This award will enable Prof. Keith E. Gubbins and colleagues at Cornell University to collaborate with Prof. K. Nakanishi and co-workers at Kyoto University, Japan, over a period of two years. They will continue a cooperative research program which has advanced the use of computer simulation techniques to investigate the thermodynamic properties of fluids and mixtures of fluids, as well as their structural properties at the molecular level. The techniques to be used involve statistical (Monte Carlo) and more classical analytical computer solutions of the equations of molecular dynamics. The purpose of this research is to make possible the reliable prediction of the physical properties of fluid mixtures, such as those involving natural gas and petroleum, that are used in industrial and other chemical processes. The fluids studied here will be those which associate strongly, such as alcohol and water. The phase equilibria of such mixtures are so complex that no satisfactory theory for them has been available. Computer simulations will be performed to study the thermodynamic, phase equilibrium, and dynamical properties of the bulk phases of these aqueous solutions, and the work will then progress to a study of the adsorption of associating molecules at phase interfaces. This research may lead to significant improvements in production, processing, and separation methods.
