0104863 - UCHP-M 20040117 RIV US eng J - Journal Article
Lísal, Martin - Brennan, J. K. - Smith, W. R. - Siperstein, F. R.
Dual Control Cell Reaction Ensemble Molecular Dynamics: A Method for Simulations of Reactions and Adsorption in Porous Materials.
[Molekulární dynamika v reakčním souboru. Simulace reakce a adsorpce v porézních materiálech.]
Journal of Chemical Physics. Roč. 121, č. 10 (2004), s. 4901-4912. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR GA203/02/0805; GA AV ČR IAA4072309
Grant - others:NRCC(CA) OGP 1041
Institutional research plan: CEZ:AV0Z4072921
Keywords : molecular dynamics * adsorption * porous
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.105, year: 2004

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.

Byla vyvinuta nová metoda pro modelování reakčních směsí v porézních materiálech. Metoda kombinuje Monte Carlo simulace v reakčním souboru a metodu molekulární dynamiky. Metoda je testována pro hypotetický příklad nanoreaktoru.
Permanent Link: http://hdl.handle.net/11104/0012124