Vapor-liquid equilibria of alternative refrigerants by molecular dynamics simulations

Journal Article · Fri Jan 01 04:00:00 EST 1999 · International Journal of Thermophysics

DOI:https://doi.org/10.1023/A:1021490500152· OSTI ID:345205

Lisal, M; Aim, K ^[1]; Budinsky, R; Vacek, V ^[2]

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1. Academy of Sciences, Prague (Czech Republic). E. Hala Lab. of Thermodynamics
2. Czech Technical Univ., Prague (Czech Republic). Dept. of Physics

Alternative refrigerants HFC-152a (CHF{sub 2}CH{sub 3}), HFC-143a (CF{sub 3}CH{sub 3}), HFC-134a (CF{sub 3}CH{sub 2}F), and HCFC-142b (CF{sub 2}ClCH{sub 3}) are modeled as a dipolar two-center Lennard-Jones fluid. Potential parameters of the model are fitted to the critical temperature and vapor-liquid equilibrium data. The required vapor-liquid equilibrium data of the model fluid are computed by the Gibbs-Duhem integration for molecular elongations L = 0.505 and 0.67, and dipole moments {mu}{sup *2} = 0, 2, 4, 5, 6, 7, and 8. Critical properties of the model fluid are estimated from the law of rectilinear diameter and critical scaling relation. The vapor-liquid equilibrium data are presented by Wagner equations. Comparison of the vapor-liquid equilibrium data based on the dipolar two-center Lennard-Jones fluid with data from the REFPROP database shows good-to-excellent agreement for coexisting densities and vapor pressure.

• OSTI ID: 345205
• Report Number(s): CONF-970629--
• Journal Information: International Journal of Thermophysics, Journal Name: International Journal of Thermophysics Journal Issue: 1 Vol. 20; ISSN 0195-928X; ISSN IJTHDY
• Country of Publication: United States
• Language: English

Related Subjects

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATION
HALOGENATED ALIPHATIC HYDROCARBONS
LENNARD-JONES POTENTIAL
MATERIAL SUBSTITUTION
MOLECULAR DYNAMICS METHOD
PHASE DIAGRAMS
REFRIGERANTS
THERMODYNAMIC PROPERTIES