CPMD Investigations of the Improved Energetic Performance for Lithium Amidoborane doped RDX

Kun Wang; Pan Pan Wu; Tian Tian Zhang; Dian Kai Liu; Chao Hua Dai; Jian Guo Zhang; Xue Bin Yu

doi:10.1002/slct.201804063

CPMD Investigations of the Improved Energetic Performance for Lithium Amidoborane doped RDX

Kun Wang^*
, Pan Pan Wu
, Tian Tian Zhang
, Dian Kai Liu
, Chao Hua Dai
, Jian Guo Zhang
, Xue Bin Yu

^*Corresponding author for this work

School of Mechatronical Engineering

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

3 Citations (Scopus)

Abstract

We always pursue improved energetic performances such as high formation enthalpies, moderate sensitivities and stabilities for all energetic compounds. 1,3,5-trinitroperhydro-1,3,5-triazine (RDX) is a very classic high-energy explosive which has been applied in both military and civilian fields broadly, whose combustion properties can be enhanced by introducing hydrogen-storage compounds such as Lithium amidoborane (LAB). Here we apply CPMD method to study how LAB affects a traditional nitramine explosive (RDX) in a simulated detonation. The theoretical results show there are abundant exothermic reactions caused by the introduction of LAB, which suggests hydrogen-storage material is a prospective assistant ingredient for composite explosives.

Original language	English
Pages (from-to)	997-1006
Number of pages	10
Journal	ChemistrySelect
Volume	4
Issue number	3
DOIs	https://doi.org/10.1002/slct.201804063
Publication status	Published - 23 Jan 2019

Keywords

Nitramine explosives⋅Hydrogen
Parrinello molecular dynamics (CPMD)⋅Composite explosives
storage materials⋅Car

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10.1002/slct.201804063

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title = "CPMD Investigations of the Improved Energetic Performance for Lithium Amidoborane doped RDX",

abstract = "We always pursue improved energetic performances such as high formation enthalpies, moderate sensitivities and stabilities for all energetic compounds. 1,3,5-trinitroperhydro-1,3,5-triazine (RDX) is a very classic high-energy explosive which has been applied in both military and civilian fields broadly, whose combustion properties can be enhanced by introducing hydrogen-storage compounds such as Lithium amidoborane (LAB). Here we apply CPMD method to study how LAB affects a traditional nitramine explosive (RDX) in a simulated detonation. The theoretical results show there are abundant exothermic reactions caused by the introduction of LAB, which suggests hydrogen-storage material is a prospective assistant ingredient for composite explosives.",

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year = "2019",

month = jan,

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doi = "10.1002/slct.201804063",

language = "English",

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T1 - CPMD Investigations of the Improved Energetic Performance for Lithium Amidoborane doped RDX

AU - Wang, Kun

AU - Wu, Pan Pan

AU - Zhang, Tian Tian

AU - Liu, Dian Kai

AU - Dai, Chao Hua

AU - Zhang, Jian Guo

AU - Yu, Xue Bin

PY - 2019/1/23

Y1 - 2019/1/23

N2 - We always pursue improved energetic performances such as high formation enthalpies, moderate sensitivities and stabilities for all energetic compounds. 1,3,5-trinitroperhydro-1,3,5-triazine (RDX) is a very classic high-energy explosive which has been applied in both military and civilian fields broadly, whose combustion properties can be enhanced by introducing hydrogen-storage compounds such as Lithium amidoborane (LAB). Here we apply CPMD method to study how LAB affects a traditional nitramine explosive (RDX) in a simulated detonation. The theoretical results show there are abundant exothermic reactions caused by the introduction of LAB, which suggests hydrogen-storage material is a prospective assistant ingredient for composite explosives.

AB - We always pursue improved energetic performances such as high formation enthalpies, moderate sensitivities and stabilities for all energetic compounds. 1,3,5-trinitroperhydro-1,3,5-triazine (RDX) is a very classic high-energy explosive which has been applied in both military and civilian fields broadly, whose combustion properties can be enhanced by introducing hydrogen-storage compounds such as Lithium amidoborane (LAB). Here we apply CPMD method to study how LAB affects a traditional nitramine explosive (RDX) in a simulated detonation. The theoretical results show there are abundant exothermic reactions caused by the introduction of LAB, which suggests hydrogen-storage material is a prospective assistant ingredient for composite explosives.

KW - Nitramine explosives⋅Hydrogen

KW - Parrinello molecular dynamics (CPMD)⋅Composite explosives

KW - storage materials⋅Car

UR - https://www.scopus.com/pages/publications/85060487299

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DO - 10.1002/slct.201804063

M3 - Article

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JO - ChemistrySelect

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ER -

CPMD Investigations of the Improved Energetic Performance for Lithium Amidoborane doped RDX

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Keywords

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