Prediction of isoenthalps, Joule-Thomson Coeffcients and Joule-Thomson inversion curves of refrigerants by molecular simulation
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F44555601%3A13440%2F14%3A43885855" target="_blank" >RIV/44555601:13440/14:43885855 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.fuid.2014.05.011" target="_blank" >http://dx.doi.org/10.1016/j.fuid.2014.05.011</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.fuid.2014.05.011" target="_blank" >10.1016/j.fuid.2014.05.011</a>
Alternative languages
Result language
angličtina
Original language name
Prediction of isoenthalps, Joule-Thomson Coeffcients and Joule-Thomson inversion curves of refrigerants by molecular simulation
Original language description
We describe molecular simulation methodology based on the recently proposed NPH MC algorithm to calculate isoenthalps (HC), Joule-Thomson coefficients, (JTC) and Joule-Thomson inversion curves (JTIC), and apply it to the representative ethane-based alternative refrigerants R125, R134a and R152a over a wide range of thermodynamic conditions. Although JTIC have been calculated previously by molecular simulation, HC and JTC have rarely been studied by this approach, due to the requirement to incorporate ideal gas specific heat data, cpIG(T). Traditionally, calculations of HC, JTC and JTIC have been implemented using multi-parameter empirical equations fitted to experimental data. In contrast, molecular simulation methodology requires a force field (FF) describing the molecular interactions, which contains a relatively small number of adjustable parameters.Our study uses FFs from the literature, and cpIG(T) from a comprehensive compilation based solely on quantum and statistical mechanical
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CD - Macromolecular chemistry
OECD FORD branch
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Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Fluid Phase Equilibria
ISSN
0378-3812
e-ISSN
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Volume of the periodical
375
Issue of the periodical within the volume
AUG 15 2014
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
9
Pages from-to
143-151
UT code for WoS article
000339533200017
EID of the result in the Scopus database
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