Statistical mechanics |
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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. 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 . The enthalpy is a conserved quantity. Using isoenthalpic-isobaric ensemble of 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.
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
- ^ 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).※
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