About: Thermal Properties of Supercritical Carbon Dioxide by Monte Carlo Simulations

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	We present simulation results for the volume expansivity, isothermal compressibility, isobaric heat capacity, Joule-Thomson coefficient and speed of sound for carbon dioxide (SO2) in the supercitritical region, using the fluctuation method based on Monte Carlo simulations in the isothermal-isobaric ensemble. We model CO 2 as a quadrupolar two-center Lennard-Jones fluid with potential parameters reported in the literature, derived from vapor-liquid equilibria (VLE) of CO 2. We compare simulation results with an equation of state (EOS) for the two-center Lennard-Jones plus point quadrupole (2CLJQ) fluid and with a multiparametric EOS adjusted to represent CO 2 experimetnal data. It is concluded that the VLE-based parameters used to model CO 2 as a quadrupolar two-centet Lennard-Jones fluid (both simulations and EOS) can be used with confidence for the prediction of thermodynamic properties, including those of industrial interest such as the speed of sound or Joule-Thomson coefficient, for CO 2 in the su We present simulation results for the volume expansivity, isothermal compressibility, isobaric heat capacity, Joule-Thomson coefficient and speed of sound for carbon dioxide (SO2) in the supercitritical region, using the fluctuation method based on Monte Carlo simulations in the isothermal-isobaric ensemble. We model CO 2 as a quadrupolar two-center Lennard-Jones fluid with potential parameters reported in the literature, derived from vapor-liquid equilibria (VLE) of CO 2. We compare simulation results with an equation of state (EOS) for the two-center Lennard-Jones plus point quadrupole (2CLJQ) fluid and with a multiparametric EOS adjusted to represent CO 2 experimetnal data. It is concluded that the VLE-based parameters used to model CO 2 as a quadrupolar two-centet Lennard-Jones fluid (both simulations and EOS) can be used with confidence for the prediction of thermodynamic properties, including those of industrial interest such as the speed of sound or Joule-Thomson coefficient, for CO 2 in the su (en) Článek studuje pomocí Monte Carlo simulací termodynamických vlastností superkritického oxidu uhličitého. CO2 je modelován jako 2CLJQ tekutina. Simulace predikují stavovou rovnici a JT koeficient. (cs)
Title	Monte Carlo simulace termodynamických vlastností superkritického oxidu uhličitého. (cs) Thermal Properties of Supercritical Carbon Dioxide by Monte Carlo Simulations Thermal Properties of Supercritical Carbon Dioxide by Monte Carlo Simulations (en)
skos:prefLabel	Monte Carlo simulace termodynamických vlastností superkritického oxidu uhličitého. (cs) Thermal Properties of Supercritical Carbon Dioxide by Monte Carlo Simulations Thermal Properties of Supercritical Carbon Dioxide by Monte Carlo Simulations (en)
skos:notation	RIV/44555601:13440/03:00003387!RIV07-MSM-13440___
http://linked.open.../vavai/riv/strany	405-412
http://linked.open...avai/riv/aktivita	P S Z
http://linked.open...avai/riv/aktivity	P(GA203/02/0805), S, Z(AV0Z4072921)
http://linked.open...iv/cisloPeriodika	29
http://linked.open...vai/riv/dodaniDat	2007
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	630910
http://linked.open...ai/riv/idVysledku	RIV/44555601:13440/03:00003387
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Fluctuations; Carbon dioxide; 2CLJQ; Joule-Thomson coefficient; Speed of sound (en)
http://linked.open.../riv/klicoveSlovo	Speed of sound Carbon dioxide Fluctuations Joule-Thomson coefficient 2CLJQ
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[5FE79C5D382A]
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	5 (xsd:int)
http://linked.open...vavai/riv/projekt	Molecular Modeling of Supercritical Carbon Dioxide-Surfactant-Solute Systems
http://linked.open...UplatneniVysledku	2003
http://linked.open...iv/tvurceVysledku	Colina, C. M. Lísal, Martin Siperstein, F. R. Gubbins, K. E. Olivera-Fuentes, C. G.
http://linked.open...n/vavai/riv/zamer	Theoretical fundamentals of chemical processes: equilibrium and dynamic behavior of multiphase reacting systems
issn	0892-7022
number of pages	8 (xsd:int)
http://localhost/t...ganizacniJednotka	13440

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