Study of the mechanism of pyrolysis of n-hexane initiated by 1-nitropropane

被引：0

作者：

Chen R. ^{[1
]}

Liu Y. ^{[1
]}

Yin C. ^{[1
]}

Wang L. ^{[2
]}

Zhang L. ^{[1
]}

Song J. ^{[3
]}

机构：

[1] Beijing Engineering Research Center of Monitoring for Construction Safety, Beijing University of Civil Engineering and Architecture, Beijing

[2] School of Chemical Engineering, Sichuan University, Sichuan, Chengdu

[3] State Key Laboratory of Engines, Tianjin University, Tianjin

来源：

Huagong Xuebao/CIESC Journal | 2023年 / 74卷 / 10期

关键词：

molecular simulation; n-hexane; nitropropane; pyrolysis; reaction kinetics; ReaxFF; synchrotron radiation;

D O I：

10.11949/0438-1157.20230859

中图分类号：

学科分类号：

摘要：

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 © 2023 Chemical Industry Press. All rights reserved.

引用

页码：4319 / 4329

页数：10

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