Determination of the potential energy surfaces of some hydrocarbon refrigerants and their gas transport properties via semi-empirically based assessment

Abstract

Abstract Effective and isotropic potentials of three hydrocarbon refrigerants were determined from an iterative inversion procedure, including ethylene (R1150), isobutane (R600a), and neopentane (R601b). By employing the inverted potentials, predictions of transport properties were performed with the aid of the kinetic theory of dilute gases. The viscosity coefficient, self-diffusion coefficient, and thermal diffusion factor of pure R1150, R600a, and R601b were presented over the temperature range from 273.15 K to 973.15 K at low density. Comparisons of the theoretically calculated values with the literature data were discussed. It is shown that the potentials obtained by the inversion scheme were able to predict accurate transport properties for these slightly polar ozone-safe hydrocarbon refrigerants.