Microcanonical ensemble

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Ensemble variables

(One component system, 3-dimensional system, ... ):

  • : Number of Particles
  • : Volume
  • : Internal energy (kinetic + potential)

Partition function

where:

  • represents the 3N Cartesian position coordinates.
  • represents the 3N momenta.
  • represent the Hamiltonian, i.e. the total energy of the system as a function of coordinates and momenta.

Thermodynamics

where:

  • is the entropy·

References

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