Isothermal-isobaric ensemble: Difference between revisions

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*<math> \beta = \frac{1}{k_B T} </math>;  
*<math> \beta = \frac{1}{k_B T} </math>;  


*<math> \left. \Lambda \right. </math> is the [[de Broglie wavelength]]
*<math> \left. \Lambda \right. </math> is the [[de Broglie thermal wavelength]]


*<math> \left( R^* \right)^{3N} </math> represent the reduced position coordinates of the particles; i.e. <math> \int d ( R^*)^{3N}  = 1 </math>
*<math> \left( R^* \right)^{3N} </math> represent the reduced position coordinates of the particles; i.e. <math> \int d ( R^*)^{3N}  = 1 </math>

Revision as of 17:25, 27 February 2007

Ensemble variables:

  • N (Number of particles)
  • p (Pressure)
  • T (Temperature)

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

where

  • is the Volume:
  • ;
  • 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)


References

  1. D. Frenkel and B. Smit, "Understanding Molecular Simulation: From Alogrithms to Applications", Academic Press