Development of a transferable guest–host force field for adsorption of hydrocarbons in zeolites I. Reinvestigation of alkane adsorption in silicalite by grand canonical …
P Pascual, P Ungerer, B Tavitian, P Pernot… - Physical Chemistry …, 2003 - pubs.rsc.org
Grand canonical Monte Carlo simulation of several linear and branched alkanes adsorption
in silicalite-1 zeolite has been performed using the anisotropic united atoms AUA-4 potential
that had been developed earlier by Ungerer and co-workers to predict several bulk
equilibrium properties of various hydrocarbons (P. Ungerer, C. Beauvais, J. Delhommelle, A.
Boutin, B. Rousseau and AH Fuchs, J. Chem. Phys., 2000, 112, 5499). The zeolite potential
parameters for the CH2 and CH3 groups were optimized using butane experimental …
in silicalite-1 zeolite has been performed using the anisotropic united atoms AUA-4 potential
that had been developed earlier by Ungerer and co-workers to predict several bulk
equilibrium properties of various hydrocarbons (P. Ungerer, C. Beauvais, J. Delhommelle, A.
Boutin, B. Rousseau and AH Fuchs, J. Chem. Phys., 2000, 112, 5499). The zeolite potential
parameters for the CH2 and CH3 groups were optimized using butane experimental …
Development of a Transferable Guest− Host Force Field for Adsorption of Hydrocarbons in Zeolites. II. Prediction of Alkenes Adsorption and Alkane/Alkene Selectivity …
P Pascual, P Ungerer, B Tavitian… - The Journal of Physical …, 2004 - ACS Publications
Alkene pure components and alkane/alkene binary mixtures adsorption isotherms are
computed by grand canonical Monte Carlo simulations. The anisotropic united atom
potential optimized from experimental isotherms of butane in silicalite is used without further
adjustement to predict the behavior of alkane and alkene molecules in silicalite. Simulated
results are in good agreement with available experimental data. Selectivity of silicalite
toward alkane/alkene mixtures is driven by enthalpic effects at low coverage and by entropic …
computed by grand canonical Monte Carlo simulations. The anisotropic united atom
potential optimized from experimental isotherms of butane in silicalite is used without further
adjustement to predict the behavior of alkane and alkene molecules in silicalite. Simulated
results are in good agreement with available experimental data. Selectivity of silicalite
toward alkane/alkene mixtures is driven by enthalpic effects at low coverage and by entropic …
以上显示的是最相近的搜索结果。 查看全部搜索结果