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Structure and Dynamics of Liquid-Liquid and Liquid-Solid Interfaces

Investigator: Rolf Isele-Holder -- Advisor: Ahmed Ismail


The goal of this project is to develop a fundamental understanding of the relationships between the construction of interatomic force fields and the predicted behavior of liquid-liquid and liquid-solid interfaces. In particular, we will explore how the functional form of the potential affects the predicted physical responses of the system. Algorithmic concerns in this work include how to determine the optimal parameters describing the interaction between separately parameterized force fields, as well as how to extend existing methods for long-range calculatons used for electrostatics to include the effects of dispersion forces. Although the general theory for incorporating the additional terms into the general theory of Ewald summations for long-range forces is understood, efficient implementation in the context of current algorithms remains a significant challenge.