ACCURATE CALCULATION OF EXCESS THERMAL, INFINITE DILUTION, AND RELATED PROPERTIES OF LIQUID-MIXTURES VIA MOLECULAR-BASED SIMULATION

The recently developed single charging-integral method, for the accura te determination of excess thermal and infinite dilution properties of mixtures, is extended to the evaluation of residual thermal propertie s of pure fluids. The method is applied to testing the thermodynamic c onsistency of reported theoretical predictions and simulation results for the chemical potential of Lennard-Jones mixtures at infinite dilut ion. Finally, the rationale behind the test of accuracy for molecular theories of fluids is discussed with an example.