Number of the records: 1  

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

  1. 1.
    0049463 - UCHP-M 20060012 RIV US eng J - Journal Article
    Lísal, Martin - Brennan, J.K. - Smith, W.R.
    Chemical Reaction Equilibrium in Nanoporous Materials: NO Dimerization Reaction in Carbon Slit Nanopores.
    [Chemicko-reakční rovnováha v nanoporézních materiálech: NO dimerizační reakce v rovinných uhlíkových nanopórech.]
    Journal of Chemical Physics. Roč. 124, č. 6 (2006), s. 64712.1-64712.14. ISSN 0021-9606
    R&D Projects: GA ČR(CZ) GA203/05/0725; GA AV ČR(CZ) 1ET400720507; GA AV ČR(CZ) 1ET400720409
    Institutional research plan: CEZ:AV0Z40720504
    Keywords : nanopore * NO dimerization * reaction
    Subject RIV: CF - Physical ; Theoretical Chemistry
    Impact factor: 3.166, year: 2006

    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.

    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 kondenzace na chemicko-reakční rovnováhu NO dimerizační reakce.
    Permanent Link: http://hdl.handle.net/11104/0139844