The isoenthalpic-isobaric ensemble (constant enthalpy and constant pressure ensemble) is a statistical mechanical ensemble that maintains constant enthalpy H {\displaystyle H\,} and constant pressure P {\displaystyle P\,} applied. It is also called the N P H {\displaystyle NPH} -ensemble, where the number of particles N {\displaystyle N\,} is also kept as a constant. It was developed by physicist H. C. Andersen in 1980. The ensemble adds another degree of freedom, which represents the variable volume V {\displaystyle V\,} of a system to which the coordinates of all particles are relative. The volume V {\displaystyle V\,} becomes a dynamical variable with potential energy and kinetic energy given by P V {\displaystyle PV\,} . The enthalpy H = E + P V {\displaystyle H=E+PV\,} is a conserved quantity. Using the isoenthalpic-isobaric ensemble of the Lennard-Jones fluid, it was shown 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.
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