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Pyrolysis of CL20-BTF Co-crystal via ReaxFF-lg Reactive Force Field Molecular Dynamics Simulations
Zhen Yang,Yuan-hang He
Author NameAffiliationE-mail
Zhen Yang State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China  
Yuan-hang He State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China heyuanhang@bit.edu.cn 
Abstract:
To obtain detailed information on the potential energy, the evolution of species, the initial reaction paths, and thermal decomposition products, we conducted simulations on pyrolysis process of CL20/BTF co-crystal using the ReaxFF/lg reaction force field, with temperature set at 2000 K to 3000 K. With the analysis of evolution curves of potential energy based on exponential function, we obtain the overall characteristic time. Via a description of the total package reaction with classical Arrhenius law, we obtain the activation energy of CL20/BTF co-crystal: Ea=60.8 kcal/mol. Based on the initial path of CL20/BTF co-crystal thermal decomposition we studied, we conclude that N-NO2 bond of CL20 molecules breaks first, working as a dominant role in the initial stage of thermal decomposition under the condition of different temperatures, and that all CL20 molecules completely decompose before BTF molecular regardless of different temperatures. We also find that the main products of CL20/BTF co-crystal are NO2, NO, NO3, HNO, O2, N2, H2O, CO2, N2O, and HONO, etc., on which the temperature forms certain influence.
Key words:  ReaxFF/lg  Molecular dynamics  CL20/BTF co-crystal  Reaction mechanism  Pyrolysis
FundProject:
CL20/BTF共晶高温热分解ReaxFF/lg分子动力学模拟
杨镇,何远航
摘要:
用ReaxFF/lg反应力场模拟CL20/BTF共晶在2000~3000 K高温条件下的热分解过程,获得了势能和物种数的演化、初始反应路径及热分解产物等详细信息。通过指数函数对势能的演化曲线进行拟合得到反映特征时间等参数,采用经典的Arrhenius反应速率方程描述总包反应,获得CL20/BTF共晶的活化能Ea=60.8 kcal/mol。研究得到CL20/BTF共晶热分解的初始路径,CL20分子中N-NO2首先断裂,在热分解起始阶段占主导作用。在不同温度条件下,CL20分子均在BTF分子前完全分解。CL20/BTF共晶的主要产物为NO2、NO、NO3、HNO、N2、H2O、CO2、O2、N2O、HONO 等。温度对产物均产生一定程度的影响.
关键词:  ReaxFF/lg  分子动力学  CL20/BTF共晶  反应机理  高温热分解
DOI:10.1063/1674-0068/29/cjcp1603054
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