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PUBLICATIONS

Monte Carlo Simulation of Vapor-Liquid Equilibria for Perfluoropropane (R-218) and 2,3,3,3-Tetrafluoropropene (R-1234yf)

Published

Author(s)

Eugene Paulechka, Andrei F. Kazakov, Michael D. Frenkel

Abstract

Thermophysical properties of two refrigerants (perfluoropropane and 2,3,3,3-tetrafluoropropene) were computed using Monte Carlo method with OPLS-AA (Optimized Potentials for Liquid Simulations All Atoms) forcefield. Original OPLS-AA parameters were extended to include F atom attached to a double bond in 2,3,3,3-tetrafluoropropene and modified to produce correct stationary geometry for this compound. The results of the simulations for critical parameters, saturated densities, saturated pressures, liquid densities, and vaporization enthalpies are in good agreement with available experimental data and equation of state models. Systematic deviations between the experimental data and predicted values were observed for liquid densities and saturated pressures, suggesting that further refinement of forcefield parameters that can lead to better prediction accuracy is possible.
Citation
International Journal of Thermophysics
Volume
31
Pub Type
Journals

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Keywords

perfluoropropane, R-218, 2, 3, 3, 3-tetrafluoropropene, R-1234yf, Monte Carlo, VLE
Thermodynamics, Thermochemical properties and Chemical thermodynamics and chemical properties

Citation

Paulechka, E. , Kazakov, A. and Frenkel, M. (2010), Monte Carlo Simulation of Vapor-Liquid Equilibria for Perfluoropropane (R-218) and 2,3,3,3-Tetrafluoropropene (R-1234yf), International Journal of Thermophysics, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=904633 (Accessed October 10, 2025)

Issues

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Created June 8, 2010, Updated October 12, 2021
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