2,4-二硝基咪唑热分解机理的理论研究

材料导报

2021, Vol. 35

Issue (z2): 535-539

高分子与聚合物基复合材料

2,4-二硝基咪唑热分解机理的理论研究

孙毅, 徐业伟

西南科技大学,材料科学与工程学院,生物质材料教育部工程研究中心,绵阳 621010

Theoretical Study on the Thermal Decomposition Mechanism of 2,4-Dinitroimidazole

SUN Yi, XU Yewei

Engineering Research Center of Biomass Materials, Ministry of Education,School of Materials Science and Engineering, Southwest University of Science and Technologhy, Mianyang 621010, China

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摘要运用密度泛函理论在B3LYP/6-311G(d,p)水平上计算了2,4-二硝基咪唑(2,4-DNI)的几何结构。基于自然键轨道理论,分析了Wiberg键级、Mulliken电荷和NBO电荷,进而得到各键的中点静电势。运用了从头算分子动力学(AIDM)方法对2,4-DNI分子的热分解轨迹进行模拟,并以B3LYP/6-311G(d,p)方法计算的反应能垒为依据,计算了硝基断裂和异构化反应在400～4 000 K下的速率常数。结果表明:2,4-DNI主要起始热分解方式是C-NO₂断裂;异构化反应在热力学上是允许可行的,但动力学却难以进行;2,4-DNI分解生成的NO₂对其热分解会产生影响。

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关键词: 2,4-DNI 热分解速率常数

Abstract: The geometry structures of 2,4-Dinitroimidazole were calculated by density functional theory at the B3LYP/6-311G(d,p) level. The Wiberg bond indexes and NBO charges of 2,4-Dinitroimidazole molecule were analyzed by using Natural Bond Orbital theory. The thermal decomposition pathways of 2,4-DNI were studied by ab initio molecular dynamics simulations. Based on the energy obtained by B3LYP/6-311G(d,p) method, the rate constants of C-NO₂ cleavage and nitro-nitrite isomerization reaction were calculated in the temperature range of 400—4 000 K. Results showed that C-NO₂ cleavage was the primary initial step in the thermal decomposition of 2,4-Dinitroimidazole. Nitro-nitrite isomerization reaction was feasible in thermodynamics but infeasible in dynamics.

Key words: 2,4-Dinitroimidazole thermal decomposition rate constant

发布日期: 2021-12-09

ZTFLH:

基金资助: 国家自然科学基金青年基金(11802254)

通讯作者: 287223217@qq.com

作者简介: 孙毅,西南科技大学讲师,2013年在南京理工大学获得材料科学与工程专业博士学位,同年到西南科技大学材料科学与工程学院工作,主要从事含能材料光/热分解机理研究。

引用本文:

孙毅, 徐业伟. 2,4-二硝基咪唑热分解机理的理论研究[J]. 材料导报, 2021, 35(z2): 535-539.
SUN Yi, XU Yewei. Theoretical Study on the Thermal Decomposition Mechanism of 2,4-Dinitroimidazole. Materials Reports, 2021, 35(z2): 535-539.

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http://www.mater-rep.com/CN/ 或 http://www.mater-rep.com/CN/Y2021/V35/Iz2/535

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