Журнал материаловедения и инженерии

Surface Excess Free Energy: An Elaboration with Particular Insight for Use as a Predictor of Solvophilicity in Molecular Simulation

Abstract

Mongelli GF

This manuscript details the method to determine the surface excess from readily derivable ensemble properties, namely the pressure tensor, via computational molecular dynamics. It will then expand upon the theoretical and practical uses of quantities in Gibbs-Duhem like relationships for the surface excess and molecular concentration at the interface. Furthermore, it details several limitations of computational molecular dynamics, mainly to determine force field parameters natively and also to determine criteria for switching the bond order at certain temperatures. The goal in predicting surface presence is in inter-relating the relative surface excess free energies of each species with respect to the total system relative to the free energy of hydration of that system.