Isoenthalpic–isobaric ensemble

Statistical mechanics

Thermodynamics Kinetic theory
Particle statistics Spin–statistics theorem Indistinguishable particles Maxwell–Boltzmann Bose–Einstein Fermi–Dirac Parastatistics Anyonic statistics Braid statistics
Thermodynamic ensembles NVE Microcanonical NVT Canonical µVT Grand canonical NPH Isoenthalpic–isobaric NPT Isothermal–isobaric
Models Debye Einstein Ising Potts
Potentials Internal energy Enthalpy Helmholtz free energy Gibbs free energy Grand potential / Landau free energy
Scientists Maxwell Boltzmann Helmholtz Bose Gibbs Einstein Dirac Ehrenfest von Neumann Tolman Debye Fermi Synge Ising Landau
v t e

The isoenthalpic-isobaric ensemble (constant enthalpy and constant pressure ensemble) is a statistical mechanical ensemble that maintains constant enthalpy $H\,$ and constant pressure $P\,$ applied. It is also called the $NPH$ -ensemble, where the number of particles $N\,$ is also kept as a constant. It was developed by physicist H. C. Andersen in 1980.^[1] The ensemble adds another degree of freedom, which represents the variable volume $V\,$ of a system to which the coordinates of all particles are relative. The volume $V\,$ becomes a dynamical variable with potential energy and kinetic energy given by $PV\,$ .^[2] The enthalpy $H=E+PV\,$ is a conserved quantity.^[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.

References

^ Andersen, H. C. Journal of Chemical Physics 72, 2384-2393 (1980).
^ Hwee, Chiang Soo. "Mechanical behavior of peptides in living systems using molecular dynamics." Archived 2007-06-22 at the Wayback Machine
^ Other Statistical Ensembles^{[dead link‍]}
^ Kioupis, L. I.; Arya, G.; Maginn E. I. Pressure-enthalpy driven molecular dynamics for thermodynamic property calculation II: applications. Fluid Phase Equilibria 200, 93–110 (2002).[1]

v t e Statistical mechanics
Theory	Principle of maximum entropy ergodic theory
Statistical thermodynamics	Ensembles partition functions equations of state thermodynamic potential: U H F G Maxwell relations
Models	Ferromagnetism models Ising Potts Heisenberg percolation Particles with force field depletion force Lennard-Jones potential
Mathematical approaches	Boltzmann equation H-theorem Vlasov equation BBGKY hierarchy stochastic process mean-field theory and conformal field theory
Critical phenomena	Phase transition Critical exponents correlation length size scaling
Entropy	Boltzmann Shannon Tsallis Rényi von Neumann
Applications	Statistical field theory elementary particle superfluidity Condensed matter physics Complex system chaos information theory Boltzmann machine

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