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Reverse Monte Carlo modeling in confined systems

AutorSánchez-Gil, V.; Noya, Eva G. ; Lomba, Enrique
Fecha de publicación2014
EditorAmerican Institute of Physics
CitaciónJournal of Chemical Physics 140 (2014)
ResumenAn extension of the well established Reverse Monte Carlo (RMC) method for modeling systems under close confinement has been developed. The method overcomes limitations induced by close confinement in systems such as fluids adsorbed in microporous materials. As a test of the method, we investigate a model system of 36Ar adsorbed into two zeolites with significantly different pore sizes: Silicalite-I (a pure silica form of ZSM-5 zeolite, characterized by relatively narrow channels forming a 3D network) at partial and full loadings and siliceous Faujasite (which exhibits relatively wide channels and large cavities). The model systems are simulated using grand canonical Monte Carlo and, in each case, its structure factor is used as input for the proposed method, which shows a rapid convergence and yields an adsorbate microscopic structure in good agreement with that of the model system, even to the level of three body correlations, when these are induced by the confining media. The application to experimental systems is straightforward incorporating factors such as the experimental resolution and appropriate q-sampling, along the lines of previous experiences of RMC modeling of powder diffraction data including Bragg and diffuse scattering. © 2014 AIP Publishing LLC.
Identificadoresdoi: 10.1063/1.4861042
issn: 0021-9606
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