Inherent structures in polyatomic liquids: Simulation for Si2F6

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Abstract
A molecular dynamics study has been carried out on a model for the polyatomic liquid Si2F6. A wide range of temperatures was examined, as well as a 19% density variation. Transferrable two‐atom and three‐atom interaction functions were combined to represent the system potential energy, and to allow for the possibility of chemical rearrangements. It was discovered that the model liquid is quite stable at modest temperature and pressures, in agreement with experiment; furthermore, it exhibits a temperature‐independent mean inherent structure, as has been found for simpler atomic liquids. However, the imposition of strong compression along with high temperature causes the Si2F6 fluid to undergo dissociation, atom exchange, and polymerization reactions. The result of such chemical degradation is a significant shift in the mean inherent structure away from its pure‐liquid temperature‐independent form.