Isoenthalpic–isobaric ensemble

Isoenthalpic–isobaric ensemble

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. [Andersen, H. C. "Journal of Chemical Physics" 72, 2384-2393 (1980).] 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 ,. [Hwee, Chiang Soo. [ "Mechanical behavior of peptides in living systems using molecular dynamics."] ] . The enthalpy H=E+PV , is a conserved quantity. [ [ Other Statistical Ensembles] ]


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