Molecular dynamics simulation of liquid nitromethane shocked to 143 kbar

A molecular dynamics simulation, using a force field established by density functional calculations, was 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 were found to be linked by two hydrogen bonds, instead of the one that was observed at 1 bar, 300 K. The computed shifts in the CN and NO, stretching frequencies were in good agreement with the experimental results. © 1995 John Wiley & Sons, Inc.