About: Low Temperature Vapor-Liquid Equilibria from Parallelized Molecular Dynamics Simulation: 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 [M. Strnad, I. Nezbeda, Mol. Phys. 98 (2000) 1887-1894] 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 temperature of 364.2 K where 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 [M. Strnad, I. Nezbeda, Mol. Phys. 98 (2000) 1887-1894] 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 temperature of 364.2 K where 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) Pomocí paralelní verze Gibbsova souboru byla předpovězena nízkoteplotní rovnováha kapalina-pára 1- a 2-metylnaftalenu modelovaného pomocí anisotropických “united atom“ potenciálů. Simulace byly provedeny při teplotě 364.2 K, kde běžné přímé simulační metody selhávají vzhledem k nízké efektivitě přenosu částic mezi fázemi. Dosažené simulační výsledky jsou porovnány jak s publikovanými simulačními daty získanými pomocí Gibbsovy-Duhemovy integrace tak i s experimentálními daty. (cs)
Title	Low Temperature Vapor-Liquid Equilibria from Parallelized Molecular Dynamics Simulation: Application to 1- and 2-Methylnaphthalene Simulace nízkoteplotní rovnováhy kapalina-pára pomocí paralelní molekulární dynamiky. Aplikace na 1- a 2-metylnaftalen (cs) Low Temperature Vapor-Liquid Equilibria from Parallelized Molecular Dynamics Simulation: Application to 1- and 2-Methylnaphthalene (en)
skos:prefLabel	Low Temperature Vapor-Liquid Equilibria from Parallelized Molecular Dynamics Simulation: Application to 1- and 2-Methylnaphthalene Simulace nízkoteplotní rovnováhy kapalina-pára pomocí paralelní molekulární dynamiky. Aplikace na 1- a 2-metylnaftalen (cs) Low Temperature Vapor-Liquid Equilibria from Parallelized Molecular Dynamics Simulation: Application to 1- and 2-Methylnaphthalene (en)
skos:notation	RIV/67985858:_____/06:00055061!RIV07-AV0-67985858
http://linked.open.../vavai/riv/strany	321;324
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(IAA4072301), Z(AV0Z40720504)
http://linked.open...vai/riv/dodaniDat	2007
http://linked.open...aciTvurceVysledku	Nezbeda, Ivo Lísal, Martin Aim, Karel
http://linked.open.../riv/druhVysledku	D - Článek ve sborníku
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	483670
http://linked.open...ai/riv/idVysledku	RIV/67985858:_____/06:00055061
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	molecular dynamics; naphthalene; simulation (en)
http://linked.open.../riv/klicoveSlovo	simulation naphthalene molecular dynamics
http://linked.open...ontrolniKodProRIV	[7DEFE348AEB7]
http://linked.open...v/mistoKonaniAkce	Helsingor
http://linked.open...i/riv/mistoVydani	Lyngby
http://linked.open...i/riv/nazevZdroje	Proceedings.
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	6 (xsd:int)
http://linked.open...vavai/riv/projekt	Description of thermodynamic behaviour of fluid systems at superambient conditions based on molecular models
http://linked.open...UplatneniVysledku	2006
http://linked.open...iv/tvurceVysledku	Aim, Karel Lísal, Martin Nezbeda, Ivo Rousseau, B. Teuler, J.-M. Ungerer, P.
http://linked.open...vavai/riv/typAkce	WRD - Světová
http://linked.open.../riv/zahajeniAkce	2006-06-28 (xsd:date)
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
number of pages	4 (xsd:int)
http://purl.org/ne...btex#hasPublisher	Technical University of Denmark
https://schema.org/isbn	87-91435-39-0

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