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A Molecular Simulation Study of Adsorption of Nitrogen and Methane in Titanium Silicate (ETS-4)
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SYSNO ASEP 0338991 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title A Molecular Simulation Study of Adsorption of Nitrogen and Methane in Titanium Silicate (ETS-4) Author(s) Siperstein, F.R. (GB)
Lísal, Martin (UCHP-M) RID, ORCID, SAI
Brennan, J.K. (US)Source Title Collection of Czechoslovak Chemical Communications. - : Ústav organické chemie a biochemie AV ČR, v. v. i. - ISSN 0010-0765
Roč. 75, č. 2 (2010), s. 145-164Number of pages 20 s. Language eng - English Country CZ - Czech Republic Keywords adsorption isotherms ; grand canonical monte carlo ; self diffusion Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GA203/08/0094 GA ČR - Czech Science Foundation (CSF) KAN400720701 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) 1ET400720507 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) CEZ AV0Z40720504 - UCHP-M (2005-2011) UT WOS 000277125800001 DOI 10.1135/cccc2009102 Annotation 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. Workplace Institute of Chemical Process Fundamentals Contact Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Year of Publishing 2011
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