THERMAL SCIENCE

International Scientific Journal

Lijuan HeORCID

,

Wenxi You

,

Siwei Chen

,

Jianzi Yang

,

Zhi Li

,

Chenlei Zhao

,

Xinyu Meng

MOLECULAR DYNAMICS SIMULATION OF VAPOR-LIQUID EQUILIBRIUM FOR BINARY MIXTURES OF HFO-1234YF AND HFC-41

ABSTRACT
Taking refrigerants R1234yf, R41 and their binary mixtures (designated as Mixture 1 (0.2509/0.7491), Mixture 2 (0.4936/0.5064) and Mixture 3 (0.7487/0.2513) for R1234yf/R41, respectively) as the research objects, the molecular dynamics method is employed to investigate their vapor-liquid equilibrium properties within the temperature range of 273-323K. Molecular dynamics simulations of pure R1234yf and R41 show maximum deviations in saturated vapor pressure of 5.59% and 4.57% respectively. The maximum deviations of vapor-liquid density are within 10%. The saturated vapor pressure, saturated vapor-liquid density and liquid-phase viscosity of the mixtures lie between those of the two pure components. As temperature increases, saturated vapor pressure and vapor-phase density increase, while liquid-phase density decreases. Further analysis of potential and kinetic energy at phase equilibrium indicates Mixture 1 is suitable for low-temperature and high-efficiency conditions, whereas Mixture 3 for medium-high temperature refrigeration systems with strict environmental requirements.
KEYWORDS
HFO-1234yf, HFC-41, molecular dynamics simulation, Saturation Pressure, Vapor-Liquid Equilibrium Properties
PAPER SUBMITTED: 2025-08-03
PAPER REVISED: 2025-08-31
PAPER ACCEPTED: 2025-09-01
PUBLISHED ONLINE: 2025-12-06
DOI REFERENCE: https://doi.org/10.2298/TSCI250803210H
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Molecular dynamics simulation of vapor-liquid equilibrium for binary mixtures of HFO-1234yf and HFC-41

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