Molecular Dynamics Studies on the Effect of Surface Roughness and Surface Tension on the Thermodynamics and Dynamics of Hydronium Ion Transfer Across the Liquid/Liquid Interface

Molecular dynamics simulations are used to examine the effect of surface roughness and surface tension on the transfer of the classical hydronium ion (H3O+) across the water/1,2-dichloroethane interface. Free energy of transfer, hydration structure, and dynamics as a function of the ion location along the interface normal are calculated with six different values of a control parameter whose variation modifies the surface tension without...