This award will facilitate continued cooperation between chemical engineers at Cornell University and Kyoto University. The project is part of a larger project in the field of molecular thermodynamics that includes research on fluids by means of the methods of statistical mechanics and computer simulation. In previous research conducted by the two groups, the effect of molecular association on the properties of associating fluids has been studied by simulation for simple and realistic potential models. This project will focus on studies of water and aqueous mixtures. In particular, the scientists will carry out investigations on theoretical and simulation studies of water-methanol mixtures; molecular dynamics simulations of the behavior of water in microporous materials, including carbons, silicas, and clays; and simulations of rapid cooling in polyol-water mixtures. The Cornell group, led by Professor Keith E. Gubbins and Professor Paulette Clancy, will provide expertise in the theoretical methods and simulation techniques for studying micropores and rapid cooling. The Japanese group, under the leadership of Professor Koichiro Nakanishi, has complementary expertise in developing intermolecular potential models for these systems and in molecular dynamics techniques applied to aqueous mixtures. The long term aim of the research project is to understand fluids and fluid mixtures of associating molecules (involving H-bonds, charge-transfer complexes, etc.) in detail at the molecular level. The approach has been based on the use of fundamental statistical, mechanical, mean-field and perturba- tion theories, as well as Monte Carlo and molecular dynamics computer simulations. The simulations are used to test the theoretical predictions for a well-defined potential model, and also to investigate phenomena that are difficult or impossible to study by experiment.
