化工学报2023，Vol.74Issue(10)：4319-4329,11.DOI:10.11949/0438-1157.20230859
1-硝基丙烷引发正己烷热解的机理研究
Study of the mechanism of pyrolysis of n-hexane initiated by 1-nitropropane
摘要
Abstract
To investigate the mechanism of 1-nitropropane(1-NP)initiated n-C6H14 pyrolysis,molecular dynamics(MD)simulations and synchrotron radiation experiments were used to analyze the pyrolysis process of n-C6H14 before and after the addition of 1-NP.The SVUV-PIMS technique was used to identify and quantify the resulting pyrolysis products of both n-C6H14 and n-C6H14 with the addition of 10%1-NP.The pyrolysis of n-C6H14 and 1-NP/n-C6H14 was simulated at different temperatures using ReaxFF MD simulations,which allowed an in-depth investigation of the effects of temperature and 1-NP addition on the pyrolysis rates,heat sink and product distribution.Based on the simulated species evolution and trajectory information,the reaction pathway of 1-NP initiated n-C6H14 pyrolysis was explored.The results showed that:the addition of 1-NP to n-C6H14 significantly increased the production of C2H4.The production of C2H4 from the pyrolysis of n-C6H14 with 10%1-NP added at 2103 K is about 2.2 times that of pure n-C6H14.The addition of 1-NP improves the heat sink of the fuel and reduces the activation energy of the fuel.The primary pathway of pyrolysis of n-C6H14 initiated by 1-NP is that 1-NP first cleaves to form NO2 which then reacts with H to form OH.Secondly,the OH abstracts H from n-C6H14 to form C6H13.Finally,C6H13 is further cleaved to form 1-C3H7,1-C4H8,1-C5H10 and 2-C6H12.关键词
硝基丙烷/正己烷/热解/同步辐射/分子模拟/ReaxFF/反应动力学Key words
nitropropane/n-hexane/pyrolysis/synchrotron radiation/molecular simulation/ReaxFF/reaction kinetics分类
能源科技引用本文复制引用
陈睿哲,刘永峰,殷晨阳,王龙,张璐,宋金瓯..1-硝基丙烷引发正己烷热解的机理研究[J].化工学报,2023,74(10):4319-4329,11.基金项目
国家自然科学基金项目(51976007) （51976007）
先进内燃动力全国重点实验室开放研究项目(K2023-04) （K2023-04）
