Molecular dynamics study of chemical reactivity in liquid sulfur.

Molecular dynamics simulation employing 1000 atoms has been used to examine rapid chemical reactions in fluid sulfur at high temperature. A combination of two-atom and three-atom potentials has been used to represent interactions, with specific forms chosen to improve our earlier exploratory modeling for sulphur. The rate of loss of S sub 8 rings from media initially composed entirely of these molecules has been measured at 870C, 1050C, and 1310C. Spontaneous formation of large linear polymers has been observed. Initial stages of the reaction sequences exhibit a peculiar dominance of species containing even numbers of atoms, which appears to stem from bond alterations produced by the model along diradical chains.