The hydrophobic effect drives many life processes, including protein folding and membrane formation. The anomalous properties of alcohol-water solutions have long been studied to understand aqueous solvation of hydrophobic molecules. For instance, the partial molar volume of ethanol goes through a sharp decrease and then an increase as the mole fraction of ethanol increases, which is thought to be due to the hydration of the hydrocarbon tails. Previous molecular dynamics studies of ethanol-water mixtures using a multipole model for water were in qualitative agreement with experimental results, better than typical water models. To make agreement with experimental results more quantitative, the potential energy function for the ethanol has been improved by using a multipole description of the electrostatics. Molecular dynamics simulations of ethanol with the new multipole potential in single-site multipole (SSMP) water have been carried out, and used to study the underlying molecular behavior giving rise to the anomalous behavior.

Molecular dynamics study of the hydrophobic effect in ethanol-water mixtures

2019 Fall National Meeting

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