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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 46, 1982 - Issue 6
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Original Articles

Non-destructive molecular-dynamics simulation of the chemical potential of a fluid

J.G. Powles The Physics Laboratories, University of Kent, Canterbury, Kent, England
,
W.A.B. Evans The Physics Laboratories, University of Kent, Canterbury, Kent, England
&
N. Quirke Chemistry Department, Royal Holloway College, Egham, Surrey, England
Pages 1347-1370 | Received 22 Feb 1982, Accepted 24 Mar 1982, Published online: 11 Aug 2006

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Crossref
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Crossref
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Crossref
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Crossref
Mark J. Stevens & Gary S. Grest. (1995) Structure of soft-sphere dipolar fluids. Physical Review E 51:6, pages 5962-5975.
Crossref
Shaoyi Jiang & Kenneth S. Pitzer. (1995) Thermodynamic properties of mixtures of dipolar and quadrupolar hard spheres: Theory and simulation. The Journal of Chemical Physics 102:19, pages 7632-7640.
Crossref
R.L. Rowley, T.D. Shupe & M.W. Schuck. (1995) A direct method for determination of chemical potential from osmotic molecular dynamics simulations. Fluid Phase Equilibria 104, pages 159-171.
Crossref
J. G. Powles, B. Holtz & W. A. B. Evans. (1994) New method for determining the chemical potential for condensed matter at high density. The Journal of Chemical Physics 101:9, pages 7804-7810.
Crossref
. (1997) Measuring the properties of liquids by counting. Proceedings of the Royal Society of London. Series A: Mathematical and Physical Sciences 446:1928, pages 429-439.
Crossref
J. G. Powles, S. E. Baker & W. A. B. Evans. (1994) The chemical potential in atomically inhomogeneous fluids in external force fields by computer simulation. The Journal of Chemical Physics 101:5, pages 4098-4102.
Crossref
Mark J. Stevens & Gary S. Grest. (1994) Coexistence in dipolar fluids in a field. Physical Review Letters 72:23, pages 3686-3689.
Crossref
B. Guillot & Y. Guissani. (1993) A computer simulation study of the temperature dependence of the hydrophobic hydration. The Journal of Chemical Physics 99:10, pages 8075-8094.
Crossref
Juan J. Morales. (2004) Path integral theory: An improved simulation for the forces in semiclassic systems. Journal of Computational Chemistry 14:6, pages 728-735.
Crossref
Phil Attard. (1993) Simulation of the chemical potential and the cavity free energy of dense hard-sphere fluids. The Journal of Chemical Physics 98:3, pages 2225-2231.
Crossref
D. M. Heyes & P. J. Aston. (1992) Square-well and square-shoulder fluids: Simulation and equations of state. The Journal of Chemical Physics 97:8, pages 5738-5748.
Crossref
Sanat K. Kumar. (1992) A modified real particle method for the calculation of the chemical potentials of molecular systems. The Journal of Chemical Physics 97:5, pages 3550-3556.
Crossref
Juan J. de Pablo, Manuel Laso & Ulrich W. Suter. (1992) Estimation of the chemical potential of chain molecules by simulation. The Journal of Chemical Physics 96:8, pages 6157-6162.
Crossref
D. M. Heyes. (1992) Molecular dynamics simulations of liquid binary mixtures: Partial properties of mixing and transport coefficients. The Journal of Chemical Physics 96:3, pages 2217-2227.
Crossref
Neville G. Parsonage. (1992) Monte Carlo studies of a two-dimensional commensurate–incommensurate system. Effects of change of particle size and interaction parameters at constant number density. J. Chem. Soc., Faraday Trans. 88:6, pages 777-787.
Crossref
D.M. Heyes. (1992) Chemical potential, partial enthalpy and partial volume of mixtures by NPT molecular dynamics. Chemical Physics 159:2, pages 149-167.
Crossref
J.G. Powles, S. Murad & P.V. Ravi. (1992) A new model for permeable micropores. Chemical Physics Letters 188:1-2, pages 21-24.
Crossref
B. Guillot, Y. Guissani & S. Bratos. (1991) A computer-simulation study of hydrophobic hydration of rare gases and of methane. I. Thermodynamic and structural properties. The Journal of Chemical Physics 95:5, pages 3643-3648.
Crossref
David M. Pfund, Lloyd L. Lee & Henry D. Cochran. (1991) Chemical potentials from integral equations using scaled particle theory. I. Theory. The Journal of Chemical Physics 94:4, pages 3107-3113.
Crossref
F. Lado. (1990) Integral-equation approach to the calculation of the potential distribution in a fluid. Physical Review A 42:12, pages 7281-7288.
Crossref
B Guillot, Y Guissani & S Bratos. (1990) Computer simulation of chemical equilibria. Journal of Physics: Condensed Matter 2:S, pages SA165-SA169.
Crossref
K. -K. Han, J. H. Cushman & D. J. Diestler. (1990) A new computational approach to the chemical potential. The Journal of Chemical Physics 93:7, pages 5167-5171.
Crossref
