Molecular-Level Simulations of Chemical Reaction Equilibrium and Diffusion in Slit and Cylindrical Nanopores: Model Dimerisation Reactions

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F13%3A00398865" target="_blank" >RIV/67985858:_____/13:00398865 - isvavai.cz</a>

Alternative codes found

RIV/60076658:12310/13:43885260 RIV/44555601:13440/13:43885017

Result on the web

<a href="http://dx.doi.org/10.1080/08927022.2013.797576" target="_blank" >http://dx.doi.org/10.1080/08927022.2013.797576</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1080/08927022.2013.797576" target="_blank" >10.1080/08927022.2013.797576</a>

Result language

angličtina

Original language name

Molecular-Level Simulations of Chemical Reaction Equilibrium and Diffusion in Slit and Cylindrical Nanopores: Model Dimerisation Reactions

Original language description

A molecular-level simulation study of the effects of confinement on chemical reaction equilibrium and diffusion in both slit and cylindrical nanopores is presented. First, the reaction ensemble Monte Carlo (RxMC) method is implemented to investigate theeffects of nanopore size and geometry, and bulk pressure on the model dimerisation reaction, 2AOB, in slit and cylindrical nanopores in equilibrium with a vapour-phase reservoir. After determining the reaction equilibrium concentrations in the nanopore phase from RxMC simulations, canonical molecular dynamics (MD) is implemented to study the diffusion of fluid mixtures with concentrations matching the final average concentrations from the RxMC simulations. The canonical MD imulations mimic a diffusion-limited reacting system, where it is assumed that the reaction rates are very fast relative to the diffusion, and therefore assumed that chemical equilibrium is effectively maintained and unperturbed at all times in the system. The diffusi

Czech name

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Czech description

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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

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2013

Confidentiality

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

Name of the periodical

Molecular Simulation

ISSN

0892-7022

e-ISSN

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Volume of the periodical

39

Issue of the periodical within the volume

13

Country of publishing house

GB - UNITED KINGDOM

Number of pages

18

Pages from-to

1103-1120

UT code for WoS article

000326015000010

EID of the result in the Scopus database

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