Molecular-level Simulations of Chemical Reaction Equilibrium for Nitric Oxide Dimerization Reaction in Disordered Nanoporous Carbons
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F08%3A00312112" target="_blank" >RIV/67985858:_____/08:00312112 - isvavai.cz</a>
Alternative codes found
RIV/44555601:13440/08:00004179
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Molecular-level Simulations of Chemical Reaction Equilibrium for Nitric Oxide Dimerization Reaction in Disordered Nanoporous Carbons
Original language description
We report a molecular-level simulation study of the effects of confinement on chemical reaction equilibrium for the NO dimerization reaction, 2NO=NO)2, in disordered nanoporous carbons. We use the Reaction Ensemble Monte Carlo (RxMC) method to investigate the effects of temperature and bulk pressure on the reaction conversion in three models of disordered nanoporous carbons obtained from sucrose in equilibrium with a vapor reservoir. Atomistic models of the carbons used were constructed using the HybridReverse Monte Carlo method, differing by the processing conditions used in the preparation of the corresponding real material.
Czech name
Molekulární simulace chemické reakce dimerizace oxidu dusnatého v neuspořádaném nanoporozním uhlíku
Czech description
Článek se zabývá Monte Carlo simulací v reakčním souboru NO dimerizační chemickou rovnováhou v neuspořádaných uhlíkových nanostrukturách. Vedle molekulárních simulací jsou testovány i termodynamické adsorpční modely.
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
2008
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Fluid Phase Equilibria
ISSN
0378-3812
e-ISSN
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Volume of the periodical
272
Issue of the periodical within the volume
1-2
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
14
Pages from-to
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UT code for WoS article
260711800003
EID of the result in the Scopus database
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