A quantitative relationship for the shock sensitivities of energetic compounds based on X-NO2 (X=C, N, O) bond dissociation energy

Jinshan Li

doi:10.1016/j.jhazmat.2010.04.025

A quantitative relationship for the shock sensitivities of energetic compounds based on X-NO₂ (X=C, N, O) bond dissociation energy

Jinshan Li

China Academy of Engineering Physics

Research output: Contribution to journal › Article › peer-review

51 Scopus citations

Abstract

The ZPE-corrected X-NO₂ (X=C, N, O) bond dissociation energies (BDEs_ZPE) of 11 energetic nitrocompounds of different types have been calculated employing density functional theory methods. Computed results show that using the 6-31G** basis set the UB3LYP calculated BDE_ZPE is less than the UB3P86. For these typical energetic nitrocompounds the shock-initiated pressure (P₉₈) is strongly related to the BDE_ZPE indeed, and a polynomial correlation of ln(P₉₈) with the BDE_ZPE has been established successfully at different density functional theory levels, which provides a method to address the shock sensitivity problem.

Original language	English
Pages (from-to)	768-772
Number of pages	5
Journal	Journal of Hazardous Materials
Volume	180
Issue number	1-3
DOIs	https://doi.org/10.1016/j.jhazmat.2010.04.025
State	Published - Aug 2010
Externally published	Yes

Keywords

Bond dissociation energy
Density functional theory method
Energetic compound
Shock sensitivity

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10.1016/j.jhazmat.2010.04.025

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title = "A quantitative relationship for the shock sensitivities of energetic compounds based on X-NO2 (X=C, N, O) bond dissociation energy",

abstract = "The ZPE-corrected X-NO2 (X=C, N, O) bond dissociation energies (BDEsZPE) of 11 energetic nitrocompounds of different types have been calculated employing density functional theory methods. Computed results show that using the 6-31G** basis set the UB3LYP calculated BDEZPE is less than the UB3P86. For these typical energetic nitrocompounds the shock-initiated pressure (P98) is strongly related to the BDEZPE indeed, and a polynomial correlation of ln(P98) with the BDEZPE has been established successfully at different density functional theory levels, which provides a method to address the shock sensitivity problem.",

keywords = "Bond dissociation energy, Density functional theory method, Energetic compound, Shock sensitivity",

author = "Jinshan Li",

year = "2010",

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T1 - A quantitative relationship for the shock sensitivities of energetic compounds based on X-NO2 (X=C, N, O) bond dissociation energy

AU - Li, Jinshan

PY - 2010/8

Y1 - 2010/8

N2 - The ZPE-corrected X-NO2 (X=C, N, O) bond dissociation energies (BDEsZPE) of 11 energetic nitrocompounds of different types have been calculated employing density functional theory methods. Computed results show that using the 6-31G** basis set the UB3LYP calculated BDEZPE is less than the UB3P86. For these typical energetic nitrocompounds the shock-initiated pressure (P98) is strongly related to the BDEZPE indeed, and a polynomial correlation of ln(P98) with the BDEZPE has been established successfully at different density functional theory levels, which provides a method to address the shock sensitivity problem.

AB - The ZPE-corrected X-NO2 (X=C, N, O) bond dissociation energies (BDEsZPE) of 11 energetic nitrocompounds of different types have been calculated employing density functional theory methods. Computed results show that using the 6-31G** basis set the UB3LYP calculated BDEZPE is less than the UB3P86. For these typical energetic nitrocompounds the shock-initiated pressure (P98) is strongly related to the BDEZPE indeed, and a polynomial correlation of ln(P98) with the BDEZPE has been established successfully at different density functional theory levels, which provides a method to address the shock sensitivity problem.

KW - Bond dissociation energy

KW - Density functional theory method

KW - Energetic compound

KW - Shock sensitivity

UR - https://www.scopus.com/pages/publications/77956220222

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DO - 10.1016/j.jhazmat.2010.04.025

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AN - SCOPUS:77956220222

SN - 0304-3894

VL - 180

SP - 768

EP - 772

JO - Journal of Hazardous Materials

JF - Journal of Hazardous Materials

IS - 1-3

ER -

A quantitative relationship for the shock sensitivities of energetic compounds based on X-NO₂ (X=C, N, O) bond dissociation energy

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Keywords

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