Diffusion and thermite reaction process of film-honeycomb Al/NiO nanothermite: Molecular dynamics simulations using ReaxFF reactive force field

doi:10.1088/1674-1056/26/5/056101

中国物理B ›› 2017, Vol. 26 ›› Issue (5): 56101-056101.doi: 10.1088/1674-1056/26/5/056101

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Diffusion and thermite reaction process of film-honeycomb Al/NiO nanothermite: Molecular dynamics simulations using ReaxFF reactive force field

Hua-Dong Zeng(曾华东), Zhi-Yang Zhu(祝志阳), Ji-Dong Zhang(张吉东), Xin-Lu Cheng(程新路)

1 Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
2 Key Laboratory of Ecophysics and Department of Physics, School of Science, Shihezi University, Shihezi 832003, China;
3 Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064, China

收稿日期:2016-12-28 修回日期:2017-02-21 出版日期:2017-05-05 发布日期:2017-05-05
通讯作者: Xin-Lu Cheng E-mail:chengxl@scu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11374217 and 21363019).

Diffusion and thermite reaction process of film-honeycomb Al/NiO nanothermite: Molecular dynamics simulations using ReaxFF reactive force field

Hua-Dong Zeng(曾华东)¹, Zhi-Yang Zhu(祝志阳)¹, Ji-Dong Zhang(张吉东)², Xin-Lu Cheng(程新路)^1,3

1 Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
2 Key Laboratory of Ecophysics and Department of Physics, School of Science, Shihezi University, Shihezi 832003, China;
3 Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064, China

Received:2016-12-28 Revised:2017-02-21 Online:2017-05-05 Published:2017-05-05
Contact: Xin-Lu Cheng E-mail:chengxl@scu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11374217 and 21363019).

摘要/Abstract

摘要： The diffusion and thermite reaction process of Al/NiO nanothermite composed of Al nanofilm and NiO nano honeycomb are investigated by molecular dynamics simulations in combination with the ReaxFF. The diffusion and thermite reaction are characterized by measuring energy release, adiabatic reaction temperature, and activation energy. Based on time evolution of atomic configuration and mean square displacement, the initialization of the thermite reaction process of Al/NiO nanothermite results from the diffusion of Al atoms. Under the microcanonical ensemble, it is found that the adiabatic reaction temperature of the thermite reaction process of Al/NiO nanothermite reaches over 5500 K, and activation energy is 8.43 kJ/mol. The release energy of the thermite reaction process of Al/NiO nanothermite is 2.2 kJ/g, which is in accordance with the available experimental value. With the same initial temperature, the adiabatic reaction temperature of the thermite reaction process of Al/NiO nanothermite has a tendency to decrease dramatically as the equivalence ratio increases. On the basis of chemical bond analysis, the initial temperature and equivalence ratio have great effects on the thermite reaction process, but do not significantly affect the average length of Al-Ni nor Al-O bond. Overall, the thermite reaction of film-honeycomb Al/NiO nanothermite is a complicated process instead of a theoretical equation.

关键词: molecular dynamics simulations, adiabatic reaction temperature, release energy, mean square displacement

Abstract: The diffusion and thermite reaction process of Al/NiO nanothermite composed of Al nanofilm and NiO nano honeycomb are investigated by molecular dynamics simulations in combination with the ReaxFF. The diffusion and thermite reaction are characterized by measuring energy release, adiabatic reaction temperature, and activation energy. Based on time evolution of atomic configuration and mean square displacement, the initialization of the thermite reaction process of Al/NiO nanothermite results from the diffusion of Al atoms. Under the microcanonical ensemble, it is found that the adiabatic reaction temperature of the thermite reaction process of Al/NiO nanothermite reaches over 5500 K, and activation energy is 8.43 kJ/mol. The release energy of the thermite reaction process of Al/NiO nanothermite is 2.2 kJ/g, which is in accordance with the available experimental value. With the same initial temperature, the adiabatic reaction temperature of the thermite reaction process of Al/NiO nanothermite has a tendency to decrease dramatically as the equivalence ratio increases. On the basis of chemical bond analysis, the initial temperature and equivalence ratio have great effects on the thermite reaction process, but do not significantly affect the average length of Al-Ni nor Al-O bond. Overall, the thermite reaction of film-honeycomb Al/NiO nanothermite is a complicated process instead of a theoretical equation.

Key words: molecular dynamics simulations, adiabatic reaction temperature, release energy, mean square displacement

中图分类号: (Structure of nanocrystals and nanoparticles ("colloidal" quantum dots but not gate-isolated embedded quantum dots))

61.46.Df

52.65.Yy (Molecular dynamics methods) 65.80.-g (Thermal properties of small particles, nanocrystals, nanotubes, and other related systems)

曾华东, 祝志阳, 张吉东, 程新路. Diffusion and thermite reaction process of film-honeycomb Al/NiO nanothermite: Molecular dynamics simulations using ReaxFF reactive force field[J]. 中国物理B, 2017, 26(5): 56101-056101.

Hua-Dong Zeng(曾华东), Zhi-Yang Zhu(祝志阳), Ji-Dong Zhang(张吉东), Xin-Lu Cheng(程新路). Diffusion and thermite reaction process of film-honeycomb Al/NiO nanothermite: Molecular dynamics simulations using ReaxFF reactive force field[J]. Chin. Phys. B, 2017, 26(5): 56101-056101.

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Diffusion and thermite reaction process of film-honeycomb Al/NiO nanothermite: Molecular dynamics simulations using ReaxFF reactive force field

Diffusion and thermite reaction process of film-honeycomb Al/NiO nanothermite: Molecular dynamics simulations using ReaxFF reactive force field

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