Computer simulation results for thermodynamic excess properties in fluid mixtures II. Effects of energy parameter differences in simple binary mixtures
作者： K.P. Shukla , J.M. Haile
DOI: 10.1080/00268978800100703
关键词:
摘要: This paper reports results from isothermal-isobaric molecular dynamics simulations of binary mixtures Lennard-Jones fluids. The were performed for size-parameter ratios in the range 1ˇ-σ BB /σ AA ˇ-1·5 and energy-parameter 1ˇ-e /e ˇ-2. principal are excess Gibbs free energies, enthalpies, volumes, which used to test a first-order perturbation theory based on hard sphere mixtures.
sci-hub.se 参考文章(15)
Władysław Malesinśki, K. Ridgway, Azeotropy and other theoretical problems of vapour-liquid equilibrium Interscience. ,(1965)
K.P. Shukla, J.M. Haile, Computer simulation results for thermodynamic excess properties in fluid mixtures Molecular Physics. ,vol. 62, pp. 617- 636 ,(1987) , 10.1080/00268978700102441
John D. Weeks, David Chandler, Hans C. Andersen, Role of Repulsive Forces in Determining the Equilibrium Structure of Simple Liquids The Journal of Chemical Physics. ,vol. 54, pp. 5237- 5247 ,(1971) , 10.1063/1.1674820
John G. Kirkwood, Statistical Mechanics of Fluid Mixtures The Journal of Chemical Physics. ,vol. 3, pp. 300- 313 ,(1935) , 10.1063/1.1749657
K.P. Shukla, Thermodynamic properties of simple fluid mixtures from perturbation theory Molecular Physics. ,vol. 62, pp. 1143- 1163 ,(1987) , 10.1080/00268978700102861
Tomáš Boublík, Equations of state of hard body fluids Molecular Physics. ,vol. 59, pp. 371- 380 ,(1986) , 10.1080/00268978600102131
J. M. Haile, S. Gupta, Extensions of the molecular dynamics simulation method. II. Isothermal systems Journal of Chemical Physics. ,vol. 79, pp. 3067- 3076 ,(1983) , 10.1063/1.446137
A.A. Chialvo, J.M. Haile, Determination of Excess Gibbs Free Energy from Computer Simulation: Multiple-Parameter Charging Approach Fluid Phase Equilibria. ,vol. 37, pp. 293- 303 ,(1987) , 10.1016/0378-3812(87)80057-2
Hans-Eckhardt Koenen, Johann Gaube, Temperature Dependence of Excess Thermodynamic Properties of Binary Mixtures of Organic Compounds Berichte der Bunsengesellschaft für physikalische Chemie. ,vol. 86, pp. 31- 36 ,(1982) , 10.1002/BBPC.19820860107
T. W. Leland, J. S. Rowlinson, G. A. Sather, Statistical thermodynamics of mixtures of molecules of different sizes Transactions of The Faraday Society. ,vol. 64, pp. 1447- 1460 ,(1968) , 10.1039/TF9686401447