Prediction of Joule–Thomson inversion curves for pure fluids and one mixture by molecular simulation

Abstract

The predictive power of a set of molecular models, which have been adjusted to vapor–liquid equilibria only, is validated. For that purpose, Joule–Thomson inversion curves were determined by molecular simulation for 15 pure fluids, i.e. argon, methane, oxygen, nitrogen, carbon dioxide, ethylene, carbon monoxide, R11, R23, R41, R124, R125, R134a, R143a, R152a, and for air. Comparison of the simulation results with reference equations of state shows an excellent agreement.