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The influence of surface reconstruction on diffusion of particles, adsorbed on the surface, is investigated in the framework of symmetrical four-position model. The analytical expressions for the free energy and chemical and jump diffusion coefficients are obtained assuming the lateral interaction between the particles is negligibly small. The coverage dependencies of the tracer, jump and chemical...
We review some recent progress in molecular modeling of the behavior of fluids confined in mesoporous materials. We address three issues. The first is the applicability of the grand canonical ensemble for studying adsorption and hysteresis in porous materials. Next we discuss models of complex pore structure and how these can be coarse grained using a lattice model. Then we consider the question of...
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