Cluster Evolution at Early Stages of 1,3,5-Triamino-2,4,6-trinitrobenzene under Various Heating Conditions: A Molecular Reactive Force Field Study

Wen Yushi; Xue Xianggui; Long Xinping; Zhang Chaoyang

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Cluster Evolution at Early Stages of 1,3,5-Triamino-2,4,6-trinitrobenzene under Various Heating Conditions: A Molecular Reactive Force Field Study

机译：1,3,5-三氨基-2,4,6-三硝基苯在不同加热条件下的早期团簇演化：分子反应力场研究

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We carried out reactive molecular dynamics. simulations by ReaxFF to study the initial events of an insensitive high explosive 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) against various thermal stimuli including constant-temperature heating, programmed heating, and adiabatic heating to simulate TATB suffering from accidental heating in reality. Cluster evolution at the early stage of the thermal decomposition of condensed TATE was the main focus as cluster formation primarily occurs when TATB is heated. The results. show that cluster formation is the balance of the Competition of intermolecular collision and molecular decomposition of TATB, that is, an appropriate temperature and certain duration are required for cluster formation and preservation. The temperature in the range of 2000-3000 K was found to be optimum for fast formation and a period of preservation. Besides, the intra- and intermolecular H transfers are always favorable, whereas the C-NO2 partition was favorable at high temperature. The simulation results are helpful to deepen the insight into the thermal properties of condensed TATB.

机译：我们进行了反应性分子动力学。 ReaxFF进行的模拟研究，以研究不敏感的高爆炸性1,3,5-三氨基-2,4,6-三硝基苯（TATB）对各种热刺激的初始事件，包括恒温加热，程序加热和绝热加热以模拟TATB在现实中遭受意外加热。凝结的TATE热分解早期的团簇演化是主要焦点，因为团簇的形成主要发生在加热TATB时。结果。结果表明，簇的形成是TATB分子间碰撞竞争和分子分解竞争的平衡，也就是说，簇的形成和保存需要适当的温度和一定的持续时间。发现在2000-3000K范围内的温度对于快速形成和保存期是最佳的。此外，分子内和分子间的氢转移总是有利的，而高温下的C-NO2分配是有利的。仿真结果有助于加深对冷凝TATB热性能的了解。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2016年第22期|共9页
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Wen Yushi; Xue Xianggui; Long Xinping; Zhang Chaoyang;
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1. Cluster Evolution at Early Stages of 1,3,5-Triamino-2,4,6-trinitrobenzene under Various Heating Conditions: A Molecular Reactive Force Field Study [J] . Wen Yushi, Xue Xianggui, Long Xinping, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2016,第22期

机译：1,3,5-三氨基-2,4,6-三硝基苯在不同加热条件下的早期团簇演化：分子反应力场研究
2. Comparison study of carbon clusters formation during thermal decomposition of 1,3,5-triamino-2,4,6-trinitrobenzene and benzotrifuroxan: a ReaxFF based sequential molecular dynamics simulation [J] . Huang Xiaona, Zhao Xuefeng, Long Xinping, Physical chemistry chemical physics: PCCP . 2020,第9期

机译：1,3,5-三氨基-2,4,6-三硝基苯和苯并二苯并毒剂的热分解过程中碳簇形成的比较研究：基于Rexff的顺序分子动力学模拟
3. Cluster evolution during the early stages of heating explosives and its relationship to sensitivity: a comparative study of TATB, beta-HMX and PETN by molecular reactive force field simulations [J] . Wen Yushi, Zhang Chaoyang, Xue Xianggui, Physical chemistry chemical physics: PCCP . 2015,第18期

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4. Effect of electronic excitation and ionization on decomposition mechanisms of 1,3,5-triamino-2,4,6-trinitrobenzene molecules [C] . Vladimir Golubev Seminar on New Trends in Research of Energetic Materials;NTREM '10 . 2011

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5. Applications of Molecular Dynamics, Monte Carlo and Metadynamics Simulations Using ReaxFF Reactive Force Fields to Fluid/Solid Interfaces [D] . Raju, Muralikrishna. 2015

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6. Development of reactive force fields using ab initio molecular dynamics simulation minimally biased to experimental data [O] . Chen Chen, Christopher Arntsen, Gregory A. Voth -1

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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

Cluster Evolution at Early Stages of 1,3,5-Triamino-2,4,6-trinitrobenzene under Various Heating Conditions: A Molecular Reactive Force Field Study

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