Title : Molecular dynamics simulation of phase transfer catalysis
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.