Editing Isothermal-isobaric ensemble
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Variables: | |||
* | * N (Number of particles) | ||
* | * p (Pressure) | ||
* | * T (Temperature) | ||
* V (Volume) | |||
The classical | The classical partition function, for a one-component atomic system in 3-dimensional space, is given by | ||
<math> Q_{NpT} = \frac{\beta p}{\Lambda^3 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] | |||
</math> | </math> | ||
where | where | ||
*<math> \beta = \frac{1}{k_B T} </math>; | |||
* <math> \ | *<math> \Lambda </math> is the '''de Broglie''' wavelength | ||
*<math> \ | *<math> \left( R^* \right)^{3N} </math> represent the reduced position coordinates of the particles; i.e. <math> \int d ( R^*)^{3N} = 1 </math> | ||
== | == References == | ||
# D. Frenkel and B. Smit, "Understanding Molecular Simulation: From Alogrithms to Applications", Academic Press |