Continuation of Vapor-Liquid Equilibrium for Chemical Engineering and Applied Thermodynamics: A Research Project with International Collaboration and Industrial Cooperation

本项目涉及分离过程的研究项目，包括低压汽液平衡的实验和理论工作。它与基团贡献活度系数预测方法和高压相平衡有关，以建立更好的状态方程及其混合规律。该项目涵盖了油气加工、超临界开采、注气提高采收率以及其他高压工艺的一系列条件。提议的工作有几个独特的特点。首先，实验工作将在专门选择的系统上进行，以严格测试当前的状态方程和活度系数模型，而不仅仅是填补数据库中的空白。其次，通过系统和条件的选择，这些数据也将对工艺设计和开发具有直接的工业意义。第三，本项目将探索利用分子力学和从头算量子力学计算来识别最近邻干涉效应，以改进当前群体贡献方法的不足。这项工作将代表量子化学在分子热力学中的首次应用，并有可能在缺乏实验数据的情况下大大改善工艺设计预测。最后，将继续与柏林和丹麦技术大学以及巴黎大学进行合作研究。在过去，这种合作导致了各个实验室之间的访问和学生，教师和设备的交流。

This project deals with a research program on separations processes, including experimental and theoretical work on low pressure vapor-liquid equilibrium. It is related to group contribution activity coefficient prediction methods, and high pressure phase equilibrium for the development of better equations of state and their mixing rules. The project covers the range of conditions in gas and oil processing, supercritical extraction, enhanced oil recovery by gas injection, and other elevated pressure processes. There are several unique features of the proposed work. First, the experimental work will be on systems specially chosen to critically test current equation of state and activity coefficient models, not merely to fill voids in data banks. Second, by the choice of systems and conditions, these data will also be of direct industrial interest for process design and development. Third, the project will explore the use of molecular mechanics and ab initio quantum mechanical calculations to identify nearest neighbor interference effects, in order to improve shortcomings of current group contribution methods. This work will represent the first use of quantum chemistry in molecular thermodynamics and has the potential for greatly improving process design predictions in the absence of experimental data. Finally, cooperative research with the Technical University of Berlin and Denmark, and the University of Paris will continue. In the past, this cooperation has resulted in visits and the exchange of students, faculty and equipment between the various laboratories.