How hydrogen-storage material affects the decomposition of nitramine explosive: CPMD investigations of LAB-doped CL20

Kun Wang; Dian Kai Liu; Pan Pan Wu; Xue Bin Yu; Long Jiu Cheng; Jian Guo Zhang

doi:10.1016/j.ijhydene.2018.08.146

How hydrogen-storage material affects the decomposition of nitramine explosive: CPMD investigations of LAB-doped CL20

Kun Wang^*, Dian Kai Liu, Pan Pan Wu, Xue Bin Yu, Long Jiu Cheng, Jian Guo Zhang

^*Corresponding author for this work

School of Mechatronical Engineering

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

4 Citations (Scopus)

Abstract

As the most popular high-energy explosives, 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazatetracyclo [5.5.0.0.0] dodecane (Simplified as HNIW or CL20) attracts many attentions for improving its detonation appearance in the application. Here we introduce hydrogen-storage compounds into explosives to estimate the possible improved detonation performances by Car-Parrinello molecular dynamics (CPMD) simulation, where we construct lithium amidoborane (LAB) doped CL20 as the initial structure. Almost all the interactions between hydrogen and CL20 appear exothermic properties, which indicate LAB increases the enthalpies of detonation. The results suggest explosive mixed with hydrogen-storage material is possibly a new field of energetic compound.

Original language	English
Pages (from-to)	19825-19840
Number of pages	16
Journal	International Journal of Hydrogen Energy
Volume	43
Issue number	43
DOIs	https://doi.org/10.1016/j.ijhydene.2018.08.146
Publication status	Published - 25 Oct 2018

Keywords

CL20
Car-parrinello molecular dynamics (CPMD)
Composite explosives
Nitramine explosives

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1016/j.ijhydene.2018.08.146

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@article{a4ab7eadb893477bbd084530674f658b,

title = "How hydrogen-storage material affects the decomposition of nitramine explosive: CPMD investigations of LAB-doped CL20",

abstract = "As the most popular high-energy explosives, 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazatetracyclo [5.5.0.0.0] dodecane (Simplified as HNIW or CL20) attracts many attentions for improving its detonation appearance in the application. Here we introduce hydrogen-storage compounds into explosives to estimate the possible improved detonation performances by Car-Parrinello molecular dynamics (CPMD) simulation, where we construct lithium amidoborane (LAB) doped CL20 as the initial structure. Almost all the interactions between hydrogen and CL20 appear exothermic properties, which indicate LAB increases the enthalpies of detonation. The results suggest explosive mixed with hydrogen-storage material is possibly a new field of energetic compound.",

keywords = "CL20, Car-parrinello molecular dynamics (CPMD), Composite explosives, Nitramine explosives",

author = "Kun Wang and Liu, {Dian Kai} and Wu, {Pan Pan} and Yu, {Xue Bin} and Cheng, {Long Jiu} and Zhang, {Jian Guo}",

note = "Publisher Copyright: {\textcopyright} 2018 Hydrogen Energy Publications LLC",

year = "2018",

month = oct,

day = "25",

doi = "10.1016/j.ijhydene.2018.08.146",

language = "English",

volume = "43",

pages = "19825--19840",

journal = "International Journal of Hydrogen Energy",

issn = "0360-3199",

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}

TY - JOUR

T1 - How hydrogen-storage material affects the decomposition of nitramine explosive

T2 - CPMD investigations of LAB-doped CL20

AU - Wang, Kun

AU - Liu, Dian Kai

AU - Wu, Pan Pan

AU - Yu, Xue Bin

AU - Cheng, Long Jiu

AU - Zhang, Jian Guo

PY - 2018/10/25

Y1 - 2018/10/25

N2 - As the most popular high-energy explosives, 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazatetracyclo [5.5.0.0.0] dodecane (Simplified as HNIW or CL20) attracts many attentions for improving its detonation appearance in the application. Here we introduce hydrogen-storage compounds into explosives to estimate the possible improved detonation performances by Car-Parrinello molecular dynamics (CPMD) simulation, where we construct lithium amidoborane (LAB) doped CL20 as the initial structure. Almost all the interactions between hydrogen and CL20 appear exothermic properties, which indicate LAB increases the enthalpies of detonation. The results suggest explosive mixed with hydrogen-storage material is possibly a new field of energetic compound.

AB - As the most popular high-energy explosives, 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazatetracyclo [5.5.0.0.0] dodecane (Simplified as HNIW or CL20) attracts many attentions for improving its detonation appearance in the application. Here we introduce hydrogen-storage compounds into explosives to estimate the possible improved detonation performances by Car-Parrinello molecular dynamics (CPMD) simulation, where we construct lithium amidoborane (LAB) doped CL20 as the initial structure. Almost all the interactions between hydrogen and CL20 appear exothermic properties, which indicate LAB increases the enthalpies of detonation. The results suggest explosive mixed with hydrogen-storage material is possibly a new field of energetic compound.

KW - CL20

KW - Car-parrinello molecular dynamics (CPMD)

KW - Composite explosives

KW - Nitramine explosives

UR - http://www.scopus.com/inward/record.url?scp=85054161547&partnerID=8YFLogxK

U2 - 10.1016/j.ijhydene.2018.08.146

DO - 10.1016/j.ijhydene.2018.08.146

M3 - Article

AN - SCOPUS:85054161547

SN - 0360-3199

VL - 43

SP - 19825

EP - 19840

JO - International Journal of Hydrogen Energy

JF - International Journal of Hydrogen Energy

IS - 43

ER -

How hydrogen-storage material affects the decomposition of nitramine explosive: CPMD investigations of LAB-doped CL20

Abstract

Keywords

UN SDGs

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