摘要
为研究1-硝基丙烷(1-NP)引发正己烷(n-C_6H_(14))热解的作用机理,结合分子动力学(MD)模拟和同步辐射实验对添加1-NP前后的n-C_6H_(14)热解过程进行了分析。利用SVUV-PIMS技术鉴定并量化了n-C_6H_(14)和添加10%1-NP的n-C_6H_(14)热解产物;利用ReaxFF MD模拟了不同温度下n-C_6H_(14)和1-NP/n-C_6H_(14)的热解,分析了温度和1-NP对n-C_6H_(14)热解速率、热沉以及产物分布的影响;根据模拟得到的物种演变与轨迹信息,探究了1-NP引发nC_6H_(14)热解的反应路径。结果表明:向n-C_6H_(14)中添加1-NP后,C_(2)H_(4)产量显著增加,在2103 K温度下添加10%1-NP的n-C_6H_(14)热解产生的C_(2)H_(4)约为纯n-C_6H_(14)的2.2倍;添加1-NP提高了燃料的热沉,降低了燃料的活化能;1-NP引发n-C_6H_(14)热解的主要通道为:1-NP首先裂解产生NO_(2),NO_(2)再与H反应生成OH,夺取n-C_6H_(14)的H生成C_6H_(13),最后C_6H_(13)进一步裂解为1-C_(3)H_(7)、1-C_(4)H_8、1-C_5H_(10)和2-C_6H_(12)。
To investigate the mechanism of 1-nitropropane(1-NP)initiated n-C_(6)H_(14) pyrolysis,molecular dynamics(MD)simulations and synchrotron radiation experiments were used to analyze the pyrolysis process of n-C_(6)H_(14) 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-C_(6)H_(14) and n-C_(6)H_(14) with the addition of 10%1-NP.The pyrolysis of n-C_(6)H_(14) and 1-NP/n-C_(6)H_(14) 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-C_(6)H_(14) pyrolysis was explored.The results showed that:the addition of 1-NP to n-C_(6)H_(14) significantly increased the production of C_(2)H_(4).The production of C_(2)H_(4) from the pyrolysis of n-C_(6)H_(14) with 10%1-NP added at 2103 K is about 2.2 times that of pure n-C_(6)H_(14).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-C_(6)H_(14) initiated by 1-NP is that 1-NP first cleaves to form NO_(2) which then reacts with H to form OH.Secondly,the OH abstracts H from n-C_(6)H_(14) to form C_(6)H_(13).Finally,C_(6)H_(13) is further cleaved to form 1-C_(3)H_(7),1-C_(4)H_(8),1-C_(5)H_(10) and 2-C_(6)H_(12).
作者
陈睿哲
刘永峰
殷晨阳
王龙
张璐
宋金瓯
CHEN Ruizhe;LIU Yongfeng;YIN Chenyang;WANG Long;ZHANG Lu;SONG Jin’ou(Beijing Engineering Research Center of Monitoring for Construction Safety,Beijing University of Civil Engineering and Architecture,Beijing 102627,China;School of Chemical Engineering,Sichuan University,Chengdu 610065,Sichuan,China;State Key Laboratory of Engines,Tianjin University,Tianjin 300072,China)
出处
《化工学报》
EI
CSCD
北大核心
2023年第10期4319-4329,共11页
CIESC Journal
基金
国家自然科学基金项目(51976007)
先进内燃动力全国重点实验室开放研究项目(K2023-04)。
