Effects of Porous Solid Properties on Chemically-Reacting Systems: Dual Control Volume Reaction Ensemble Molecular Dynamics Simulations.

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F44555601%3A13440%2F04%3A00003407" target="_blank" >RIV/44555601:13440/04:00003407 - 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

Effects of Porous Solid Properties on Chemically-Reacting Systems: Dual Control Volume Reaction Ensemble Molecular Dynamics Simulations.

Original language description

We present a study of the effects of porous solid characteristics on both the thermodynamic and transport properties of chemicalIy reacting mixtures. A noveI method, termed the Dual ControI Volume Reaction Ensemble Molecular Dynamics method (DCV-RxMD), is used. DCV-RxMD is akin to the duaI controI volume grand canonical molecular dynamics method, which incorporates aspects of the grand canonical Monte Carlo method and the constant-temperature molecular dynamics (MD) simulation method. In the DCV-RxMD method however, configurational space in one controI volume is explored using the grand canonical Monte Carlo method, while configurational space in the other controI volume is explored using the Reaction Ensemble Monte Carlo method. Thermodynamic and transport properties of the reacting mixture are calculated in the dynamic celI by using the constant-temperature MD simulation method. RxMC forward and reverse reaction steps are performed in controI celI I only; grand canonical ensemble ins

Czech name

Vlivy porozity na vlastnosti chemicky reagujících směsí: Molekulární dynamika v reakčním souboru

Czech description

Je prezentována nová metoda pro modelování směsí, v kterých probíhá reakce a zároveň adsorbují v porézních materiálech. Metoda kombinuje Monte Carlo simulace v reakčním souboru a metodu molekulární dynamiky. Metoda je testována pro hypotetický příklad nanoreaktoru.

Type

D - Article in proceedings

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

Article name in the collection

3rd International Conference Computational Modeling&Simulation of Materials

ISBN

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ISSN

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e-ISSN

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Number of pages

10

Pages from-to

287-296

Publisher name

Techna Group s.r.l.

Place of publication

Faenza, Itálie

Event location

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Event date

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Type of event by nationality

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UT code for WoS article

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