Abstract
Mass transport in ordered structures of a liquid which are formed in the vicinity of a solid-liquid interface exhibits decidedly different characteristics from the ordinary diffusion. Using the PMF (potential of mean force) profile obtained from the number density of liquid molecules, the kinetic process model to describe the molecular mobility inside these ordered structures was developed in this study. From the result obtained from molecular dynamics (MD) simulations, it was found that the developed kinetic model can accurately predict the molecular mobility over the free energy barrier.
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