Chemical Reaction Equilibrium in Nanoporous Materials: NO Dimerization Reaction in Carbon Slit Nanopores

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F06%3A00049463" target="_blank" >RIV/67985858:_____/06:00049463 - isvavai.cz</a>

Alternative codes found

RIV/44555601:13440/06:00003279

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Chemical Reaction Equilibrium in Nanoporous Materials: NO Dimerization Reaction in Carbon Slit Nanopores

Original language description

We present a molecular-level simulation study of the effects of confinement on chemical reaction equilibrium in nanoporous materials.We use the reaction ensemble Monte Carlo (RxMC) method to investigate the effects of temperature, nanopore size, bulk pressure, and capillary condensation on the nitric oxide dimerization reaction in a model carbon slit nanopore in equilibrium with a bulk reservoir. In addition to the RxMC simulations, we also utilize the molecular-dynamics method to determine self-diffusion coefficients for confined nonreactive mixtures of nitric oxide monomers and dimers at compositions obtained from the RxMC simulations. We analyze the effects of the temperature, nanopore width, bulk pressure, and capillary condensation on the reactionequilibrium with respect to the reaction conversion, fluid structure, and self-diffusion coefficients.

Czech name

Chemicko-reakční rovnováha v nanoporézních materiálech: NO dimerizační reakce v rovinných uhlíkových nanopórech

Czech description

Článek studuje vlivy nanoporézních materiálů na reakční rovnováhu pomocí molekulárních simulací-pomocí Monte Carlo simulací v reakčním souboru a pomocí molekulární dynamiky. Konkrétně jsou studovány vlivy teploty, tlaku, šířky póru a kapilární kondenzacena chemicko-reakční rovnováhu NO dimerizační reakce.

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

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)

Publication year

2006

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

124

Issue of the periodical within the volume

6

Country of publishing house

US - UNITED STATES

Number of pages

14

Pages from-to

"64712.1"-"64712.14"

UT code for WoS article

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EID of the result in the Scopus database

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