(310f) Thermophysical Property Predictions of the Opls-Aa, Trappe-Ua and Borodin Force Fields for Perfluoroalkanes

The applications of perfluoroalkanes are numerous and include blood substitutes, refrigerants, propellants, and surfactants. For many applications, it is important to know the phase behavior either of the pure component or of a mixture of fluorocarbons with other molecules, such as alkanes, ether and/or carbon dioxide. In this work, we assess the accuracy of recently developed force fields for perfluoroalkanes with respect to the prediction of saturated liquid and vapor densities, vapor pressures and critical points. These properties are calculated with histogram reweighting Monte Carlo simulations in the grand canonical ensemble. Additional calculations are performed to determine the pressure-composition behavior of ethane+perfluoroethane and perfluorohexane+CO2 mixtures. Overall, saturated liquid densities are reproduced with resonable accuracy, but significant deviations are found in the predicted vapor pressures.