Department of Chemistry - Seminar - Developing Accurate and Efficient Force Fields to Model Phase-transfer Catalysis Near Liquid-liquid Interfaces

10:00am - 11:30am

Speaker: Professor Ying-Lung Steve TSE

Institution: Department of Chemistry, The Chinese University of Hong Kong

Hosted By: Professor Xuhui HUANG

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Phase-transfer catalysis, in which a phase-transfer catalyst at the interface facilitates the transfer of ions across the interface from one fluid phase to another, is a widely exploited method of heterogenous catalysis to enhance reaction rates in the multibillion-dollar chemical industry. A better understanding of the physics and chemistry that happen at the fluid-fluid interfaces will enable us to optimize the catalytic reactions. While previous molecular simulation models provided our first molecular understanding of the interfaces, most force fields have been parameterized for gases or bulk liquids with no interfaces. For simulations of two immiscible fluids, the force fields should be parameterized explicitly with the interface to capture interfacial properties accurately. In this project, we seek a general scheme to parametrize classical polarizable force fields using ab initio data by the minimization of relative entropy and an evolutionary algorithm (related to genetic algorithms). We obtained preliminary models that are both accurate and efficient in terms of the thermodynamics of ion transfer. Our next goal aims to include reactivity in these classical models.


About the speaker

Steve Tse received his PhD in theoretical chemistry under the guidance of Prof. Hans C. Andersen at Stanford University in 2011. During his PhD work, he focused on developing new theories and simulation tools, using statistical mechanics, for studying microscopic molecular motion in stochastic models of liquids with highly cooperative dynamics. After PhD, as a Croucher Fellow at the University of Chicago, he began his postdoctoral work with Prof. Gregory Voth and Prof. Thomas Witten to study the charge transport in both aqueous solutions as well as fuel cell membranes by molecular dynamics simulations. In particular, he developed new reactive multiscale models to understand proton/hydroxide transport. In 2015 Oct, he joined the Chinese University of Hong Kong (CUHK) as Assistant Professor.

Since the start of Tse research group at CUHK Chemistry Department, his team has been studying different interfacial systems including air-water and fluid-fluid/solid interfaces. A major theme of the research has been to understand the thermodynamics and the dynamics of these systems and the relationships between the two. Recently, he has started a collaboration to understand the chemical kinetics and thermodynamics of asymmetric organic reactions.

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