About: Dual Control Cell Reaction Ensemble Molecular Dynamics: A Method for Simulations of Reactions and Adsorption in Porous Materials

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About: Dual Control Cell Reaction Ensemble Molecular Dynamics: A Method for Simulations of Reactions and Adsorption in Porous Materials Goto Sponge NotDistinct Permalink

An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Byla vyvinuta nová metoda pro modelování reakčních směsí v porézních materiálech. Metoda kombinuje Monte Carlo simulace v reakčním souboru a metodu molekulární dynamiky. Metoda je testována pro hypotetický příklad nanoreaktoru. (cs) We present a simulation tool to study fluid mixtures that are simultaneously chemically reacting and adsorbing in a porous material. The method is a combination of the reaction ensemble Monte Carlo method and the grand canonical molecular dynamics technique. The dual control cell reaction ensemble molecular dynamics method, allows for the calculation of both equilibrium and nonequilibrium transport properties in porous materials such as diffusion coefficients, permeability, and mass flux. We present an application to the dry reforming of methane reaction within a nanoscale reactor model in the presence of a semipermeable membrane that was modeled as a porous material similar to silicalite. We present a simulation tool to study fluid mixtures that are simultaneously chemically reacting and adsorbing in a porous material. The method is a combination of the reaction ensemble Monte Carlo method and the grand canonical molecular dynamics technique. The dual control cell reaction ensemble molecular dynamics method, allows for the calculation of both equilibrium and nonequilibrium transport properties in porous materials such as diffusion coefficients, permeability, and mass flux. We present an application to the dry reforming of methane reaction within a nanoscale reactor model in the presence of a semipermeable membrane that was modeled as a porous material similar to silicalite. (en)
Title	Dual Control Cell Reaction Ensemble Molecular Dynamics: A Method for Simulations of Reactions and Adsorption in Porous Materials Dual Control Cell Reaction Ensemble Molecular Dynamics: A Method for Simulations of Reactions and Adsorption in Porous Materials (en) Molekulární dynamika v reakčním souboru. Simulace reakce a adsorpce v porézních materiálech (cs)
skos:prefLabel	Dual Control Cell Reaction Ensemble Molecular Dynamics: A Method for Simulations of Reactions and Adsorption in Porous Materials Dual Control Cell Reaction Ensemble Molecular Dynamics: A Method for Simulations of Reactions and Adsorption in Porous Materials (en) Molekulární dynamika v reakčním souboru. Simulace reakce a adsorpce v porézních materiálech (cs)
skos:notation	RIV/67985858:_____/04:00104863!RIV/2005/GA0/A27005/N
http://linked.open.../vavai/riv/strany	4901;4912
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA203/02/0805), P(IAA4072309), Z(AV0Z4072921)
http://linked.open...iv/cisloPeriodika	10
http://linked.open...vai/riv/dodaniDat	2005
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	561280
http://linked.open...ai/riv/idVysledku	RIV/67985858:_____/04:00104863
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	molecular dynamics;adsorption;porous (en)
http://linked.open.../riv/klicoveSlovo	porous adsorption molecular dynamics
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[49A7DF9D4078]
http://linked.open...i/riv/nazevZdroje	Journal of Chemical Physics
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	Molecular Modeling of Supercritical Carbon Dioxide-Surfactant-Solute Systems Prediction of Solubility for Large Molecules in Solvents by Parallelized Molecular Simulation Methods
http://linked.open...UplatneniVysledku	2004
http://linked.open...v/svazekPeriodika	121
http://linked.open...iv/tvurceVysledku	Lísal, Martin Brennan, J. K. Smith, W. R. Siperstein, F. R.
http://linked.open...n/vavai/riv/zamer	Theoretical fundamentals of chemical processes: equilibrium and dynamic behavior of multiphase reacting systems
issn	0021-9606
number of pages	12 (xsd:int)

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