Pahari P, Warrier M, Rao A D P
Computational Analysis Division, BARC, Visakhapatnam, Andhra Pradesh, 530012, India.
Head of Nuclear Physics Department, Andhra University, Visakhapatnam, Andhra Pradesh, India.
J Mol Model. 2018 May 22;24(6):134. doi: 10.1007/s00894-018-3669-9.
Based on the three known proposed pathways for the uni-molecular decomposition of RDX, we have formulated the rate equations. A kinetic Monte Carlo code has been developed and used to simulate the uni-molecular decomposition of RDX based on these equations. The KMC simulations allow one to explore each of the decomposition pathways individually and also the three competing pathways at a specified temperature and pressure. The pressure dependence is incorporated using Lindemann's formalism. The code is validated by reproducing the species evolution along each pathway. Amongst the three proposed pathways, the most likely path of RDX decomposition and the time evolution of various molecular species at different ambient temperatures and pressures are obtained. An analytical model has been developed to reproduce the decomposition pathways, which matches the simulation results.
基于已知的黑索今单分子分解的三种途径，我们推导出了速率方程。开发了一个动力学蒙特卡罗代码，并用于基于这些方程模拟黑索今的单分子分解。动力学蒙特卡罗模拟允许人们在指定的温度和压力下分别探索每条分解途径以及三种竞争途径。压力依赖性采用林德曼形式主义纳入。通过沿每条途径再现物种演化来验证该代码。在三种提出的途径中，得到了黑索今分解最可能的途径以及不同环境温度和压力下各种分子物种的时间演化。已开发出一个分析模型来再现分解途径，该模型与模拟结果相匹配。
