Ab initio Gibbs ensemble Monte Carlo simulations of the liquid–vapor equilibrium and the critical point of sodium

Zhi Li (1) , Christophe Winisdoerffer (2) , François Soubiran (1) , Razvan Caracas (1)

1 LGL-TPE - Laboratoire de Géologie de Lyon - Terre, Planètes, Environnement
2 CRAL - Centre de Recherche Astrophysique de Lyon

We extend the application of the ab initio Gibbs ensemble method to the metallic system by including the contribution of excited electronic states.

Domaines: Chimie théorique et/ou physique

Zhi Li, Christophe Winisdoerffer, François Soubiran, Razvan Caracas. Ab initio Gibbs ensemble Monte Carlo simulations of the liquid–vapor equilibrium and the critical point of sodium. Physical Chemistry Chemical Physics, 2021, 23 (1), pp.311-319. ⟨10.1039/d0cp04158k⟩. ⟨hal-03408276⟩