Mechanisms and rate constant calculation for pyrolysis/gasification of C3 chain hydrocarbons

被引：0
|
作者：
Tang F. [1 ]
Chi Y. [2 ]
Zhu Z.-X. [2 ]
Hu D. [3 ]
Jin Y.-Q. [2 ]
Ma J.-Y. [2 ]
Chen S.-Y. [2 ]
机构：
[1] School of Shipping and Naval Architecture, Chongqing Jiaotong University, Chongqing
[2] State Key Laboratory of Clean Energy Utilization, Zhejiang University, Hangzhou
[3] College of Pharmaceutical Sciences, Zhejiang University, Hangzhou
来源：
Gao Xiao Hua Xue Gong Cheng Xue Bao/Journal of Chemical Engineering of Chinese Universities | 2023年 / 37卷 / 02期
关键词：
chain hydrocarbons; H[!sub]2[!/sub]O; radicals; rate constant;
D O I：
10.3969/j.issn.1003-9015.2023.02.013
中图分类号：
学科分类号：
摘要：
The pyrolysis/gasification mechanisms of propane, propylene and propyne under the action of H2O and O/H/OH/ CH3 free radicals were investigated based on density functional theory and transition state theory due to short reaction times, numerous reaction pathways and difficulties in accurately detecting and analyzing the reaction process of C3 chain hydrocarbons during thermal disposal through experiments. Potential reaction pathways were analyzed using Gaussian and its associated software, and the main reaction pathways and evolution trend were determined through calculation of reaction rate constants. The results revealed that H2O and free radicals mainly react by attacking the methyl group on the end chain of propane, while propylene and propyne mainly undergo decarboxylation reaction through addition to the double or triple bond positions with free radicals. Among them, the rate constant for the decarboxylation reaction of C3 chain hydrocarbons with H radicals is the fastest and is proportional to the degree of unsaturation. © 2023 Zhejiang University. All rights reserved.
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页码：257 / 267
页数：10
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