Lennard-Jones Mixtures in a Cylindrical Pore. A Comparison of Simulation and Density Functional Theory

References

• Sullivan , D. E. and Telo da Gama , M. M. 1985 . “Fluid Interfacial Phenomena,” , Edited by: Croxton , C. A. 45 – 134 . New York : Wiley . For a review see
   Google Scholar
• Tarazona , P. and Evans , R. 1983 . “Wetting Transitions at Models of a Solid-gas Interface,” . Mol. Phys. , 48 : 799 – 831 .
   Web of Science ®Google Scholar
• Henderson , J. R. and van Swol , F. 1985 . “On the Approach to Complete Wetting by Gas at a Liquid-Wall Interface: Exact sum rules, fluctuation theory and the verification by computer simulation of the presence of long range pair correlations at the wall,” . Mol. Phys. , 56 : 1313 – 1356 .
   Web of Science ®Google Scholar
• van Swol , F. and Henderson , J. R. 1986 . “Wetting at a Fluid-Wall Interface,” . J. Chem. Soc. Faraday Trans. 2 , 82 : 1685 – 1699 .
   Google Scholar
• Sikkenk , J. H. , Indekeu , J. O. , van Leeuwen , J. M. J. and Vossnack , E. O. 1987 . “Molecular-Dynamics Simulation of Wetting and Drying at Solid-Fluid interfaces,” . Phys. Rev. Lett. , 59 : 98 – 101 .
   PubMed Web of Science ®Google Scholar
• van Swol , F. 1988 . Phys. Rev. Lett. , 60 : 239 See also a comment on this paper
   PubMedGoogle Scholar
• Gregg , S. J. and Sing , K. S. W. 1982 . “Adsorption, Surface Area and Porosity,” , 2nd edition , New York : Academic Press .
   Google Scholar
• Evans , R. , Marini , Bettolo , Marconi , U. and Tarazona , P. 1986 . “Fluids in Narrow Pores: Adsorption, Capillary Condensation and Critical Points,” . J. Chem. Phys. , 84 : 2376 – 2399 .
   Web of Science ®Google Scholar
• Evans , R. , Marini , bettolo , Marconi , U. and Tarazona , P. 1986 . “Capillary Condensation and Adsorption in Cylindrical and Slit-like Pores,” . J. Chem. Soc. Faraday Trans. 2 , 82 : 1763 – 1787 .
   Web of Science ®Google Scholar
• Peterson , B. K. , Walton , J. P. R. B. and Gubbins , K. E. 1986 . “Fluid Behavior in Narrow Pores,” . J. Chem. Soc. Faraday Trans, 2 , 82 : 1789 – 1800 .
   Google Scholar
• Tarazona , P. , Marini , Bettolo , Marconi , U. and Evans , R. 1987 . “Phase Equilibria of Fluid Interfaces and Confined Fluids. Nonlocal Versus Local Density Functionals,” . Mol. Phys. , 60 : 573 – 595 .
   Web of Science ®Google Scholar
• Evans , R. , Marini , Bettolo and Marconi , U. 1987 . “Phase Equilibria and Solvation Forces for Fluids Confined Between parallel Walls,” . J. Chem. Phys. , 86 : 7138 – 7148 .
   Web of Science ®Google Scholar
• Heffelfinger , G. S. , van Swol , F. and Gubbins , K. E. 1987 . “Liquid-vapour Coexistence in a Cylindrical Pore,” . Mol. Phys. , 61 : 1381 – 1390 .
   Web of Science ®Google Scholar
• Peterson , B. K. and Gubbins , K. E. 1987 . “Phase Transitions in a Cylindrical Pore. Grand Canonical Monte Carlo, Mean Field Theory and the Kelvin Equation,” . Mol. Phys. , 62 : 215 – 226 .
   Web of Science ®Google Scholar
• Panagiotopoulos , A. Z. 1987 . “Adsorption and Capillary Condensation of Fluids in Cylindrical Pores by Monte Carlo Simulation in the Gibbs Ensemble,” . Mol. Phys. , 62 : 701 – 719 .
