Test of a simple and flexible molecule model for α-, β-, and γ-S8 crystals

S8 is the most stable compound of elemental sulfur in solid and liquid phases, at ambient pressure and below 400 K. Three crystalline phases of S8 have been clearly identified in this range of thermodynamic parameters, although no calculation of its phase diagram has been performed yet. α- and γ-S8 are orientationally ordered crystals while β-S8 is measured as orientationally disordered. In this paper we analyze the phase diagram of S8 crystals, as given by a simple and flexible molecule model, via a series of molecular dynamics (MD) simulations. The calculations are performed in the constant pressure–constant temperature ensemble, using an algorithm that is able to reproduce structural phase transitions.