Abstract

Charged interfaces are universally present in energy storage devices, nanofluidic chemical processors, separation techniques and containments treatment in ground water/soil. In spite of a rapid development of experimental techniques, the missing of microscopic understanding imposes a knowledge gap. In this regard, atomistic modeling and simulation can provide complementary information about the structure, dynamics, and energetics of charged interfaces.

In this lecture, I will first talk about basic principles, available approaches, and challenges in atomistic modeling and simulation of charged interfaces. Then, two examples will be discussed. The first one is about revealing the mechanism of fast excess proton migration at water/membrane interface in the context of bioenergetics. The second one is about method developments on the modeling of the dielectric properties (e.g. interfacial capacitance) of charged interfaces, which is highly relevant for electro/geochemical applications.