Isothermal-isobaric ensemble

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The isothermal-isobaric ensemble has the following variables:

  • is the number of particles
  • is the pressure
  • is the temperature

The classical partition function, for a one-component atomic system in 3-dimensional space, is given by


  • is the Volume:
  • , where is the Boltzmann constant
  • represent the reduced position coordinates of the particles; i.e.
  • is the potential energy, which is a function of the coordinates (or of the volume and the reduced coordinates)

Related reading[edit]