Chemical reactions in liquids: Molecular dynamics simulation for sulfur.
01 January 1986
A combination of two-atom and three-atom potential energy functions has been identified that successfully represents the structural chemistry of elemental sulfur. This model interaction exhibits the required chemical bond saturation (divalency) and leads naturally to the know preference for S(n) molecules to adopt puckered ring structures. Using this simple representation of the interactions, molecular dynamics calculations have been performed for 1000 sulfur atoms, at the experimental density of the liquid at its melting point.