Wen Yushi, Xue Xianggui, Long Xinping, Zhang Chaoyang
Institute of Chemical Materials, China Academy of Engineering Physics (CAEP) , P.O. Box 919-311, Mianyang, Sichuan 621900, China.
J Phys Chem A. 2016 Jun 9;120(22):3929-37. doi: 10.1021/acs.jpca.6b03795. Epub 2016 May 26.
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 TATB 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.
我们通过反应分子动力学（ReaxFF）模拟，研究不敏感高能炸药1,3,5-三氨基-2,4,6-三硝基苯（TATB）对包括恒温加热、程序升温加热和绝热加热在内的各种热刺激的初始反应，以模拟TATB在实际中遭遇意外加热的情况。凝聚相TATB热分解早期的团簇演化是主要研究重点，因为TATB加热时主要发生团簇形成。结果表明，团簇形成是TATB分子间碰撞与分子分解竞争的平衡，即团簇形成和保存需要合适的温度和一定的持续时间。发现2000 - 3000 K范围内的温度最有利于快速形成和一定时期的保存。此外，分子内和分子间的氢转移总是有利的，而C - NO₂ 分解在高温下是有利的。模拟结果有助于深入了解凝聚相TATB的热性质。
