Molecular dynamics simulation of phase transfer catalysis

Title : Molecular dynamics simulation of phase transfer catalysis

Abstract:

Molecular dynamics (MD) simulations are widely used to understand different chemical and physical processes on molecular scales. The accuracy of an MD simulation depends critically on the force field, which describes the interactions between the particles and is the “heart” of an MD simulation. In this talk, I will discuss the parametrization scheme to obtain force fields for modeling phase-transfer (PT) catalysis, which is a widely exploited method of heterogeneous catalysis to enhance reaction rates in the multibillion-dollar chemical industry. 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. We obtained preliminary simulation models that are both accurate and efficient in terms of the thermodynamics of ion transfer, and they also can provide insight into how the phase transfer catalyst catalyzes the studied reactions with molecular details.

Biography:

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.