M Rovere, D W Heermann & K Binder. (1990) The gas-liquid transition of the two-dimensional Lennard-Jones fluid. Journal of Physics: Condensed Matter 2:33, pages 7009-7032.
Crossref
E. Salomons. (1990) Elastic interaction of hydrogen in palladium studied by molecular-dynamics simulation. Physical Review B 42:2, pages 1183-1188.
Crossref
R.E. Randelman, G.S. Crest & M. Radosz. (1989) Monte Carlo simulations of the chemical potential of model benzene fluids. Fluid Phase Equilibria 53, pages 143-150.
Crossref
B Smit & D Frenkel. (1989) An explicit expression for finite-size corrections to the chemical potential. Journal of Physics: Condensed Matter 1:44, pages 8659-8665.
Crossref
G. L. Deitrick, L. E. Scriven & H. T. Davis. (1989) Efficient molecular simulation of chemical potentials. The Journal of Chemical Physics 90:4, pages 2370-2385.
Crossref
M Rovere, D. W Hermann & K Binder. (1988) Block Density Distribution Function Analysis of Two-Dimensional Lennard-Jones Fluids. Europhysics Letters (EPL) 6:7, pages 585-590.
Crossref
Y. Guissani, B. Guillot & S. Bratos. (1988) The statistical mechanics of the ionic equilibrium of water: A computer simulation study. The Journal of Chemical Physics 88:9, pages 5850-5856.
Crossref
S. Bratos, Y. Guissani & B. Cuillot. 1988. Chemical Reactivity in Liquids. Chemical Reactivity in Liquids 241 252 .
P. Sindzingre, G. Ciccotti, C. Massobrio & D. Frenkel. (1987) Partial enthalpies and related quantities in mixtures from computer simulation. Chemical Physics Letters 136:1, pages 35-41.
Crossref
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 .
M. MEZEI & D. L. BEVERIDGE. (1986) Free Energy Simulations. Annals of the New York Academy of Sciences 482:1 Computer Simu, pages 1-23.
Crossref
K. S. Shing. (1986) Infinite-dilution activity coefficients of quadrupolar Lennard-Jones mixtures from computer simulation. The Journal of Chemical Physics 85:8, pages 4633-4637.
Crossref
S Fukase, R Takagi, S Naito & K Kawamura. (1986) Estimation of contributions to the solubility of Ar gas in molten KCl by the molecular dynamics method. Journal of Physics C: Solid State Physics 19:18, pages 3313-3324.
Crossref
D. L. Beveridge, M. Mezei, G. Ravishanker & B. Jayaram. (2004) Free energy simulations: Applications to the study of liquid water, hydrophobic interactions and solvent effects on conformational stability. International Journal of Quantum Chemistry 29:5, pages 1513-1523.
Crossref
D. Fincham, N. Quirke & D. J. Tildesley. (1986) Computer simulation of molecular liquid mixtures. I. A diatomic Lennard-Jones model mixture for CO2/C2H6. The Journal of Chemical Physics 84:8, pages 4535-4546.
Crossref
J.G. Powles. (1986) The chemical potential of a liquid on the liquid-vapour coexistence line and the lattice-gas model. Chemical Physics Letters 125:2, pages 113-117.
Crossref
J. F. Knight & P. A. Monson. (1986) Computer simulation of adsorption equilibrium for a gas on a solid surface using the potential distribution theory. The Journal of Chemical Physics 84:3, pages 1909-1915.
Crossref
. 1986. Theory of Simple Liquids. Theory of Simple Liquids 509 526 .
K.S. Shing. (1985) Infinite-dilution activity coefficients from computer simulation. Chemical Physics Letters 119:2-3, pages 149-151.
Crossref
D. L. Beveridge, M. Mezei, G. Ravishanker & B. Jayaram. (1985) Free energy simulations: Applications to the study of liquid water, hydrophobic interactions and solvent effects on conformational stability. Journal of Biosciences 8:1-2, pages 167-178.
Crossref
J G Powles. (1985) On the validity of the Kelvin equation. Journal of Physics A: Mathematical and General 18:9, pages 1551-1560.
Crossref
Y. Guissani, B. Guillot & F. Sokolić. (1985) Chemical potential of triatomic polar liquids; a computer simulation study. Chemical Physics 96:2, pages 271-276.
Crossref
K Binder. (1985) The Monte Carlo method for the study of phase transitions: A review of some recent progress. Journal of Computational Physics 59:1, pages 1-55.
Crossref
Lloyd Lieh-shen Lee. (1985) The BBGKY Equation in the Interaction Site Model for Polyatomic Molecular Fluids. Bulletin of the Chemical Society of Japan 58:2, pages 710-714.
Crossref
J. P. Hansen. 1985. Monte-Carlo Methods and Applications in Neutronics, Photonics and Statistical Physics. Monte-Carlo Methods and Applications in Neutronics, Photonics and Statistical Physics 153 159 .
J.G. Powles. (1984) The liquid-vapour coexistence line for Lennard-Jones-type fluids. Physica A: Statistical Mechanics and its Applications 126:1-2, pages 289-299.
Crossref
Yosuke Kataoka. (1984) A Monte Carlo study of concentration fluctuations in a 2 D aqueous solution . The Journal of Chemical Physics 80:9, pages 4470-4477.
Crossref
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 .
D.M. Heyes. (1983) Molecular dynamics at constant pressure and temperature. Chemical Physics 82:3, pages 285-301.
Crossref
. (2010) Physikalische Chemie 1982. Nachrichten aus Chemie, Technik und Laboratorium 31:2, pages 109-111.
Crossref

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