Acta Phys. -Chim. Sin. ›› 2014, Vol. 30 ›› Issue (4): 654-661.doi: 10.3866/PKU.WHXB201402113


Development and Validation of an All-Atom Force Field for the Energetic Materials TATB, RDX and HMX

JIN Zhao1, LIU Jian2, WANG Li-Li2, CAO Feng-Lei1, SUN Huai1   

  1. 1 College of Chemistry and Chemical Engineering, Shanghai Jiao Tong University, Shanghai 200240, P. R. China;
    2 Institute of Computer Application, China Academy of Engineering Physics, Mianyang 621900, Sichuan Province, P. R. China
  • Received:2013-12-25 Revised:2014-02-10 Published:2014-03-31
  • Contact: SUN Huai
  • Supported by:

    The project was supported by the Institute of Computer Application, China Academy of Engineering Physics and National Natural Science Foundation of China (21173146, 21073119).


An all-atom force field was developed and validated for three energetic materials 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), 1,3,5-trinitroperhydro-1,3,5-triazine (RDX), and octahydro-1,3,5,7-tetranitro-1,3, 5,7-tetrazocine (HMX). The functional form of the force field is widely used. The valence parameters were derived by fitting the quantum mechanics data. The atomic charge and van der Waals (VDW) parameters were optimized by fitting experimental data such as densities and sublimation enthalpies of the molecular crystals. The force field was validated by calculating the molecular conformers in the gas phase and the physical properties of the molecular crystals. It is demonstrated that the force field performs well in predicting molecular structures, vibrational frequencies, lattice parameters, crystalline densities, and sublimation enthalpies. Further validation showed that the force field predicts the equation of states and the bulk modulus well.

Key words: Energetic material, Force field, Molecular dynamics, TATB, RDX, HMX


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