Study on structure, sensitivity and mechanical properties of HMX and HMX-based PBXs with molecular dynamics simulation

Xiao, Jianjun; Wang, Wen Rui; Chen, Jun; Ji, Guang Fu; Zhu, Wei; Hu, Xiao

doi:10.1016/j.comptc.2012.08.006

Cited by 61 publications

(30 citation statements)

References 32 publications

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“…Obviously, CED, vdW, and electrostatic energy all decrease monotonously with increasing temperature. This agrees with the experimental fact that sensitivity becomes higher with increasing temperature, as lower energy is required for material to transfer from the condensed phase to the gas phase, tending to cause easier decomposition and explosion [37]. Likewise, impact transfers mechanical energy to thermal energy and then the heat may in general cause decomposition and explosion.…”

Section: Cohesive Energy Density Of Cl-20/dnb Co-crystal and Compositesupporting

confidence: 74%

“…In the ε-CL-20 crystal, the average bond length (L ave ) of N-NO 2 is 1.397 Å, which is close to the experimental data of 1.369 Å [24] and the quantum optimized data of 1.371 Å [35]. On the other hand, considering that molecules having the maximum bond length are "activated" molecules, we have predicted the relative sensitivity of the energetic systems based on the maximum bond length (L max ) of the trigger bonds [36,37]. Table 2 gives the trigger bond length (N-NO 2 ) of CL-20 molecules in the ε-CL-20 crystal, the CL-20/DNB composite and the co-crystal calculated from the production trajectory.…”

Section: Trigger Bond Length and Sensitivitymentioning

confidence: 61%

“…(C 12 -C 44 ) is positive for a ductile material, and negative for a brittle material. The methodology of ductility evaluation using the Cauchy pressure based on the morphology of a fracture cross sectional surface is different from that of the K/G quotient [43]. Table 5 tabulates the predicted moduli, Poisson's ratios, quotients K/G and Cauchy pressures of the four models based on the fluctuation analysis of the production trajectories and the Reuss average [44,45].…”

Section: Mechanical Properties Of Dnb Crystals ε-Cl-20 Crystals Thementioning

confidence: 99%

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Molecular Dynamics Simulation Studies of the CL-20/DNB Co-crystal

Sun¹,

Xiao²,

Ji³

et al. 2016

Cent. Eur. J. Energ. Mater.

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Molecular dynamics (MD) simulation was conducted for a DNB (1,3-dinitrobenzene) crystal, a ε- 4,6,8,10,4,6,8,10, crystal, a CL-20/DNB co-crystal and a CL-20/DNB composite. From the calculated maximum bond length (Lmax) of the N−NO2 trigger bond, the cohesive energy density (CED) and the binding energy (Ebind), it was found that the CL-20/DNB co-crystal is more insensitive than its composite. Its thermal stability is also better than that of its composite. The pair correlation function (PCF) analysis method was applied to investigate the interfaces between different molecular layers in the CL-20/DNB co-crystal, and in the composite. Additionally, the calculated mechanical data showed that the moduli of the CL-20/DNB co-crystal and its composite are smaller and their elastic elongation and ductility are better than those of the ε-CL-20 and DNB crystals.

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Section: Cohesive Energy Density Of Cl-20/dnb Co-crystal and Compositesupporting

confidence: 74%

Section: Trigger Bond Length and Sensitivitymentioning

confidence: 61%

Section: Mechanical Properties Of Dnb Crystals ε-Cl-20 Crystals Thementioning

confidence: 99%

See 1 more Smart Citation

Molecular Dynamics Simulation Studies of the CL-20/DNB Co-crystal

Sun¹,

Xiao²,

Ji³

et al. 2016

Cent. Eur. J. Energ. Mater.

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“…The tenacity of a material can be evaluated by the ratio of bulk modulus to shear modulus (K/G). Usually, the greater the value of K/G is, the better tenacity the material possesses [38,39]. Table 3 lists the isotropic mechanical properties of the BTF/ TNA cocrystal at different temperatures, including tensile modulus, Poisson's ratio, bulk modulus, and so on.…”

Section: Simulation Resultsmentioning

confidence: 99%

Theoretical study of BTF/TNA cocrystal: Effects of hydrostatic pressure and temperature

et al. 2015

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Cocrystallization is a promising technique for the design and preparation of new explosives, and the stability of cocrystal is highly concerned by the researchers. In order to make a better understanding of the behavior of cocrystal under the extreme conditions, DFT (density functional theory) calculation is performed to investigate the effect of hydrostatic pressure on geometrical and electronic structures of the cocrystal BTF (benzotrifuroxan)/TNA (2,4,6-trinitroaniline). When the hydrostatic pressure is applied, the lattice constants, volume, density and total energy change gradually except at the pressures of 40 GPa and 79e83 GPa. It is noteworthy that new chemical bonds form when the pressure is up to 83 GPa. The band gap of the cocrystal becomes smaller when the pressure is applied, and finally the cocrystal shows a characteristic of metal. The mechanical property of cocrystal is calculated by MD (molecular dynamics) simulation. The results show that the cocrystal has a better ductibility at low temperature, and has the best tenacity at 295 K.

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“…Hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) are two of the main components in high explosives [1][2][3][4][5][6], which are widely used internationally in the field of national defense and industrial engineering. Their manufacturing and application processes produce a great deal of munition waste [7].…”

Section: Introductionmentioning

confidence: 99%