含能材料2024，Vol.32Issue(3)：280-288,9.DOI:10.11943/CJEM2023247
基于头峰的多步分解反应过程热失控特征参数计算方法研究
Calculation Methods of Thermal Runaway Parameter for Multi-step Decomposition Processes Based on the First Peak
摘要
Abstract
Currently,microchannel reactors are extensively employed in the synthesis of energetic materials,significantly en-hancing the safety of the synthesis process.However,it is still crucial to consider the thermal stability of these materials.Two im-portant parameters that characterize the risk of thermal decomposition for hazardous chemicals and energetic materials are the time to maximum rate under adiabatic conditions(TMRad)and the initiation temperature(TD24),which corresponds to the time to maximum rate within 24 hours.The traditional calculation methods for these two parameters are the single-step N-order method and numerical calculations,which have drawbacks such as being time-consuming and labor-intensive during analysis.To ad-dress this issue,this study proposes a method for calculating characteristic parameters of thermal runaway decomposition based on the first peak observed after splitting a multi-peak curve in dynamic test curves obtained from Differential Scanning Calorime-ter(DSC).Furthermore,a comparison between this paper's method and a modeling method using an exhaustive approach was conducted by evaluating TD24 deviation.Numerical simulation was employed for verification purposes,enabling calculation of thermal runaway characteristic parameters of four substances,namely 1,8-dinitroanthraquinone,M-NQ,1,5-dinitroanthraqui-none,and DNTF based on literature experiments.The results indicate that numerical simulations demonstrate a maximum per-centage TD24 deviation of 2.88％and 6.9％for two-step and three-step consecutive reactions respectively.The maximum devia-tion observed was 6.41℃;for three-step continuous reactions,the TD24 exhibited a maximum deviation of 5.39℃.Furthermore,experimental results employing the methodology proposed in this study demonstrated that the TD24 values for four energetic mate-rials were calculated with the deviations of-4.55℃,0.71℃,3.16℃,and-0.84℃respectively;all absolute percentage devia-tions were less than 2％when compared to TD24 obtained through model calculations.These findings validate the effectiveness of the proposed TD24 calculation method presented in this paper as it exhibits minimal deviation during calculation while offering a straightforward computational process capable of accurately determining thermal decomposition runaway characteristic parame-ters.关键词
微通道/多步分解反应/最大反应速率到达时间/头峰/热分析动力学/数值模拟Key words
microchannel/multi-step decomposition/time to maximum rate under adiabatic condition first peak/thermal analysis kinetics/numerical simulation分类
化学化工引用本文复制引用
乔德乾,翁仕春,郭子超,饶国宁..基于头峰的多步分解反应过程热失控特征参数计算方法研究[J].含能材料,2024,32(3):280-288,9.基金项目
江苏省基础研究计划(自然科学基金)(BK20200495) （自然科学基金）
