Pertubation Theory for Systems With Strong Short-Ranged Interactions

Per Sillrén (1) , Jean-Pierre Hansen (2)

1 Applied Physics
2 Chemistry

We propose a variant of thermodynamic perturbation theory based on the Mayer f-function which is applicable to strongly repulsive, and even singular interactions. The expansion of the free energy is successfully tested against known "exact results" for hard sphere fluids, and then applied to binary mixtures of particles with non-additive hard cores or shouldered potentials. The resulting phase diagrams agree well with existing simulation data and theoretical predictions.

Mots clés: Physical Sciences

Per Sillrén, Jean-Pierre Hansen. Pertubation Theory for Systems With Strong Short-Ranged Interactions. Molecular Physics, 2007, 105 (13-14), pp.1803-1811. ⟨10.1080/00268970701416605⟩. ⟨hal-00513103⟩