On the Application of Widom's Test Particle Method to Homogeneous and Inhomogeneous Fluids

References

• Kirkwood , J. G. 1935 . Statistical mechanics of fluid mixtures . J. Chem. Phys. , 3 : 300
   Web of Science ®Google Scholar
• McDonald , I. R. 1972 . NpT-ensemble Monte Carlo calculations for binary liquid mixtures . Molec. Phys. , 23 : 41
   Web of Science ®Google Scholar
• Singer , J. V. L. and Singer , K. 1972 . Monte Carlo calculations of thermodynamic properties of binary mixtures of Lennard-Jones (12–6) liquids . Molec. Phys. , 24 : 357
   Web of Science ®Google Scholar
• Haile , J. M. 1986 . On the use of computer simulation to determine the excess free energy in fluid mixtures . Fluid Phase Equilibria , 26 : 103
   Web of Science ®Google Scholar
• Bohn , M. , Fischer , J. and Haile , J. M. Effect of molecular elongation on the quadrupolar free energy in diatomic fluids . Molec. Phys. , to be submitted
   Web of Science ®Google Scholar
• McDonald , I. R. and Singer , K. 1967 . Calculation of thermodynamic properties of liquid argon from Lennard-Jones parameters by a Monte Carlo method . Disc. Faraday Soc , 43 : 40
   Google Scholar
• Torrie , G. M. and Valleau , J. P. 1974 . Monte Carlo free energy estimates using non-Boltzmann sampling: application to the sub-critical Lennard-Jones fluid . Chem. Phys. Lett. , 28 : 578
   Web of Science ®Google Scholar
• Jacucci , G. and Quirke , N. 1980 . Monte Carlo calculation of the free energy difference between hard and soft core diatomic liquids . Molec. Phys. , 40 : 1005
   Web of Science ®Google Scholar
• Widom , B. 1963 . Some topics in the theory of fluids . J. Chem. Phys. , 39 : 2808
   Web of Science ®Google Scholar
• Adams , D. J. 1974 . Chemical potential of hard-sphere fluids by Monte Carlo methods . Molec. Phys. , 28 : 1241
   Web of Science ®Google Scholar
• Romano , S. and Singer , K. 1979 . Calculation of the entropy of liquid chlorine and bromine by computer simulation . Molec. Phys. , 37 : 1765
   Web of Science ®Google Scholar
• Powles , J. G. , Evans , W. A. B. and Quirke , N. 1982 . Non-destructive molecular-dynamics simulation of the chemical potential of a fluid . Molec. Phys. , 46 : 1347
   Web of Science ®Google Scholar
• Guillot , B. and Guissani , Y. 1985 . Investigation of the chemical potential by molecular dynamics simulation . Molec. Phys. , 54 : 455
   Web of Science ®Google Scholar
• Shing , K. S. and Gubbins , K. E. 1983 . “ A review of methods for predicting fluid phase equilibria: theory and computer simulation ” . In Molecular-Based Study of Fluids , Advances in Chemistry Series 204 Edited by: Haile , J. M. and Mansoori , G. A. Washington : American Chemical Society . ch. 4. G. Jacucci and N. Quirke, “Free energy calculations for crystals”, in Computer Simulation of Solids, C. R. A. Catlow and W. C. MacKrodt, Lecture Notes in Physics, Vol. 166, Springer-Verlag, Berlin, 1982
   Google Scholar
• Widom , B. 1982 . Potential distribution theory and the statistical mechanics of fluids . J. Phys. Chem. , 86 : 869
   Web of Science ®Google Scholar
• Heinbuch , U. and Fischer , J. Model studies of adsorption on plane interfaces and in pores . Proc. Sec. Conf. Fundamentals of Adsorption Santa Barbara . 1986 . Edited by: Liapis , A. I. pp. 245 NY : Engineering Foundation AIChE .
   Google Scholar
• Fischer , J. 1980 . Perturbation theory for the free energy of two-center-Lennard-Jones liquids . J. Chem. Phys. , 72 : 5371
   Web of Science ®Google Scholar
• Fischer , J. and Bohn , M. 1986 . The Haar-Shenker-Kohler equation: a fundamental equation of state . Molec. Phys. , 58 : 395
   Web of Science ®Google Scholar
• Knight , J. F. and Monson , P. A. 1986 . Computer simulation of adsorption equilibrium for a gas on a solid surface using the potential distribution theory . J. Chem. Phys. , 84 : 1909
   Web of Science ®Google Scholar
• Fischer , J. and Methfessel , M. 1980 . Born-Green-Yvon approach to the local densities of a fluid at interfaces . Phys. Rev. A , 22 : 2836
   Web of Science ®Google Scholar
• Heinbuch , U. and Fischer , J. 1987 . Liquid argon in a cylindrical carbon pore: molecular dynamics and Born–Green–Yvon results . Chem. Phys. Letters , 135 : 587
   Web of Science ®Google Scholar
• Fischer , J. , Heinbuch , U. and Wendland , M. On the hard sphere plus attractive mean field approximation for inhomogeneous fluids . Molec. Phys. , 60 in press
   Web of Science ®Google Scholar
• Adams , D. J. 1976 . Calculating the low temperature vapour line by Monte Carlo . Molec. Phys. , 32 : 647
   Web of Science ®Google Scholar
• Fischer , J. and Heinbuch , U. Relationship between free energy density functionals and Born–Green–Yvon approaches for inhomogeneous fluids . J. Chem. Phys. , submitted
   Google Scholar
• Magda , J. J. , Tirrell , M. and Davis , H. T. 1985 . Molecular dynamics of narrow, liquid-filled pores . J. Chem. Phys. , 83 : 1888
   Web of Science ®Google Scholar
• Suh , S. H. and MacElroy , J. M. D. 1986 . Molecular dynamics simulation of hindered diffusion in microcapillaries . Molec. Phys. , 58 : 445
   Web of Science ®Google Scholar
• Haile , J. M. A primer for molecular dynamics simulations private communication
   Google Scholar
• Gear , C. W. 1971 . Numerical Initial Value Problems in Ordinary Differential Equations , Englewood Cliffs : Prentice-Hall .
   Google Scholar
• Vogelsang , R. , Schoen , M. and Hoheisel , C. 1983 . Vectorization of molecular dynamics Fortran programs using the CYBER 205 vector processing computer . Computer Physics Communication , 30 : 235
   Web of Science ®Google Scholar
• Haile , J. M. and Gupta , S. 1983 . Extensions of the molecular dynamics simulation method. II. Isothermal systems . J. Chem. Phys. , 79 : 3067
   Web of Science ®Google Scholar
• Fischer , J. , Bohn , M. , Körner , B. and Findenegg , G. H. 1983 . Supercritical gas adsorption in porous materials. II. Prediction of adsorption isotherms . German Chem. Eng. , 6 : 84
   Google Scholar
• Steele , W. A. 1974 . The Interaction of Gases with Solid Surfaces , Oxford : Pergamon Press .
   Google Scholar
• Fincham , D. 1986 . Choice of timestep in molecular dynamics simulation . Computer Physics Communications , 40 : 263
   Web of Science ®Google Scholar