Počet záznamů: 1

A Molecular Simulation Study of Adsorption of Nitrogen and Methane in Titanium Silicate (ETS-4)

  1. 1.
    0338991 - UCHP-M 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