Isothermal-isobaric ensemble: Difference between revisions
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Variables: | Variables: | ||
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* T (Temperature) | * T (Temperature) | ||
The classical partition function, for a one-component atomic system in 3-dimensional space, is given by | |||
<math> Q_{NpT} = \frac{1}{\Lambda^3} \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> Q_{NpT} = \frac{1}{\Lambda^3} \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 | |||
:<math> \beta = \frac{1}{k_B T} </math> | |||
== References == | == References == | ||
# D. Frenkel and B. Smit, "Understanding Molecular Simulation: From Alogrithms to Applications", Academic Press | # D. Frenkel and B. Smit, "Understanding Molecular Simulation: From Alogrithms to Applications", Academic Press | ||
Revision as of 12:44, 21 February 2007
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
![{\displaystyle Q_{NpT}={\frac {1}{\Lambda ^{3}}}\int _{0}^{\infty }dVV^{N}\exp \left[-\beta pV\right]\int d(R^{3N})\exp \left[-\beta U\left(V,(R)^{3N}\right)\right]}](https://wikimedia.org/api/rest_v1/media/math/render/svg/ed9d66a250b5d1d7cbb46e926825173baf761339)
where
References
- D. Frenkel and B. Smit, "Understanding Molecular Simulation: From Alogrithms to Applications", Academic Press