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

0338991 - ÚCHP 2011 RIV CZ eng J - Journal Article
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
R&D Projects: GA ČR GA203/08/0094; GA AV ČR KAN400720701; GA AV ČR 1ET400720507
Grant - others:NMP3(XE) CT/2006/033304; GC(ES) BE00334
Institutional research plan: CEZ:AV0Z40720504
Keywords : adsorption isotherms * grand canonical monte carlo * self diffusion
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 0.853, year: 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.
Permanent Link: http://hdl.handle.net/11104/0182627