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