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Volume 28 Issue 5
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Chinese Journal of High Pressure Physics  > 2014  >  28(5): 604-610.
YU Jin-Yang, CHEN Li-Ping, ZHU Wei-Hua, PENG Jin-Hua. Heats of Formation, Bond Dissociation Energies and Detonation Properties of Nitrocellulose[J]. Chinese Journal of High Pressure Physics, 2014, 28(5): 604-610. doi: 10.11858/gywlxb.2014.05.015
Citation: YU Jin-Yang, CHEN Li-Ping, ZHU Wei-Hua, PENG Jin-Hua. Heats of Formation, Bond Dissociation Energies and Detonation Properties of Nitrocellulose[J]. Chinese Journal of High Pressure Physics, 2014, 28(5): 604-610. doi: 10.11858/gywlxb.2014.05.015
shu

Heats of Formation, Bond Dissociation Energies and Detonation Properties of Nitrocellulose

doi: 10.11858/gywlxb.2014.05.015

  • School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China

  • Received Date: 28 Aug 2012
  • Rev Recd Date: 29 Oct 2012
    Abstract
  • The heats of formation (HOFs) of a series of nitrocellulose (NC) were calculated by using density functional theory (DFT) and designed isodesmic reaction at B3LYP/6-311G** and B3P86/6-311G** levels.The results show that the difference between the values of HOFs of a series of NC calculated by these two methods is acceptable.The negative HOFs have relationship with the number of O—NO2 bonds instead of their positions.Bond dissociation energies (BDEs) of O—NO2 bond were also obtained at B3LYP/6-311G** level.It is deduced that BDEs of O—NO2 depend on the numbers of O—NO2 bond rather than the nitrogen content of NC.The detonation velocities and pressures were predicted on the basis of Kamlet formula.It can be concluded that the detonation velocity and pressure will decrease with the increase of the number of O—NO2 bonds.

     

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