Effect of neutron irradiation on structure and decomposition of ?-RDX: A ReaxFF molecular dynamics study

被引：7

作者：

Feng, Shiquan ^{[1
]}

Guo, Feng ^{[2
]}

Yuan, Chaosheng ^{[1
]}

Cheng, Xuerui ^{[1
]}

Wang, Yongqiang ^{[1
]}

Zhang, Huanjun ^{[1
]}

Chen, Jun ^{[3
]}

Su, Lei ^{[4
,5
]}

机构：

[1] Zhengzhou Univ Light Ind, High Pressure Res Ctr Sci & Technol, Zhengzhou 450002, Peoples R China

[2] Liaocheng Univ, Sch Phys Sci & Informat Technol, Liaocheng 252000, Peoples R China

[3] Inst Appl Phys & Computat Math, Lab Computat Phys, Beijing 100088, Peoples R China

[4] Chinese Acad Sci, Inst Chem, Key Lab Photochem, Beijing 100080, Peoples R China

[5] Ctr High Pressure Sci & Technol Adv Res, Beijing 100094, Peoples R China

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2023年 / 1219卷

关键词：

Molecular dynamics simulations; Neutron irradiation; -RDX; Thermal decomposition reaction; THERMAL-DECOMPOSITION; ENERGETIC MATERIALS; CRYSTAL-STRUCTURE; SIMULATIONS;

D O I：

10.1016/j.comptc.2022.113965

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Classical molecular dynamics simulations have been performed to study the neutron irradiation effect on structure and thermal decomposition of alpha-RDX. Whole simulation is divided into two independent processes. One is the modeling process of neutron irradiated alpha-RDX. Appropriate PKA with different kinetic energies are selected to impact on the appropriate supercell of alpha-RDX to simulate the process of neutron irradiation. Results show the long-range order of the structure is almost unchanged, but the local structure is destroyed, and the whole explosive has not reacted. The other is the thermal decomposition process. RDF of thermally decomposed alpha-RDX irradiated by neutron with different energies are calculated, and the population of some typical fragments as time evolution for the alpha-RDX with and without neutron irradiation was studied. Results show that neutron irradiation almost has no effect on types of the decomposition products, but affects the number of products and reaction rate.

引用

页数：7

共 43 条

[1] Advances in science and technology of modern energetic materials: An overview [J].

Badgujar, D. M. ;

Talawar, M. B. ;

Asthana, S. N. ;

Mahulikar, P. P. .

JOURNAL OF HAZARDOUS MATERIALS, 2008, 151 (2-3) :289-305

[2] Thermal Decomposition of the Solid Phase of Nitromethane: Ab Initio Molecular Dynamics Simulations [J].

Chang, Jing ;

Lian, Peng ;

Wei, Dong-Qing ;

Chen, Xiang-Rong ;

Zhang, Qing-Ming ;

Gong, Zi-Zheng .

PHYSICAL REVIEW LETTERS, 2010, 105 (18)

[3] Irradiation effects in 6H-SiC induced by neutron and heavy ions: Raman spectroscopy and high-resolution XRD analysis [J].

Chen, Xiaofei ;

Zhou, Wei ;

Feng, Qijie ;

Zheng, Jian ;

Liu, Xiankun ;

Tang, Bin ;

Li, Jiangbo ;

Xue, Jianming ;

Peng, Shuming .

JOURNAL OF NUCLEAR MATERIALS, 2016, 478 :215-221

[4] CRYSTAL-STRUCTURE OF CYCLOTRIMETHYLENE-TRINITRAMINE [J].

CHOI, CS ;

PRINCE, E .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL CRYSTALLOGRAPHY AND CRYSTAL CHEMISTRY, 1972, B 28 (SEP15) :2857-&

[5] Molecular Dynamics Simulations of Rapidly Heated RDX [J].

Elert, Mark ;

Le, Ryan ;

Emery, Samuel ;

Giannuzzi, Paul ;

McCarthy, Daniel ;

Schweigert, Igor .

SHOCK COMPRESSION OF CONDENSED MATTER - 2017, 2018, 1979

[6] Ab-initio molecular dynamics study on chemical decomposition reaction of α-HMX [J].

Feng, Shiquan ;

Guo, Feng ;

Yuan, Chaosheng ;

Cheng, Xuerui ;

Li, Zuo ;

Su, Lei .

CHEMICAL PHYSICS LETTERS, 2020, 748 (748)

[7] Shock response of condensed-phase RDX: molecular dynamics simulations in conjunction with the MSST method [J].

Ge, Ni-Na ;

Bai, Sha ;

Chang, Jing ;

Ji, Guang-Fu .

RSC ADVANCES, 2018, 8 (31) :17312-17320

[8] Pressure-induced metallization of condensed phase β-HMX under shock loadings via molecular dynamics simulations in conjunction with multi-scale shock technique [J].

Ge, Ni-Na ;

Wei, Yong-Kai ;

Zhao, Feng ;

Chen, Xiang-Rong ;

Ji, Guang-Fu .

JOURNAL OF MOLECULAR MODELING, 2014, 20 (07)

[9] Ultrafast photodissociation dynamics of HMX and RDX from their excited electronic states via femtosecond laser pump-probe techniques [J].

Greenfield, M. ;

Guo, Y. Q. ;

Bernstein, E. R. .

CHEMICAL PHYSICS LETTERS, 2006, 430 (4-6) :277-281

[10] Effects of hydrogen bonds on solid state TATB, RDX, and DATB under high pressures [J].

Guo Feng ;

Zhang Hong ;

Hu Hai-Quan ;

Cheng Xin-Lu .

CHINESE PHYSICS B, 2014, 23 (04)

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