We generated results in both single- and two-phase regions, and for thermodynamic conditions outside the range of REFPROP's capabilities. Our simulation results are compared with pseudo-experimental results obtained from the REFPROP software package. Our study uses FFs from the literature, and c p IG ( T ) from a comprehensive compilation based solely on quantum and statistical mechanical calculations. In contrast, molecular simulation methodology requires a force field (FF) describing the molecular interactions, which contains a relatively small number of adjustable parameters. Traditionally, calculations of HC, JTC and JTIC have been implemented using multi-parameter empirical equations fitted to experimental data. Although JTIC have been calculated previously by molecular simulation, HC and JTC have rarely been studied by this approach, due to the requirement to incorporate ideal gas specific heat data, c p IG ( T ). We describe molecular simulation methodology based on the recently proposed NPH MC algorithm to calculate isoenthalps (HC), Joule–Thomson coefficients, μ, (JTC) and Joule–Thomson inversion curves (JTIC), and apply it to the representative ethane-based alternative refrigerants R125, R134a and R152a over a wide range of thermodynamic conditions.
