Isothermal-isobaric ensemble

Isothermal-Isobaric ensemble: Variables:

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

Classical Partition Function (Atomic system, one-component, 3-dimensional space):

$Q_{NpT}={\frac {1}{\Lambda ^{3}}}\int _{0}^{\infty }dVV^{N}\exp \left[-\beta pV\right]\int d(R^{3N})\exp \left[-\beta U\left(V,(R)^{3N}\right)\right]$

• $\beta ={\frac {1}{k_{B}T}}$

• to be continued ...

References

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