An important aspect of molecular simulation is the ability to construct transferable descriptions of molecular interaction. This is particularly relevant in the vicinity of broken symmetries where most interesting condensed phase phenomena take place. These broken symmetries can take the form of molecular interfaces such as solutes, or macroscopic interfaces such as boundaries between two liquids or phases. Often models of molecular interaction are tuned to balance competing terms to effectively describe homogeneous systems. Because of this, broken symmetries have the potential to draw out subtle differences in descriptions of molecular interaction. We will compare and contrast these differences in the solvation structure between classical point charge (SPC/E and TIP5P) and DFT (BLYP and PBE) water for idealized hard-sphere and realistic ion models.

How different is ionic and hydrophobic solvation: DFT vs. point charge models

245th National Meeting (2013)

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