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.
Recent Advances in the Synthesis of High Explosive Materials
