A Molecular Modeling Investigation of Cation and Water Siting in Crystalline Silicotitanates
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A classical rigid ion force field potential has been developed for simulations involving Na +, Cs +, and water in cystalline silicotitanate (CST) and 25% niobium-substituted crystalline silicotitantate (Nb-CST) materials. The siting of the cations and water predicted by the force field agree favorably with experimental powder X-ray diffraction results. The accuracy and performance of the rigid ion model are compared against results obtained using a polarizable shell model potential. The rigid ion model yields comparable accuracy at a fraction of the computational cost of the shell model. The simulations provide insight into the organization and hydration of the cations in the CST materials and help explain the large selectivity these materials show for Cs + ion exchange.
author list (cited authors)
Larentzos, J. P., Clearfield, A., Tripathi, A., & Maginn, E. J.