电场引发的嵌有碳纳米管的黑索金复合材料分解模拟

doi:10.16568/j.0254-6086.201902013

核聚变与等离子体物理 ›› 2019, Vol. 39 ›› Issue (2): 175-180.DOI: 10.16568/j.0254-6086.201902013

电场引发的嵌有碳纳米管的黑索金复合材料分解模拟

魏里来1，苗峰*1, 2

(1. 西南民族大学电气信息工程学院，成都 610041；2. 四川大学原子与分子物理研究所，成都 610065)

出版日期:2019-06-15 发布日期:2019-06-13
作者简介:魏里来(1995-)，男，四川省阆中市人，硕士研究生，从事材料物理与化学研究。
基金资助:
西南民族大学研究生创新型科研项目(CX2018SZ99)

Decomposition simulation of hexogen composites embedded with carbon nanotubes induced by electric field

WEI Li-lai, MIAO Feng

(1. Southwest Minzu University College of Electrical & Information Engineering, Chengdu 610041; 2. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065)

Online:2019-06-15 Published:2019-06-13

摘要/Abstract

摘要：

以电场作为引燃条件对含能材料的分解过程进行了研究。利用黑索金(RDX)单晶结构，构建了镶嵌有碳纳米管(CNT)的黑索金(RDX)复合结构模型，利用反应分子动力学模拟研究了该材料在外电场下的响应。结果表明构建的复合结构在方向沿CNT 的匀强电场下，能够以CNT 为中心形成反应热点；随着热点的成长，形成了自发行进的燃烧层，可以分解掉整个体系。

关键词: 反应分子动力学, 黑索金, 碳纳米管, 反应热点

Abstract:

The decomposition process of energetic materials is studied using the electric field as an ignition condition. Using hexogen (RDX) single crystal structure, a composite structure model of RDX embedded in carbon nanotubes (CNTs) was constructed, and the response of the material under external electric field is simulated with reactive molecular dynamics (ReaxFF MD) simulation. The results show that the composite structure can form a reaction hot spot with CNT as the center under the uniform electric field along the CNT tube. With the growth of the hot spot, a self-issued combustion layer is formed, which can decompose the whole system.

Key words: Reactive molecular dynamics, RDX, CNT, Hot spot

中图分类号:

魏里来1，苗峰*1, 2. 电场引发的嵌有碳纳米管的黑索金复合材料分解模拟[J]. 核聚变与等离子体物理, 2019, 39(2): 175-180.

WEI Li-lai, MIAO Feng. Decomposition simulation of hexogen composites embedded with carbon nanotubes induced by electric field[J]. NUCLEAR FUSION AND PLASMA PHYSICS, 2019, 39(2): 175-180.

参考文献

[1] Choi C S, Prince E. The crystal structure of cyclotrimethylenetrinitramine [J]. Acta Crystallographica Section B, 1972, 28(9): 2857−2862.

[2] Li Y, Kalia R K, Nakano A, et al. Multistage reaction pathways in detonating RDX [C]. Biennial Aps Conference on Shock Compression of Condensed Matter,2017.

[3] Strachan A, Kober E M, van Duin A C, et al. Thermal decomposition of RDX from reactive molecular dynamics [J]. J. Chem. Phys., 2005, 122(5): 54502.

[4] Chakraborty D, Muller R P, Dasgupta S, et al.Mechanism for unimolecular decomposition of HMX (1,3, 5, 7-tetranitro-1, 3, 5, 7-tetrazocine), an ab initio study[J]. J. Phys. Chem. A, 2001, 105(8): 1302−1314.

[5] Van Duin A C, Dasgupta S, Lorant F, et al. ReaxFF: a reactive force field for hydrocarbons [J]. J. Phys. Chem.A, 2001, 105(41): 9396−9409.

[6] Strachan A, van Duin A C, Chakraborty D, et al. Shock waves in high-energy materials: The initial chemical events in nitramine RDX [J]. Phys. Rev. Lett., 2003,91(9): 98301.

[7] An Q, Liu Y, Zybin S V, et al. Anisotropic shock sensitivity of cyclotrimethylene trinitramine (RDX) from compress-and-shear reactive dynamics [J]. J. Phys. Chem.C, 2012, 116(18): 10198−10206.

[8] Zybin S V, Goddard III W A, Xu P, et al. Reactive molecular dynamics of shock-and shear-induced chemistry in energetic materials for future force insensitive munitions [C]. IEEE, 2009.

[9] Wood M A, Cherukara M J, Kober E M, et al. Ultrafast chemistry under nonequilibrium conditions and the shock to deflagration transition at the nanoscale [J]. J. Phys.Chem. C, 2015, 119(38): 22008−22015.

[10] Joshi K, Chaudhuri S. Observation of deflagration wave in energetic materials using reactive molecular dynamics[J]. Combustion and Flame, 2017, 184: 20−29.

[11] Lee J H, Kim J C, Jeon W C, et al. Explosion study of nitromethane confined in carbon nanotube nanocontainer via reactive molecular dynamics [J]. J. Phys. Chem. C,2017, 121(12): 6415−6423.

[12] Rappe A K, Goddard III W A. Charge equilibration for molecular dynamics simulations [J]. J. Phys. Chem.,1991, 95(8): 3358−3363.

[13] Tan S, Xia T, Shi Y, et al. Enhancing the oxidation of toluene with external electric fields: a reactive molecular dynamics study [J]. Scientific Reports, 2017, 7(1): 1710.

[14] Senftle T P, Hong S, Islam M M, et al. The ReaxFF reactive force-field: development, applications and future directions [J]. NPJ Computational Materials, 2016, 2:15011.

[15] Liu L, Liu Y, Zybin S V, et al. ReaxFF−lg: Correction of the ReaxFF reactive force field for London dispersion,with applications to the equations of state for energetic materials [J]. J. Phys. Chem. A, 2011, 115(40): 11016−11022.

[16] Robertson A J B. The thermal decomposition of explosives. Part II. Cyclotrimethylenetrinitramine and cyclotetramethylenetetranitramine [J]. Transactions of the Faraday Society, 1949, 45: 85−93.

[17] Joshi K L, Chaudhuri S. Reactive simulation of the chemistry behind the condensed-phase ignition of RDX from hot spots [J]. Phys. Chem. Chem. Phys., 2015,17(28): 18790−18801.

[18] Melius C F, Piqueras M C. Initial reaction steps in the condensed-phase decomposition of propellants [J].Proceedings of the Combustion Institute, 2002, 29(2):2863−2871.

电场引发的嵌有碳纳米管的黑索金复合材料分解模拟

Decomposition simulation of hexogen composites embedded with carbon nanotubes induced by electric field

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