Isoenthalpic–isobaric ensemble
From Infogalactic: the planetary knowledge core
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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
-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
- ↑ Andersen, H. C. Journal of Chemical Physics 72, 2384-2393 (1980).
- ↑ Hwee, Chiang Soo. "Mechanical behavior of peptides in living systems using molecular dynamics."
- ↑ Other Statistical Ensembles
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