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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	Understanding and predicting the equilibrium behaviour of chemically reacting systems in highly non-ideal environments is critical to many fields of science and technology, including solvation, nanoporous materials, catalyst design, combustion and propulsion science, shock physics and many more. A method with recent success in predicting the equilibrium behaviour of reactions under non-ideal conditions is the reaction ensemble Monte Carlo method (RxMC). RxMC has been applied to reactions confined in porous solids or near solid surfaces, reactions at high temperature and/or high pressure, reactions in solution and at phase interfaces. The only required information is a description of the intermolecular forces among the system molecules and standard free-energy data for the reacting components. Extensions of the original method include its combination with algorithms for systems involving phase equilibria, constant-enthalpy and constant-internal energy adiabatic conditions. Understanding and predicting the equilibrium behaviour of chemically reacting systems in highly non-ideal environments is critical to many fields of science and technology, including solvation, nanoporous materials, catalyst design, combustion and propulsion science, shock physics and many more. A method with recent success in predicting the equilibrium behaviour of reactions under non-ideal conditions is the reaction ensemble Monte Carlo method (RxMC). RxMC has been applied to reactions confined in porous solids or near solid surfaces, reactions at high temperature and/or high pressure, reactions in solution and at phase interfaces. The only required information is a description of the intermolecular forces among the system molecules and standard free-energy data for the reacting components. Extensions of the original method include its combination with algorithms for systems involving phase equilibria, constant-enthalpy and constant-internal energy adiabatic conditions. (en) Přehledný článek o simulacích chemických rovnováh v reagujících sytémech pomocí metody reakčního ensemblu Monte Carlo. (cs)
Title	Simulation of Chemical Reaction Equilibria by the Reaction Ensemble Monte Carlo Method: Simulace rovnovážné chemické reakce metodou reakčního ansamblu Monte Carlo: Přehled (cs) Simulation of Chemical Reaction Equilibria by the Reaction Ensemble Monte Carlo Method: (en)
skos:prefLabel	Simulation of Chemical Reaction Equilibria by the Reaction Ensemble Monte Carlo Method: Simulace rovnovážné chemické reakce metodou reakčního ansamblu Monte Carlo: Přehled (cs) Simulation of Chemical Reaction Equilibria by the Reaction Ensemble Monte Carlo Method: (en)
skos:notation	RIV/67985858:_____/08:00309026!RIV09-AV0-67985858
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(1ET400720409), P(1ET400720507), P(GA203/05/0725), P(IAA400720710), P(KAN400720701), Z(AV0Z40720504)
http://linked.open...iv/cisloPeriodika	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	394855
http://linked.open...ai/riv/idVysledku	RIV/67985858:_____/08:00309026
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	simulation; review; reaction equilibria (en)
http://linked.open.../riv/klicoveSlovo	review simulation reaction equilibria
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[88694516585E]
http://linked.open...i/riv/nazevZdroje	Molecular Simulation
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	6 (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 Molecular-level simulations of chemically-reacting fluids in nanoporous materials
http://linked.open...UplatneniVysledku	2008
http://linked.open...v/svazekPeriodika	34
http://linked.open...iv/tvurceVysledku	Lísal, Martin Brennan, J. K. Smith, W. R. Johnson, J. K. Turner, C. H. Gubbins, K. E.
http://linked.open...ain/vavai/riv/wos	255688500002
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	0892-7022
number of pages	28 (xsd:int)

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