About: Direct molecular-level Monte Carlo simulation of Joule-Thomson processes

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	We present an application of the recently developed constant enthalpy-constant pressure Monte Carlo method [SMITH, W. R., and LISAL, M., 2002, Phys. Rev. E, 66, 01114] for the direct simulation of Joule-Thomson expansion processes using a molecular-level system model. For the alternative refrigerant HFC-32 (CH2F2), we perform direct simulations of the isenthalpic integral Joule-Thomson effect (temperature drop) resulting from Joule-Thomson expansion from an initial pressure to the representative final pressure of 1 bar. We consider representative expansions from single-phase states yielding final states in both single-phase and two-phase regions. We also predict the dependence of T( P, h) and of the Joule-Thomson coefficient, mu(P,h), on pressure along several representative isenthalps, as well as points on the Joule-Thomson inversion curve. HFC-32 is modelled using a five-site potential taken from the literature, with parameters derived from ab initio calculations and vapour-liquid equilibrium data. We present an application of the recently developed constant enthalpy-constant pressure Monte Carlo method [SMITH, W. R., and LISAL, M., 2002, Phys. Rev. E, 66, 01114] for the direct simulation of Joule-Thomson expansion processes using a molecular-level system model. For the alternative refrigerant HFC-32 (CH2F2), we perform direct simulations of the isenthalpic integral Joule-Thomson effect (temperature drop) resulting from Joule-Thomson expansion from an initial pressure to the representative final pressure of 1 bar. We consider representative expansions from single-phase states yielding final states in both single-phase and two-phase regions. We also predict the dependence of T( P, h) and of the Joule-Thomson coefficient, mu(P,h), on pressure along several representative isenthalps, as well as points on the Joule-Thomson inversion curve. HFC-32 is modelled using a five-site potential taken from the literature, with parameters derived from ab initio calculations and vapour-liquid equilibrium data. (en)
Title	Direct molecular-level Monte Carlo simulation of Joule-Thomson processes Direct molecular-level Monte Carlo simulation of Joule-Thomson processes (en)
skos:prefLabel	Direct molecular-level Monte Carlo simulation of Joule-Thomson processes Direct molecular-level Monte Carlo simulation of Joule-Thomson processes (en)
skos:notation	RIV/44555601:13440/03:00004826!RIV10-MSM-13440___
http://linked.open...avai/riv/aktivita	S
http://linked.open...avai/riv/aktivity	S
http://linked.open...iv/cisloPeriodika	18
http://linked.open...vai/riv/dodaniDat	2010
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	Univerzita Jana Evangelisty Purkyně v Ústí nad Labem / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	604011
http://linked.open...ai/riv/idVysledku	RIV/44555601:13440/03:00004826
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Reaction ensemble method; computer-simulation; phase-equilibria; iinversion curves; carbon-dioxide; fluids; pressure; dynamics, equation; state (en)
http://linked.open.../riv/klicoveSlovo	pressure carbon-dioxide computer-simulation state dynamics equation Reaction ensemble method iinversion curves fluids phase-equilibria
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[8F5D5C5B3DD6]
http://linked.open...i/riv/nazevZdroje	Molecular Physics
http://linked.open...in/vavai/riv/obor	BG
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...UplatneniVysledku	2003
http://linked.open...v/svazekPeriodika	101
http://linked.open...iv/tvurceVysledku	Aim, Karel Lísal, Martin Smith, W. R.
http://linked.open...ain/vavai/riv/wos	000185686500006
issn	0026-8976
number of pages	10 (xsd:int)
http://localhost/t...ganizacniJednotka	13440

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