Fluid Phase Equilibria, Vol.200, No.1, 93-110, 2002
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.
Keywords:molecular dynamics;coexistence curve;critical point;Joule-Thomson coefficient;inversion curve;thermodynamic cycle