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Your search keyword '"Nitro compounds -- Structure"' showing total 4 results
Start Over Descriptor "Nitro compounds -- Structure" Topic density functionals -- usage
4 results on '"Nitro compounds -- Structure"'

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

Author

Ling Qiu, He-Ming Xiao, Ji-Jun Xiao, and Wei Zhu

Subjects
Molecular dynamics -- Analysis, Density functionals -- Usage, Nitro compounds -- Atomic properties, Nitro compounds -- Structure, Chemicals, plastics and rubber industries
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.

Published
2006

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