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A Molecular Simulation Study of Adsorption of Nitrogen and Methane in Titanium Silicate (ETS-4)
- 1.0338991 - ÚCHP 2011 RIV CZ eng J - Článek v odborném periodiku
Siperstein, F.R. - Lísal, Martin - Brennan, J.K.
A Molecular Simulation Study of Adsorption of Nitrogen and Methane in Titanium Silicate (ETS-4).
Collection of Czechoslovak Chemical Communications. Roč. 75, č. 2 (2010), s. 145-164. ISSN 0010-0765
Grant CEP: GA ČR GA203/08/0094; GA AV ČR KAN400720701; GA AV ČR 1ET400720507
Grant ostatní: NMP3(XE) CT/2006/033304; GC(ES) BE00334
Výzkumný záměr: CEZ:AV0Z40720504
Klíčová slova: adsorption isotherms * grand canonical monte carlo * self diffusion
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 0.853, rok: 2010
Adsorption isotherms of methane and nitrogen in porous titanium silicate ETS-4 are calculated using grand canonical Monte Carlo (GCMC) simulations. Self-diffusion coefficients are determined using molecular dynamics (MD) simulations. Properties for pure gases were determined for two of the ideal ETS-4 polymorphs dehydrated at different temperatures, taking into account only the framework atoms of the structure and ignoring the non-framework cations and water molecules. It was observed that equilibrium properties are slightly dependent on the structure selected for idealized polymorphs.
Trvalý link: http://hdl.handle.net/11104/0182627
Počet záznamů: 1