Isothermal-isobaric ensemble: Difference between revisions

Revision as of 09:22, 26 February 2007

Variables:

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

$Q_{N p T} = \frac{β p}{Λ^{3} N!} \int_{0}^{\infty} d V V^{N} \exp [- β p V] \int d (R^{*})^{3 N} \exp [- β U (V, (R^{*})^{3 N})]$

where

${(R^{*})}^{3 N}$ represent the reduced position coordinates of the particles; i.e. $\int d (R^{*})^{3 N} = 1$

$U$ is the potential energy, which is a function of the coordinates (or of the volume and the reduced coordinates)

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

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	<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>

	*<math> \left. U \right. </math> is the potential energy, which is function of the coordinates (or of the volume and the reduced coordinates)		*<math> \left. U \right. </math> is the potential energy, which is a function of the coordinates (or of the volume and the reduced coordinates)