About: Low-Temperature Vapor-Liquid Equilibria from Parallelized Molecular Dynamics Simulations. Application to 1- and 2-Methylnaphthalene

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	A parallelized sampling version of the Gibbs Ensemble has been implemented to predict low-temperature vapor-liquid equilibria of 1- and 2-methylnaphthalene modeled by anisotropic united atom potentials. The simulation were performed at the low temperature of 364.2 K at which common direct simulation methods fail due to particle transfer problems. The simulation results are compared with published results obtained from the Gibbs-Duhem integration method and with experimental data. Both methods are compared and discussed in terms of computational efficiency and with respect to their future use at other thermodynamic conditions. A parallelized sampling version of the Gibbs Ensemble has been implemented to predict low-temperature vapor-liquid equilibria of 1- and 2-methylnaphthalene modeled by anisotropic united atom potentials. The simulation were performed at the low temperature of 364.2 K at which common direct simulation methods fail due to particle transfer problems. The simulation results are compared with published results obtained from the Gibbs-Duhem integration method and with experimental data. Both methods are compared and discussed in terms of computational efficiency and with respect to their future use at other thermodynamic conditions. (en)
Title	Low-Temperature Vapor-Liquid Equilibria from Parallelized Molecular Dynamics Simulations. Application to 1- and 2-Methylnaphthalene Low-Temperature Vapor-Liquid Equilibria from Parallelized Molecular Dynamics Simulations. Application to 1- and 2-Methylnaphthalene (en)
skos:prefLabel	Low-Temperature Vapor-Liquid Equilibria from Parallelized Molecular Dynamics Simulations. Application to 1- and 2-Methylnaphthalene Low-Temperature Vapor-Liquid Equilibria from Parallelized Molecular Dynamics Simulations. Application to 1- and 2-Methylnaphthalene (en)
skos:notation	RIV/67985858:_____/06:00341494!RIV10-AV0-67985858
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(1ET400720409), P(1ET400720507), Z(AV0Z40720504)
http://linked.open...iv/cisloPeriodika	24
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Nezbeda, Ivo 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	483710
http://linked.open...ai/riv/idVysledku	RIV/67985858:_____/06:00341494
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	molecular dynamics; simulations; VLE (en)
http://linked.open.../riv/klicoveSlovo	molecular dynamics simulations VLE
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[C2241AB0B681]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry B
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (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
http://linked.open...UplatneniVysledku	2006
http://linked.open...v/svazekPeriodika	110
http://linked.open...iv/tvurceVysledku	Lísal, Martin Nezbeda, Ivo Rousseau, B. Teuler, J.-M. Ungerer, P.
http://linked.open...ain/vavai/riv/wos	000238284600069
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	1520-6106
number of pages	6 (xsd:int)

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