The molecular dynamics simulations are used to study the dynamic propertiesud of SPC/E water molecules confined in silica gel. The model proposedud in this study covers three main features that characterize systems of thatud kind: the excluded volume due to the substrate presence, strong attractionud between pore surface and water molecules, randomness of confinementud structure. The gel-like structure is modelled as an array of silica compositeud spheres that are randomly dispersed in volume. Therefore, the sphericalud SiO₂ composite bearing silanol groups on the surface is designed as anud element of the porous medium of silica gel. The diffusion coefficients ofud water molecules are calculated at different temperatures and water densities.ud To illustrate the model proposed and the behavior of molecules nearud the pore surface, several snapshots are presented.
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