MOLECULAR SIMULATION: SOME RECENT APPLICATIONS TO PHASE AND CHEMICAL EQUILIBRIA

摘要

Recent advances in direct and indirect methods of molecular simulation for studying fluid phase and chemical equilibria are reviewed. For bulk fluids and mixtures, the emphasis is on equilibria for fluids of nonspherical molecules, including ionic fluids, aqueous mixtures, hydrocarbons and chain molecules. The application of these methods to confined systems is also discussed, with emphasis on phase separation and reaction equilibria in porous media.