Pressure-enthalpy driven molecular dynamics for thermodynamic property calculation II: applications

The pressure-enthalpy driven molecular dynamics technique, developed in a companion paper [1], is used to compute various thermodynamic properties for the Lennard–Jones (LJ) fluid. These properties include the vapor–liquid coexistence curve, the critical point, the Joule–Thomson coefficient and inversion curve, and a complete vapor-compression refrigeration (VCR) cycle. The technique provides a simple and effective means of utilizing molecular dynamics to sample different thermodynamic state points. Results are as accurate as those obtained using Monte Carlo (MC) methods.