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

0556481 - ÚT 2023 RIV US eng J - Journal Article
Aminian, Ali - Celný, David - Mickoleit, E. - Jäger, A. - Vinš, Václav
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.
International Journal of Thermophysics. Roč. 43, č. 6 (2022), č. článku 87. ISSN 0195-928X. E-ISSN 1572-9567
R&D Projects: GA MŠMT(CZ) EF16_019/0000753; GA ČR(CZ) GA22-03380S
Institutional support: RVO:61388998
Keywords : hydrofluoroether * ideal gas heat capacity * Peng-Robinson equation of state * quantum chemistry * thermophysical properties
OECD category: Thermodynamics
Impact factor: 2.2, year: 2022
Method of publishing: Limited access
https://link.springer.com/article/10.1007/s10765-022-03006-z

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.
Permanent Link: http://hdl.handle.net/11104/0331302