Molecular Dynamics Simulation of Liquid Nitromethane Shocked to 143 Kbar

摘要

A molecular dynamics simulation, using a force field established by densityfunctional calculations, has been used to investigate structural and vibrational frequency shifts that accompany a compression from 1 bar, 300 K to 143 kbar, 600 K. Under the latter conditions, most pairs of nitromethane molecules are found to be linked by two hydrogen bonds, instead of the one that is observed at 1 bar, 300 K. The computed shifts in the CN and NO2 stretching frequencies are in good agreement with experimental results. jg.