Dual control cell reaction ensemble molecular dynamics: A method for simulations od reactions and adsorption in porous materials.

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F44555601%3A13440%2F04%3A00003408" target="_blank" >RIV/44555601:13440/04:00003408 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Dual control cell reaction ensemble molecular dynamics: A method for simulations od 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 dual control volume grand canonical molecular dynamics technique. The method, termed 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. Control cells, which are in direct physical contact with the porous solid, are used to maintain the desired reaction and flow conditions for the system. The simulation setup closely mimics an actual experimental system in which the thermodynamic and flow parameters are precisely controlled. We present an application of the method to the dry reforming of methane reaction within a nanoscale reactor model in the presence of a semipermeable membrane that was modeled

Czech name

Molekulární dynamika v reakčním souboru: Metoda pro 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.

Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

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Continuities

S - Specificky vyzkum na vysokych skolach

Publication year

2004

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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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