0312112 - ÚCHP 2009 RIV NL eng J - Journal Article
Lísal, Martin - Cosoli, P. - Smith, W. R. - Jain, S.K. - Gubbins, K.E.
Molecular-level Simulations of Chemical Reaction Equilibrium for Nitric Oxide Dimerization Reaction in Disordered Nanoporous Carbons.
[Molekulární simulace chemické reakce dimerizace oxidu dusnatého v neuspořádaném nanoporozním uhlíku.]
Fluid Phase Equilibria. Roč. 272, 1-2 (2008), s. 18-31. ISSN 0378-3812. E-ISSN 1879-0224
R&D Projects: GA ČR GA203/08/0094; GA AV ČR 1ET400720409; GA AV ČR 1ET400720507; GA AV ČR KAN400720701; GA AV ČR IAA400720710
Institutional research plan: CEZ:AV0Z40720504
Keywords : nanoporous carbon * adsorption model * remc
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.699, year: 2008

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 Hybrid Reverse Monte Carlo method, differing by the processing conditions used in the preparation of the corresponding real material.

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.
Permanent Link: http://hdl.handle.net/11104/0163257