Molecular simulation studies in hydrofluoroolefine (HFO) working fluids and their blends

Abstract

Hydrofluoroolefines (HFOs) are considered as fourth generation of working fluids, either as pure compounds or as components in refrigerant blends. However, limited information on the thermophysical properties of newly introduced hydrofluoroolefine compounds and their mixtures impedes the exploration of their performance in technical applications. Molecular simulation studies have proven to yield reliable predictions on the phase behavior and transport properties of pure hydrofluoroolefines and also of hydrochlorofluoroolefine compounds and their mixture with “conventional refrigerants” to complement limited experimental data. In this article, the current stage of the force field development for hydrofluoroolefines and hydrochlorofluoroolefine components are discussed, an overview of simulation studies on both, pure compounds and mixtures that were already performed based on this molecular model are provided. The extension of the force field to trifluoroethene hydrofluoroolefines HFO-1123 is introduced, and new simulation results for the mixtures R-134a + hydrofluoroolefines-1234ze(E) and hydrofluoroolefines-1234yf + hydrofluoroolefines-1234ze(E) are presented.