ABSTRACT Athanassios Z. Panagiotopoulos Cornell University CTS-9509158 The main objective of this project is to develop intermolecular potential models suitable for predictions of phase equilibrium for industrially important fluid mixtures by simulation. The target accuracy of representation is comparable to experimental measurements of moderate precision. The models developed need to be reliable over a wide range of physical environments, temperatures, pressures and compositions. Especially important is the ability to do well for both liquid-phase and gas-phase properties. Transferability of molecular group potential parameters from component to component is also highly desirable. In order to achieve the primary objective, methods for extracting model parameters from experimental data by adaptive simulations in which the potential is changed during sampling of configuration space will be developed. Initial systems of interest include one, two and three-component systems with short-chain hydrocarbons and monofunctional organic alcohol's and ketones, water and carbon dioxide.
