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

总统青年研究员奖：分子热力学和相平衡（计算机模拟和实验）

• 批准号: 8452001
• 负责人: Katherine Shing
• 金额: $ 22.97万
• 依托单位: University of Southern California
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1985
• 资助国家: 美国
• 起止时间: 1985-07-01 至 1991-12-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8452001&HistoricalAwards=false
• 关键词: Presidential; Young; Investigator; Award; Molecular

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.

多元体系的分子热力学和相平衡 系统正在调查中。 这项工作涉及应用 计算机模拟和平行抽样技术 液体热力学自由能和相态的计算 由复杂的极性分子组成的系统。 的具体目标 液体混合物统计力学领域的研究是为了 为高度非理想的混合物发展更好的混合物理论， 特别是分子之间具有显著尺寸差异的那些; 并改进常用的较简单的热力学分子模型 在工业中通过使用新的局部组成模型。 具体 计算机模拟领域的目标包括： 更好的计算机算法，以便更好地测试理论 比使用化学势更可能;和应用 计算机模拟在高度非理想的稀释混合物， 在超临界萃取等新工艺中非常重要。