About: Density functional study of chemical reaction equilibrium for dimerization reactions in slit and cylindrical nanopores

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About: Density functional study of chemical reaction equilibrium for dimerization reactions in slit and cylindrical nanopores Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	We present a theoretical study of the effects of confinement on chemical reaction equilibrium in slit and cylindrical nanopores. We use a density functional theory (DFT) to investigate the effects of temperature, pore geometry, bulk pressure, transition layering, and capillary condensation on a dimerization reaction that mimics the nitric oxide dimerization reaction, 2NO reversible arrow (NO)(2), in carbonlike slit and cylindrical nanopores in equilibrium with a vapor reservoir. In addition to the DFT calculations, we also utilize the reaction ensemble Monte Carlo method to supplement the DFT results for reaction conversion. This work is an extension of the previous DFT study by Tripathi and Chapman [J. Chem. Phys. 118, 7993 (2003)] on the dimerization reactions confined in the planar slits. We present a theoretical study of the effects of confinement on chemical reaction equilibrium in slit and cylindrical nanopores. We use a density functional theory (DFT) to investigate the effects of temperature, pore geometry, bulk pressure, transition layering, and capillary condensation on a dimerization reaction that mimics the nitric oxide dimerization reaction, 2NO reversible arrow (NO)(2), in carbonlike slit and cylindrical nanopores in equilibrium with a vapor reservoir. In addition to the DFT calculations, we also utilize the reaction ensemble Monte Carlo method to supplement the DFT results for reaction conversion. This work is an extension of the previous DFT study by Tripathi and Chapman [J. Chem. Phys. 118, 7993 (2003)] on the dimerization reactions confined in the planar slits. (en)
Title	Density functional study of chemical reaction equilibrium for dimerization reactions in slit and cylindrical nanopores Density functional study of chemical reaction equilibrium for dimerization reactions in slit and cylindrical nanopores (en)
skos:prefLabel	Density functional study of chemical reaction equilibrium for dimerization reactions in slit and cylindrical nanopores Density functional study of chemical reaction equilibrium for dimerization reactions in slit and cylindrical nanopores (en)
skos:notation	RIV/60461373:22340/09:00022014!RIV10-MSM-22340___
http://linked.open...avai/riv/aktivita	P S Z
http://linked.open...avai/riv/aktivity	P(1ET400720507), P(GA203/05/0725), P(IAA400720710), P(KAN400720701), S, Z(AV0Z40720504)
http://linked.open...iv/cisloPeriodika	16
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Malijevský, Alexandr
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	Vysoká škola chemicko-technologická v Praze / Fakulta chemicko-inženýrská
http://linked.open...dnocenehoVysledku	309458
http://linked.open...ai/riv/idVysledku	RIV/60461373:22340/09:00022014
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	CANONICAL MONTE-CARLO; 4 BONDING SITES; ASSOCIATING FLUIDS; NITRIC-OXIDE; CONFINED SYSTEMS; SIMULATION; NO; NANOTUBES (en)
http://linked.open.../riv/klicoveSlovo	NITRIC-OXIDE NO SIMULATION ASSOCIATING FLUIDS 4 BONDING SITES CANONICAL MONTE-CARLO CONFINED SYSTEMS NANOTUBES
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[11ECE40A42E2]
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	2 (xsd:int)
http://linked.open...vavai/riv/projekt	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 Molecular-level simulations of chemically-reacting fluids in nanoporous materials
http://linked.open...UplatneniVysledku	2009
http://linked.open...v/svazekPeriodika	130
http://linked.open...iv/tvurceVysledku	Lísal, Martin Malijevský, Alexandr
http://linked.open...ain/vavai/riv/wos	000266885200069
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	0021-9606
number of pages	12 (xsd:int)
http://localhost/t...ganizacniJednotka	22340

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