   Web of Science ®Google Scholar
• Tan , Z. , van Swol , F. and Gubbins , K. E. 1987 . “Lennard-Jones Mixtures in Cylindrical Pores,” . Mol. Phys. , 62 : 1213 – 1224 .
   Web of Science ®Google Scholar
• Peterson , B. K. , Gubbins , K. E. , Heffelfinger , G. S. , Marini , Bettolo , Marconi , U. and van Swol , F. 1988 . “Lennard-Jones Fluids in Cylindrical Pores: Nonlocal Theory and Computer Simulation,” . J. Chem. Phys. , 88 : 6487
   Web of Science ®Google Scholar
• Ball , P. and Evans , R. 1988 . “The Density Profile of a Confined Fluid: Comparison of Density Functional Theory and Simulation,” . Mol. Phys. , 63 : 159
   Web of Science ®Google Scholar
• Tarazona , P. 1985 . “Free Energy Density Functional for Hard Spheres,” . Phys. Rev. A. , 31 : 2672 – 2679 . see also ref. (10)
   PubMed Web of Science ®Google Scholar
• Piotrovskaya , E. M. and Smirnova , N. A. 1987 . “Monte Carlo Simulation of Lennard-Jones Fluids in Graphite Pores,” preprint
   Google Scholar
• Yeh , G. C. , Shah , M. S. and Yeh , B. V. 1986 . “Vapor-liquid Equilibria of Nonelectrolyte Solutions in Small Capillaries. I. Experimental Determination of Equilibrium Compositions,” . Langmuir , 2 : 90 – 96 .
   Web of Science ®Google Scholar
• Awschalom , D. D. , Warnock , J. and Shafer , M. W. 1986 . “Liquid-film Instabilities in Confined Geometries,” . Phys. Rev. Lett. , 57 : 1607 – 1610 .
   PubMed Web of Science ®Google Scholar
• Widom , B. 1963 . “Some Topics in the Theory of Fluids,” . J. Chem. Phys. , 39 : 2808 – 2812 .
   Web of Science ®Google Scholar
• Heinbuch , U. and Fischer , J. 1987 . “On the Application of Widom's Test particle Method to Homogeneous and Inhomogeneous Fluids,” . Mol. Sim. , 1 : 109 An integrated version of the potential distribution theorem was recently suggested by
   Web of Science ®Google Scholar
• Rowlinson , J. S. and Widom , B. 1982 . “Molecular Theory of Capillarity,” , Oxford University Press .
   Google Scholar
• Marini , Bettolo , Marconi , U. and van Swol , F. 1988 . “Structure and Phase Equilibria of Lenanrd-Jones Mixtures in a Cylindrical Pore. A Nonlocal Density Functional Theory,” . Mol. Phys. , submitted
   Google Scholar
• Tan , Z. , Marini , Bettolo , Marconi , U. , van Swol , F. and Gubbins , K. E. 1988 . “Hard Sphere Mixtures Near a Hard Wall” . J. Chem. Phys. , submitted
   Google Scholar
• Brown , D. and Clarke , J. H. R. 1984 . “A Comparison of Constant Energy, Constant Temperature and Constant Pressure Ensembles in Molecular Dynamics Simulations of Atomic Liquids,” . Mol. Phys. , 51 : 1243 – 1252 .
   Web of Science ®Google Scholar
• Lee , D. J. , Telo da Gama , M. M. and Gubbins , K. E. 1984 . “The Vapour-liquid Interface for a Lennard-Jones Model of Argon-Krypton Mixtures,” . Mol. Phys. , 53 : 1113 – 1130 .
   Web of Science ®Google Scholar
• Reed , T. M. and Gubbins , K. E. 1973 . “Applied Statistical Mechanics,” , New York : McGraw-Hill .
   Google Scholar
• Panagiotopoulos , A. Z. , Quirke , N. , Stapleton , M. and Tildesley , D. J. 1988 . “Phase Equilibria by Simulation in the Gibbs Ensemble: Alternative Derivation, Generalization and Application to Mixture and Membrane Equilibria,” . Mol. Phys. , 63 : 527
   Web of Science ®Google Scholar