Ideal Gas Heat Capacity and Critical Properties of HFE-Type Engineering Fluids: Ab Initio Predictions of C-p(ig), Modeling of Phase Behavior and Thermodynamic Properties Using Peng-Robinson and Volume-Translated Peng-Robinson Equations of State

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388998%3A_____%2F22%3A00556481" target="_blank" >RIV/61388998:_____/22:00556481 - isvavai.cz</a>

Result on the web

<a href="https://link.springer.com/article/10.1007/s10765-022-03006-z" target="_blank" >https://link.springer.com/article/10.1007/s10765-022-03006-z</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s10765-022-03006-z" target="_blank" >10.1007/s10765-022-03006-z</a>

Result language

angličtina

Original language name

Ideal Gas Heat Capacity and Critical Properties of HFE-Type Engineering Fluids: Ab Initio Predictions of C-p(ig), Modeling of Phase Behavior and Thermodynamic Properties Using Peng-Robinson and Volume-Translated Peng-Robinson Equations of State

Original language description

Hydrofluoroethers (HFEs) represent a new generation of promising engineering fluids for heat transfer or cleaning applications. In this work, quantum chemistry calculations (qcc) were employed to obtain ideal gas heat capacities, Cpig, for the selected HFEs and comparisons were made against the group contribution (GC) methods by Rihani and Doraiswamy, Yoneda, and Joback. Comparison between B3LYP 6-31++G(d,p) density functional theory (DFT) and Hartree-Fock (HF) methods showed that HF method provides better representation of the available experimental gas-phase speed of sound data for HFE-7000. Critical properties and acentric factors of the selected HFEs were optimized and compared to the other reported values. The Peng-Robinson equation of state (PR EoS) combined with the Cpig correlation, allowing calculation of the ideal gas Helmholtz free energy, was used to model a complete set of thermodynamic properties of the five selected HFEs, namely HFE-7000, HFE-7100, HFE-7200, HFE-7300, and HFE-7500. The volume-translated (VT) PR EoS was also tested as an alternative. The accuracy of PR EoS for representing the phase behavior and caloric properties of the selected HFEs was analyzed based on the comparison with nearly 3500 experimental data points and a preliminary multiparameter EoS available for HFE-7000. Although relatively simple, but still widely used, PR EoS was found to provide reasonable vapor-liquid predictions for HFEs and, as such, can be used effectively in the design of their various applications. In addition, a vapor pressure correlation and the critical compressibility factor were analyzed from the view of application on various alternative refrigerants such as HFEs and hydrofluoroolefines.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

20303 - Thermodynamics

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2022

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

International Journal of Thermophysics

ISSN

0195-928X

e-ISSN

1572-9567

Volume of the periodical

43

Issue of the periodical within the volume

6

Country of publishing house

US - UNITED STATES

Number of pages

31

Pages from-to

87

UT code for WoS article

000781365800001

EID of the result in the Scopus database

2-s2.0-85128201662