About: Molecular-level Simulations of Chemical Reaction Equilibrium for Nitric Oxide Dimerization Reaction in Disordered Nanoporous Carbons

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	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. 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. (en) 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. (cs)
Title	Molecular-level Simulations of Chemical Reaction Equilibrium for Nitric Oxide Dimerization Reaction in Disordered Nanoporous Carbons Molecular-level Simulations of Chemical Reaction Equilibrium for Nitric Oxide Dimerization Reaction in Disordered Nanoporous Carbons (en) Molekulární simulace chemické reakce dimerizace oxidu dusnatého v neuspořádaném nanoporozním uhlíku (cs)
skos:prefLabel	Molecular-level Simulations of Chemical Reaction Equilibrium for Nitric Oxide Dimerization Reaction in Disordered Nanoporous Carbons Molecular-level Simulations of Chemical Reaction Equilibrium for Nitric Oxide Dimerization Reaction in Disordered Nanoporous Carbons (en) Molekulární simulace chemické reakce dimerizace oxidu dusnatého v neuspořádaném nanoporozním uhlíku (cs)
skos:notation	RIV/67985858:_____/08:00312112!RIV09-AV0-67985858
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(1ET400720409), P(1ET400720507), P(GA203/08/0094), P(IAA400720710), P(KAN400720701), Z(AV0Z40720504)
http://linked.open...iv/cisloPeriodika	1-2
http://linked.open...vai/riv/dodaniDat	2009
http://linked.open...aciTvurceVysledku	Lísal, Martin
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav chemických procesů AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	380364
http://linked.open...ai/riv/idVysledku	RIV/67985858:_____/08:00312112
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	nanoporous carbon; adsorption model; remc (en)
http://linked.open.../riv/klicoveSlovo	adsorption model nanoporous carbon remc
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[38A92D374ED5]
http://linked.open...i/riv/nazevZdroje	Fluid Phase Equilibria
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...vavai/riv/projekt	Applicationof advanced simulation methods for studying the structure, physico-chemical properties, and preparationof composites and nanomaterials Molecular simulations at extreme experimental conditions: Application of advanced methods to geochemistry Determination of the phase and state behaviour of fluids and fluid mixtures for processes at superambient conditions: molecular-based theory and experiment Hierarchic nanosystems for microelektronics Computer modeling of structural, dynamical and transport properties of fluids in nanospace
http://linked.open...UplatneniVysledku	2008
http://linked.open...v/svazekPeriodika	272
http://linked.open...iv/tvurceVysledku	Lísal, Martin Smith, W. R. Cosoli, P. Gubbins, K. E. Jain, S. K.
http://linked.open...ain/vavai/riv/wos	260711800003
http://linked.open...n/vavai/riv/zamer	Investigation of multiphase reacting systems for the design of processes important in synthesis and preparation of novel materials, in energy production and in environmental protection
issn	0378-3812
number of pages	14 (xsd:int)

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