Molecular Dynamics Simulation of Al and Octahydro-1, 3, 5, 7- tetranitro-1, 3, 5, 7-tetrazocine Composite

机译：Al和Octahydro-1，3，5，7-tetranitro-1，3，5，7-tetrazocine复合材料的分子动力学模拟

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It exhibits dissimilar properties with different sized Al in solid propellant. To predict the interaction of Al and other solid propellant ingredients, binding energy and trigger bond length between different sized Al and Octahydro-1, 3, 5, 7-tetranitro-1, 3, 5, 7-tetrazocine (HMX) was calculated by molecular dynamics simulation under the condensed-phase optimized molecular potentials for atomistic simulation studies force field. The results showed that binding energy increased with increasing temperature in same model. And binding energy of sphere layer model was stronger than that of layer model at the same temperature. It meant that the interaction of nano-Al/HMX was stronger than that of conventional sized Al/HMX. Trigger bond length of N-NO2 increased with increasing temperature. The stability of bond N-NO2 in sphere model was lower than that in layer model. It indicated that the N-NO2 bond of HMX was easy to be ruptured when changed from conventional sized aluminum to nano-aluminum in the composite.

机译：在固体推进剂中，不同尺寸的铝表现出不同的特性。为了预测Al和其他固体推进剂成分之间的相互作用，通过以下方法计算了不同大小的Al与Octahydro-1、3、5、7-四硝基-1、3、5、7-四唑辛（HMX）之间的结合能和触发键长凝聚态优化分子势下的分子动力学模拟，用于原子模拟研究力场。结果表明，在同一模型中，结合能随温度的升高而增加。在相同温度下，球形层模型的结合能强于层模型的结合能。这意味着纳米Al / HMX的相互作用要比常规尺寸的Al / HMX强。 N-NO2的触发键长度随温度升高而增加。球形模型中键合N-NO2的稳定性低于层状模型。结果表明，复合材料中HMX的N-NO2键在从常规尺寸的铝变为纳米铝时容易断裂。

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来源
《Theory and practice of energetic materials.;vol. 9.》|2011年|p.931-934|共4页
会议地点 Nanjing(CN);Nanjing(CN)
作者
LI Wei; GUO Xiang; WU Fang; TANG Gen; XU Haiyuan; BAO Xi; PANG Aiming;
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作者单位

Hubei Institute of Aerospace Chemotechnology,Xiangyang 441003,Hubei,China;

Hubei Institute of Aerospace Chemotechnology,Xiangyang 441003,Hubei,China;

Hubei Institute of Aerospace Chemotechnology,Xiangyang 441003,Hubei,China;

Hubei Institute of Aerospace Chemotechnology,Xiangyang 441003,Hubei,China;

Hubei Institute of Aerospace Chemotechnology,Xiangyang 441003,Hubei,China;

Hubei Institute of Aerospace Chemotechnology,Xiangyang 441003,Hubei,China;

Hubei Institute of Aerospace Chemotechnology,Xiangyang 441003,Hubei,China;

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会议组织
原文格式 PDF
正文语种 eng
中图分类爆炸物工业、火柴工业;爆炸物工业、火柴工业;爆炸物工业、火柴工业;
关键词
aluminum; molecular dynamics simulation; binding energy; trigger bond length;

机译：铝;分子动力学模拟;结合能;触发键长;

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专利

1. Dissociative electron attachment to the nitroamine HMX (octahydro-1,3,5,7- tetranitro-1,3,5,7-tetrazocine) [J] . Postler J., Goulart M.M., Matias C., Journal of the American Society for Mass Spectrometry . 2013,第5期

机译：解离电子附着到硝胺HMX（八氢-1,3,5,7-四硝基-1,3,5,7-四佐辛）
2. Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations [J] . Luzheng Zhang, Sergey V. Zybin, Adri C. T. van Duin, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2009,第40期

机译：ReaxFF反应性分子中的八氢-1,3,5,7-四硝基-1,3,5,7-四唑啉和1,3,5-三氨基-2,4,6-三硝基苯高炸药热分解过程中碳簇的形成动力学模拟
3. Thermal conductivity of liquid octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) from molecular dynamics simulations [J] . Bedrov D., Sewell TD., Smith GD. Chemical Physics Letters . 2000,第1a3期

机译：分子动力学模拟研究液体八氢-1,3,5,7-四硝基-1,3,5,7-四唑辛（HMX）的热导率
4. Molecular Dynamics Simulation of Al and Octahydro-1, 3, 5, 7- tetranitro-1, 3, 5, 7-tetrazocine Composite [C] . LI Wei, GUO Xiang, WU Fang, International seminar on propellants, explosives and pyrotechnics . 2011

机译：Al和八氢盐-1,3,5,7-四硝基-1,3,5,7-四氮杂胺复合材料的分子动力学模拟
5. Vapor-grown carbon nanofiber/vinyl ester nanocomposites: Designed experimental study of mechanical properties and molecular dynamics simulations. [D] . Nouranian, Sasan. 2011

机译：气相生长的碳纳米纤维/乙烯基酯纳米复合材料：力学性能和分子动力学模拟的设计实验研究。
6. Atomistic Molecular Dynamics Simulations of the Initial Crystallization Stage in an SWCNT-Polyetherimide Nanocomposite [O] . Victor M. Nazarychev, Sergey V. Larin, Alexey V. Lyulin, 2017

机译：SWCNT-聚醚酰亚胺纳米复合材料初始结晶阶段的原子分子动力学模拟
7. Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations [O] . Zhang Luzheng, Zybin Sergey V., van Duin Adri C. T., 2009

机译：ReaxFF反应性分子对八氢-1,3,5,7-四硝基-1,3,5,7-四唑啉和1,3,5-三氨基-2,4,6-三硝基苯高炸药热分解过程中碳簇的形成动力学模拟
8. Specific Heat of Octahydro-1,3,5,7- Tetranitro-1,3,5,7-Tetrazocine (HMX) [R] . Koshigoe, L. G., Shoemaker, R. L., Taylor, R. E. 1983

机译：八氢-1,3,5,7-四硝基-1,3,5,7-四氮杂辛（HmX）的比热

Molecular Dynamics Simulation of Al and Octahydro-1, 3, 5, 7- tetranitro-1, 3, 5, 7-tetrazocine Composite

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