Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, China.
School of Electrical and Information Engineering, Southwest Minzu University, Chengdu, 610041, China.
J Mol Model. 2019 Dec 13;26(1):2. doi: 10.1007/s00894-019-4256-4.
The polarization and decomposition of RDX crystal in external electric fields are simulated using molecular dynamics with ReaxFF force field. The results show that the molecular conformation of RDX is transformed from AAE to AAI in the electric field of 0.45 V/Å due to the polarization. In the process of the decomposition of RDX in the electric field, the energy of the system and the exothermic energy of the reaction increase with the increasing of the electric field intensity, and the overall characteristic time of the initial reaction is shorter than that without electric field, which indicates that the external electric field can greatly accelerate the decomposition reaction of RDX.
使用 ReaxFF 力场的分子动力学模拟了 RDX 晶体在外电场中的极化和分解。结果表明，由于极化作用，在 0.45 V/Å 的电场下，RDX 的分子构象从 AAE 转变为 AAI。在电场作用下 RDX 的分解过程中，随着电场强度的增加，体系能量和反应的放热量增加，初始反应的总特征时间短于无电场的情况，这表明外电场可以大大加速 RDX 的分解反应。
