Fluid Phase Equilibria, Vol.117, No.1-2, 114-125, 1996
Solid-Fluid Equilibrium - New Perspectives from Molecular Theory
Some recent developments in the molecular modeling of solid-fluid phase equilibrium are reviewed. Theoretical approches to solid phase thermodynamics and solid-fluid equilbria are described as well as methods for studying solid phases by computer simulation. Applications to the study of solid-fluid equilibrium in systems of nonspherical molecules and to predicting solid-fluid phase diagrams for mixtures are described.
Keywords:DENSITY-FUNCTIONAL THEORY;HARD-SPHERE MIXTURES;INTERACTION SITE FLUIDS;MONTE-CARLO SIMULATION;THERMODYNAMIC PROPERTIES;BINARY-MIXTURES;COMPUTER-SIMULATION;CRYSTAL-STRUCTURE;DUMBBELL SOLIDS;CELL THEORY