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

研究了多组分体系的分子热力学和相平衡。这项工作涉及计算机模拟和统计抽样技术的应用，以计算由复杂极性分子组成的液体系统的热力学自由能和相行为。液体混合物统计力学研究的具体目标是为高度非理想的混合物，特别是分子间具有显著大小差异的混合物发展更好的混合理论；并通过使用新的局部组成模型来改进工业上常用的简单的热力学分子模型。计算机模拟领域的具体目标包括：开发更好的计算机算法，以便比使用化学势更好地检验理论；在超临界萃取等新工艺中，计算机模拟在高度非理想稀混合物中的应用具有重要意义。

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.