Electrostatic polarization effects and hydrophobic hydration in ethanol-water solutions from molecular dynamics simulations.

Nonadditive electrostatic force fields based on the charge equilibration formalism coupled with long time-scale molecular dynamics simulations are used to investigate the microscopic structural aspects of hydrophobic hydration in ethanol-water solutions. Employing a combination of polarizable ethanol and water force fields (developed independently), we find… (More)