Heats of Adsorption from Molecular Models of Adsorption in Heterogeneous Solids
In this paper we present calculations of heats of adsorption via grand canonical Monte Carlo simulations for molecular models of adsorption in heterogeneous porous solids. The molecular models considered in this work treat the adsorbent as a collection of particles arranged in a predefined micro-structure, and in the present case describe the adsorption of simple molecules in high surface area silica gel. We have assessed the relative importance of the adsorbate-solid and adsorbate-adsorbate molecular interactions in determining the coverage dependence of the heat of adsorption, and also how these contributions change with the adsorbent microstructure. The accuracy of different methods for obtaining the isosteric heat from the Monte Carlo simulations is also investigated.
KeywordsEntropy Methane Enthalpy Octane Thermodynamics
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