Direct molecular-level Monte Carlo simulation of Joule—Thomson processes

Abstract

We present an application of the recently developed constant enthalpy-constant pressure Monte Carlo method [SMITH, W. R., and LÍSAL, M., 2002, Phys. Rev. E, 66, 01114] for the direct simulation of Joule-Thomson expansion processes using a molecular-level system model. For the alternative refrigerant HFC-32 (CH_{2F 2}), we perform direct simulations of the isenthalpic integral Joule-Thomson effect (temperature drop) resulting from Joule-Thomson expansion from an initial pressure to the representative final pressure of 1 bar. We consider representative expansions from single-phase states yielding final states in both single-phase and two-phase regions. We also predict the dependence of T(P, h) and of the Joule-Thomson coefficient, μ (P, h), on pressure along several representative isenthalps, as well as points on the Joule-Thomson inversion curve. HFC-32 is modelled using a five-site potential taken from the literature, with parameters derived from ab initio calculations and vapour-liquid equilibrium data. The simulated results show excellent agreement with those calculated from an international standard equation of state.