Reaction ensemble molecular dynamics: Direct simulation of the dynamic equilibrium properties of chemically reacting mixtures.

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F44555601%3A13440%2F04%3A00004223" target="_blank" >RIV/44555601:13440/04:00004223 - isvavai.cz</a>

Alternative codes found

RIV/67985858:_____/04:00340737

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Reaction ensemble molecular dynamics: Direct simulation of the dynamic equilibrium properties of chemically reacting mixtures.

Original language description

molecular simulation method to study the dynamics of chemically reacting mixtures is presented. The method uses a combination of stochastic and dynamic simulation steps, allowing for the simulation of both thermodynamic and transport properties. The method couples a molecular dynamics simulation cell (termed dynamic cell) to a reaction mixture simulation cell (termed control cell) that is formulated upon the reaction ensemble Monte Carlo (RxMC) method, hence the term reaction ensemble molecular dynamics. Thermodynamic and transport properties are calculated in the dynamic cell by using a constant-temperature molecular dynamics simulation method. RxMC forward and reverse reaction steps are performed in the control cell only, while molecular dynamics steps are performed in both the dynamic cell and the control cell. The control cell, which acts as a sink and source reservoir, is maintained at reaction equilibrium conditions via the RxMC algorithm. The reaction ensemble molecular dynamics

Czech name

Molekulární dynamika v reakčním souboru. Simulace rovnovážných dynamických vlastností chemicky reagujících směsí

Czech description

Byla vyvinuta metoda molekulární dynamika v reakčním souboru pro simulaci rovnovážných dynamických vlastností chemicky reagujících směsí. Metoda byla testována pro syntézu amoniaku.

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

<a href="/en/project/GA203%2F03%2F1588" target="_blank" >GA203/03/1588: Phase equilibria in reacting systems</a><br>

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

Physical review

ISSN

1539-3755

e-ISSN

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Volume of the periodical

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Issue of the periodical within the volume

6

Country of publishing house

US - UNITED STATES

Number of pages

1

Pages from-to

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UT code for WoS article

000226298700008

EID of the result in the Scopus database

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