A Transferable All-Atom Force Field for Thermophysical Properties of Methyl Nonafluorobutyl Ether, 1-Methoxyheptafluoropropane and Its Binary Mixture

Hydrofluoroethers are widely used for thermal management in lithium-ion batteries, yet studies of their thermodynamic properties and microscopic characteristics remain limited. In this study, a transferable all-atom force field for HFE-7000 has been developed utilizing ab initio calculations. The nonbonded interactions and dihedral torsions are characterized by a Lennard-Jones 12–6 model and an OPLS cosine function, respectively. The vapor–liquid equilibrium (VLE) properties, along with the critical properties of pure HFE-7000, are simulated using the Gibbs ensemble Monte Carlo method, utilizing the developed parameters. The simulated values for the VLE and critical properties of HFE-7000 show a good agreement with the experimental values. Over the temperature range from 283.15 to 413.15 K, the average absolute relative deviations of heats of vaporization, saturated vapor pressure and saturated densities of liquid and vapor phases are 2.26%, 4.14%, 0.83%, and 3.39%, respectively. The transferability of the parameters is verified via simulating VLE properties of the MFE and the HFE-7000 + HFO-1234yf binary mixture. Consequently, the developed parameters demonstrate adequate accuracy and transferability to serve as a reliable foundation for further investigations on the thermodynamic properties of hydrofluoroethers and their mixtures.