Pressure-enthalpy driven molecular dynamics for thermodynamic property calculation II: Applications
The pressure-enthalpy driven molecular dynamics technique, developed in a companion paper , 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. © 2002 Elsevier Science B.V. All rights reserved.
Kioupis, LI; Arya, G; Maginn, EJ
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