Dual Control Cell Reaction Ensemble Molecular Dynamics: A Method for Simulations of Reactions and Adsorption in Porous Materials
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F04%3A00104863" target="_blank" >RIV/67985858:_____/04:00104863 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Dual Control Cell Reaction Ensemble Molecular Dynamics: A Method for Simulations of Reactions and Adsorption in Porous Materials
Original language description
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 anapplication 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.
Czech name
Molekulární dynamika v reakčním souboru. Simulace reakce a adsorpce v porézních materiálech
Czech description
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.
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2004
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Physics
ISSN
0021-9606
e-ISSN
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Volume of the periodical
121
Issue of the periodical within the volume
10
Country of publishing house
US - UNITED STATES
Number of pages
12
Pages from-to
4901-4912
UT code for WoS article
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EID of the result in the Scopus database
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