Molecular Dynamics of Chemical Reactions and Interactions at Liquid/Liquid Interfaces

在这个由化学系化学结构、动力学和机制（CSDM-A）项目资助的奖项中，加州大学的Ilan Benjamin教授和他的研究生研究人员正在进行计算工作，以更好地理解液-液界面上两种液体之间发生的反应。液-液界面反应在许多领域都很重要，包括环境化学、能量储存和催化。然而，微观细节仍然知之甚少。本杰明教授和他的学生将致力于研究有效的计算方法来模拟这些过程。从事该项目的研究生接受理论化学训练。本杰明教授和他的学生与实验学家有着长期的密切合作，从事这个项目的学生将从这些互动中受益。本杰明教授和他的研究小组正在进行一系列的模型研究，以更好地理解在液-液界面上用相转移催化剂发生的反应。具体目的是：(1)研究极性物质与非极性物质在水/氯苯界面处的反应自由能分布；(2)离子对自由能和水/氯苯界面扩散反应活性作为相转移催化剂模型的研究；(3)水/1,2-二氯乙烷界面电位控制相转移催化剂的研究；(4)建立了水/有机溶剂界面反相转移催化剂环糊精模型。参与该项目的学生接受化学物理方面的培训。

In this award, funded by the Chemical Structure, Dynamics and Mechanisms (CSDM-A) Program of the Division of Chemistry, Professor Ilan Benjamin of the University of California and his graduate student researchers are doing computational work to develop a better understanding of the reactions that take place between two liquids at a liquid-liquid interface. Reactions at liquid-liquid interfaces are important in a number of fields, including environmental chemistry, energy storage, and catalysis. Nevertheless, the microscopic details remain poorly understood. Prof. Benjamin and his students will be working on efficient computational methodologies to model these processes. Graduate students working on this project receive training in theoretical chemistry. Prof. Benjamin and his students have a long history of close collaboration with experimentalists, and students working on this project are going to benefit from these interactions. Prof. Benjamin and his research group are conducting a series of modeling studies to develop a better understanding of the reactions taking place with phase transfer catalysts at liquid-liquid interfaces. The specific aims are: (1) a study of the reaction free energy profiles of polar species with nonpolar species at the water/chlorobenzene interface; (2) the study of ion-pair free energy and diffusion-reaction activity at a water/chlorobenzene interface as a model of a phase transfer catalyst; (3) the study of a phase transfer catalyst under potential control at the water/1,2-dichloroethane interface; (4) the development of a cyclodextrin model of an inverse phase transfer catalyst at a water/organic solvent interface. Students working on this project receive training in chemical physics.