MOLECULAR DYNAMIC SIMULATIONS OF SOLID NITROMETHANE UNDER HIGH PRESSURES

We report ReaxFF molecular dynamic simulations of structure change of crystalline nitromethane and the formation of hydrogen bond under high pressure. Under high pressure, the angles between C–N bonds and X, Y and Z axes have changed. Through the calculation of g(r) of O and H atoms, we found a new peak near 1.6 Å, which indicates the formation of the hydrogen bond between O and H atoms. We calculated the distribution of the angles of the C–N bonds orientations, the distribution of the dihedral angle of CNOO , and the charge distribution of nitromethane molecules under various pressures, and made a comparison between low and high pressures. The effects of hydrogen bonding in high explosive materials are discussed.