Netsu Bussei
Online ISSN : 1881-414X
Print ISSN : 0913-946X
ISSN-L : 0913-946X
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Volume 36, Issue 3
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  • Molecular simulation for R1123 thermophysical properties
    Takehiro Miura, Tomoaki Imai, Tetsuya Okumura, Chieko Kondou
    2022 Volume 36 Issue 3 Pages 96-101
    Published: 2022
    Released on J-STAGE: December 15, 2022
    DOIhttps://doi.org/10.2963/jjtp.36.96
    JOURNAL FREE ACCESS
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    Refrigerants used in refrigeration and air-conditioning systems are required to be shifted to those with low global warming potential. In this study, a method to improve the prediction accuracy is proposed for low-temperature properties of R1123 (Trifluoroethene), one of the candidates for the new refrigerant, by clarifying issues in molecular simulations and utilizing quantum chemical simulations and measurement data at temperatures relatively high. The Lennard-Jones parameters to be modified were identified based on the interaction in R1123 dimer, and fine-tuned by referring to the measured saturated liquid density. The adjusted molecular force field was used to obtain satisfactory reproducibility in saturation pressure, surface tension, and second virial coefficient. On the other hand, significant error in the prediction of the vapor dielectric constant and third virial coefficient was found.

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