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Dual Control Cell Reaction Ensemble Molecular Dynamics: A Method for Simulations of Reactions and Adsorption in Porous Materials
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SYSNO ASEP 0104863 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Ostatní články Title Dual Control Cell Reaction Ensemble Molecular Dynamics: A Method for Simulations of Reactions and Adsorption in Porous Materials Title Molekulární dynamika v reakčním souboru. Simulace reakce a adsorpce v porézních materiálech Author(s) Lísal, Martin (UCHP-M) RID, ORCID, SAI
Brennan, J. K. (US)
Smith, W. R. (CA)
Siperstein, F. R. (ES)Source Title Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606
Roč. 121, č. 10 (2004), s. 4901-4912Number of pages 12 s. Language eng - English Country US - United States Keywords molecular dynamics ; adsorption ; porous Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GA203/02/0805 GA ČR - Czech Science Foundation (CSF) IAA4072309 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) CEZ AV0Z4072921 - UCHP-M Annotation We present a simulation tool to study fluid mixtures that are simultaneously chemically reacting and adsorbing in a porous material. The method is a combination of the reaction ensemble Monte Carlo method and the grand canonical molecular dynamics technique. The dual control cell reaction ensemble molecular dynamics method, allows for the calculation of both equilibrium and nonequilibrium transport properties in porous materials such as diffusion coefficients, permeability, and mass flux. We present an application to the dry reforming of methane reaction within a nanoscale reactor model in the presence of a semipermeable membrane that was modeled as a porous material similar to silicalite. Workplace Institute of Chemical Process Fundamentals Contact Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Year of Publishing 2005
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