
Manfred D. Zeidler. (2003) The Structure of Simple Molecular Liquids. Angewandte Chemie International Edition in English 19:9, pages 697-708.
Crossref
Manfred D. Zeidler. (1980) Struktur einfacher molekularer Flüssigkeiten. Angewandte Chemie 92:9, pages 700-712.
Crossref
David G. Bounds, Michael L. Klein & G. N. Patey. (1980) Molecular dynamics simulation of the plastic phase of solid methane. The Journal of Chemical Physics 72:10, pages 5348-5356.
Crossref
A. Yoshihara, A. Anderson, R.A. Aziz & C.C. Lim. (1980) Brillouin scattering and refractive index measurements on low temperature liquids. I. Methane, CH4 and CD4. Chemical Physics 48:2, pages 183-191.
Crossref
. (2010) Theoretische Chemie 1979. Nachrichten aus Chemie, Technik und Laboratorium 28:2, pages 84-86.
Crossref
Denis J. Evans. (1980) Enhancedt ?3/2 long-time tail for the stress-stress time correlation function. Journal of Statistical Physics 22:1, pages 81-90.
Crossref
Seamus F. O’Shea & Michael L. Klein. (1979) Orientational phases of classical octopoles on a triangular lattice and the adsorption of methane on graphite. The Journal of Chemical Physics 71:6, pages 2399-2403.
Crossref

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