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Zeolite adsorption, simulations water

Framework Dynamics Including Computer Simulations of the Water Adsorption Isotherm of Zeolite Na-MAP. See also J.-R. Hill, C. M. Freeman, and L. Subramanian, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 2000, Vol. 16, pp. 141-216. Use of Force Fields in Materials Modeling. The shell model is also discussed by B. van de Graaf, S. L. Njo, and K. S. Smirnov, in Reviews in... [Pg.138]

Grand canonical ensemble Monte Carlo simulations of the adsorption properties of several model faujasite zeolites were performed using the statistical bias method. The results enable a better understanding of the effect of cation exchange in the selective adsorption of binary mixtures of para and meta xylene isomers. We predict that adding a small amount of water molecules could enhance the adsorption selectivity in favour ofp-xylene. [Pg.155]

M. Fleys and R. W. Thompson. Monte Carlo simulations of water adsorption isotherms in silicalite and dealuminated zeolite Y. J. Chem. Theory Comput. 1, 2005, 453-458. [Pg.35]

J. R. HiU, A. R. Minihan, E. Wimmer and C. J. Adams. Framework dynamics including computer simulations of the water adsorption isotherm of zeolite Na-MAP. Phys. Chem. Chem. Phys. 2, 2000, 4255. [Pg.358]

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See also in sourсe #XX -- [ Pg.62 ]



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