Presidential Young Investigator Award: Molecular Thermodynamics and Phase Equilibrium (Computer Simulation and Experimentation)

点击翻译按钮获取中文摘要

Molecular thermodynamics and phase-equilibrium in multicomponent systems are being investigated. This work involves the application of computer-simulation and statistical-sampling techniques to the computation of thermodynamic free energy and phase behavior of liquid systems consisting of complex polar molecules. Specific goals of the research in the area of statistical mechanics of liquid mixtures are to develop better mixture theories for highly non-ideal mixtures, especially those with significant size differences between molecules; and to improve the simpler thermodynamic molecular models commonly used in industry through the use of new local composition models. Specific goals in the area of computer simulation include: development of better computer algorithms in order to allow better testing of theories than possible with the use of chemical potentials; and application of computer simulation in highly non-ideal dilute mixtures that are important in new processes such as supercritical extraction.