Isoenthalpic–isobaric ensemble

The isoenthalpic-isobaric ensemble (constant enthalpy and constant pressure ensemble) is a statistical mechanical ensemble that maintains constant enthalpy and constant pressure applied. It is also called the NpH-ensemble, where the number of particles 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 of a system to which the coordinates of all particles are relative. The volume becomes a dynamical variable with potential energy and kinetic energy given by .^[2] The enthalpy is a conserved quantity.^[3]

References

1. ^ Andersen, H. C. Journal of Chemical Physics 72, 2384-2393 (1980).
2. ^ Hwee, Chiang Soo. "Mechanical behavior of peptides in living systems using molecular dynamics."
3. ^ Other Statistical Ensembles

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