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J Mol Model. 2012 Jun;18(6):2349-56. doi: 10.1007/s00894-011-1253-7. Epub 2011 Oct 8.

Molecular simulation of water removal from simple gases with zeolite NaA.

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Institute of Chemistry, Department of Physical Chemistry, University of Pannonia, Veszprém, Hungary.


Water vapor removal from some simple gases using zeolite NaA was studied by molecular simulation. The equilibrium adsorption properties of H(2)O, CO, H(2), CH(4) and their mixtures in dehydrated zeolite NaA were computed by grand canonical Monte Carlo simulations. The simulations employed Lennard-Jones + Coulomb type effective pair potential models, which are suitable for the reproduction of thermodynamic properties of pure substances. Based on the comparison of the simulation results with experimental data for single-component adsorption at different temperatures and pressures, a modified interaction potential model for the zeolite is proposed. In the adsorption simulations with mixtures presented here, zeolite exhibits extremely high selectivity of water to the investigated weakly polar/non-polar gases demonstrating the excellent dehydration ability of zeolite NaA in engineering applications.

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