Molecular dynamics simulations for pure epsi-CL-20 and epsi-Cl-20-based PBXs

Article Abstract:

Molecular dynamics were used to simulate the well-known high energy density compound epsi-CL-20(hexanitrohexaazaisowurtzitane) crystal and 12 epsi-CL-20-based PBXs (polymer bonded explosives) with four kinds of typical fluorine polymers, individually. The calculations on detonation performances for pure epsi-CL-20 crystal and the four epsi-CL-20-based PBXs showed that adding a small amount of fluorine polymer into pure epsi-CL-20 would lower detonation performance.

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Ab initio and molecular dynamics studies of crystalline TNAD (trans-1,4,5,8-tetranitro-1,4,5,8-tetraazadecalin)

Article Abstract:

Plane-wave ab initio calculations based on the density function theory (DFT) method with the ultrasoft pseudopotentials are used to study the structural and electronic properties of energetic crystal TNAD (trans-1,4,5,8-tetranitro-1,4,5,8-tetraazadecalin). The thermal expansion coefficients calculated for the crystal has shown anisotropic behavior with the largest expansion along the b axis.

Density functionals, Density functional theory, Structure, Atomic properties, Nitro compounds

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Electronic, structural, and optical properties of conjugated polymers based on carbazole, fluorine, and borafluorene

Article Abstract:

An initial-fundamental study of the structural, electronic and optical features for four unified polymers and their separate component molecules is presented. Smaller energy intervals for carbazole and boraflourene are found as compared to biphenyl and fluorine.

Biphenyl (Compound), Chemical energy

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