Citation: JIN Zhao, LIU Jian, WANG Li-Li, CAO Feng-Lei, SUN Huai. Development and Validation of an All-Atom Force Field for the Energetic Materials TATB, RDX and HMX[J]. Acta Physico-Chimica Sinica, ;2014, 30(4): 654-661. doi: 10.3866/PKU.WHXB201402113 shu

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

JIN Zhao ¹ ,
LIU Jian ² ,
WANG Li-Li ² ,
CAO Feng-Lei ¹ ,
SUN Huai ^1,

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 Date: 25 December 2013
Available Online: 11 February 2014
Fund Project:

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.
- Energetic material,
- Force field,
- Molecular dynamics,
- TATB,
- RDX,
- HMX
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