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Chemical Reaction Equilibrium in Nanoporous Materials: NO Dimerization Reaction in Carbon Slit Nanopores
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SYSNO ASEP 0049463 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Ostatní články Title Chemical Reaction Equilibrium in Nanoporous Materials: NO Dimerization Reaction in Carbon Slit Nanopores Title Chemicko-reakční rovnováha v nanoporézních materiálech: NO dimerizační reakce v rovinných uhlíkových nanopórech Author(s) Lísal, Martin (UCHP-M) RID, ORCID, SAI
Brennan, J.K. (US)
Smith, W.R. (CA)Source Title Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606
Roč. 124, č. 6 (2006), s. 64712.1-64712.14Number of pages 14 s. Language eng - English Country US - United States Keywords nanopore ; NO dimerization ; reaction Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GA203/05/0725 GA ČR - Czech Science Foundation (CSF) 1ET400720507 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) 1ET400720409 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) CEZ AV0Z40720504 - UCHP-M (2005-2011) Annotation 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 reaction equilibrium with respect to the reaction conversion, fluid structure, and self-diffusion coefficients. Workplace Institute of Chemical Process Fundamentals Contact Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Year of Publishing 2007
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