Isothermal-isobaric ensemble

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The isothermal-isobaric ensemble has the following variables:

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

 Q_{NpT} = \frac{\beta p}{\Lambda^{3N} N!} \int_{0}^{\infty} d V  V^{N} \exp \left[ - \beta p V \right] \int d ( R^*)^{3N}  \exp \left[ - \beta U \left(V,(R^*)^{3N} \right) \right]

where

  •  \left. V \right. is the Volume:
  •  \left( R^* \right)^{3N} represent the reduced position coordinates of the particles; i.e.  \int d ( R^*)^{3N}  = 1
  •  \left. U \right. is the potential energy, which is a function of the coordinates (or of the volume and the reduced coordinates)


Related reading[edit]