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Theoretical investigation into the influence of molar ratio on mixture system: α, γ, δ-HMX molecules coexisting with β-HMX crystal.

著者 Shi YB , Bai LF , Liu BQ , Yan GY , Song JM , Huang CQ , Sun GA , Gong J , Ju X
J Mol Model.2019 Jul 06 ; 25(8):213.
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Molecular dynamics (MD) simulation was conducted to research the effect of molar ratios for α/β-HMX, γ/β-HMX, and δ/β-HMX(octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine) mixture systems on thermal stability, sensitivity, and mechanical properties of explosives, and the computing models were established by Materials Studio (MS). The binding energies, the maximum trigger bond length (L), cohesive energy density as well as mechanical properties of the mixture systems and the pure β-HMX crystal were obtained and contrasted. The results demonstrate that the molar ratios have great influence on the binding capacity of molecules between α, γ, δ-HMX, and β-HMX in the mixture systems. The binding energies decrease with the increase of molecular molar ratio and have the maximum values at the 1:1 M ratio. The maximum trigger bond length does not change apparently after mixing, while the cohesive energy density (CED) increases as the molar ratio increases but are all smaller than the pure β-HMX crystal, demonstrating that the sensitivity of the mixture systems increases. The mechanical properties decrease after mixture, which illustrates that the mechanical properties of the pure crystal are superior to the mixture systems.
PMID: 31280371 [PubMed - in process]
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