Molecular Modeling of the Vapor−Liquid Equilibrium Properties of the Alternative Refrigerant 2,3,3,3-Tetrafluoro-1-propene (HFO-1234yf)

Abstract

The European Union legislation 2006/40/EC results in a phase-out of the presently used tetrafluoroethane refrigerant R134a from automotive heating ventilation and air conditioning systems. This necessitates the adoption of alternative refrigerants, and 2,3,3,3-tetrafluoro-1-propene (HFO-1234yf) is currently regarded as the most promising alternative refrigerant. However, the lack of experimental data hampers independent studies on its performance in technical applications. We have developed a force field for HFO-1234yf that enables reliable predictions of its thermophysical properties via molecular simulation. The simulation results complement experimental data and provide a molecular-level perspective of the fluid behavior. In this letter we present the force field and its validation using Gibbs ensemble simulations on its vapor liquid equilibria