[1] The ensemble adds another degree of freedom, which represents the variable volume
[3] Using isoenthalpic-isobaric ensemble of Lennard-Jones fluid, it was shown [4] that the Joule–Thomson coefficient and inversion curve can be computed directly from a single molecular dynamics simulation.
A complete vapor-compression refrigeration cycle and a vapor–liquid coexistence curve, as well as a reasonable estimate of the supercritical point can be also simulated from this approach.
NPH simulation can be carried out using GROMACS and LAMMPS.
This article about statistical mechanics is a stub.