Accurate CO2 JouleůThomson Inversion Curve by Molecular Simulations.

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F02%3A27020130" target="_blank" >RIV/67985858:_____/02:27020130 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Accurate CO2 JouleůThomson Inversion Curve by Molecular Simulations.
Original language description
We present simulation of the JouleůThomson inversion curve (JTIC) for carbon dioxide using two different approaches based on Monte Carlo (MC) simulations in the isothermalůisobaric ensemble. We model carbon dioxide using a two-center LennardůJones (LJ) plus point quadrupole moment (2CLJQ) potential. We show that a precision of four significant figures in ensemble averages of thermodynamic quantities of interest is needed to obtain accurately the JTIC. The agreement between the experimental data, Wagnerequation of state (EOS) and our simulations results indicates that the 2CLJQ potential represents an excellent balance between simplicity and accuracy in modeling of carbon dioxide. Additionally, we calculate the JTIC using the BACKONE EOS (that uses thesame intermolecular potential as in our simulations) and show that the BACKONE EOS performs very well in predicting the JTIC for carbon dioxide.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
<a href="/en/project/GA203%2F02%2F0805" target="_blank" >GA203/02/0805: Molecular Modeling of Supercritical Carbon Dioxide-Surfactant-Solute Systems</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2002
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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