Molecular modeling of vapor-liquid equilibrium properties of HFC-161 and its mixture HFC-161+HFO-1234yf

Abstract

Abstract Molecular simulation is an important method to acquire reliable thermophysical properties, but there are few force fields for alternative refrigerants. In this paper, an all-atom force field for ethyl fluoride (HFC-161) has been developed in the framework of the Amber force field. This force field for HFC-161 was derived from a combination of ab initio calculations, Gibbs ensemble Monte Carlo simulations and comparisons to experimental data. And then the force field was applied to the calculation of thermophysical properties of pure HFC-161. It was found that over the temperature range of 263.15 K to 363.15 K the average absolute relative deviations of vapor pressure, saturated densities in liquid and vapor phases were 1.37%, 3.87% and 1.86%, respectively. The deviations in critical temperature, critical pressure and critical density were 0.40%, 1.86% and 1.47%, respectively. This force field was also used to calculate the vapor-liquid equilibrium properties of the mixture of HFC-161 + HFO-1234yf. In this work, the vapor-liquid equilibrium properties of pure HFC-161 and its binary mixture were calculated via the Gibbs ensemble Monte Carlo simulations. Calculated results showed a good agreement with available experimental data. Since the calculated results were in good agreement with the experimental results, the predictive ability of the proposed force field model can be verified.