Proceedings of the 2024 6th International Conference on Civil Engineering, Environment Resources and Energy Materials (CCESEM 2024)

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A ReaxFF Molecular Dynamics Study of Pyrolysis Mechanism of Normal and Isomeric Decanes

Authors
Yucheng Fan1, Xiaoxiao Gong2, Dongyuan Liu1, Xiaohan Li1, Xin Wang1, Zhennan Liu1, Houyu Zhu1, *
1School of Materials Science and Engineering, China University of Petroleum (East China), Qingdao, Shandong, 266580, China
2State Key Laboratory of Molecular & Process Engineering, SINOPEC Research Institute of Petroleum Processing Co., Ltd., Beijing, 10083, China
*Corresponding author. Email: hyzhu@upc.edu.cn
Corresponding Author
Houyu Zhu
Available Online 24 December 2024.
DOI
10.2991/978-94-6463-606-2_3How to use a DOI?
Keywords
Decane; Pyrolysis Mechanism; Isomerization; ReaxFF MD
Abstract

Using the ReaxFF molecular dynamics method, we investigated the pyrolysis mechanisms of n-decane and its isomer (2-methyl-nonane) to assess how isomerization affects initial pyrolysis pathways and main product formation in straight-chain alkanes. The results indicate that at high temperatures, the initial pyrolysis pathways for both n-decane and 2-methyl-nonane primarily involve two routes, proceeding through C-C and C-H bond cleavages at different positions. Due to branched methyl groups, 2-methyl-nonane exhibits a more complex pyrolysis pathway, with a higher proportion of C-H bond cleavage compared to C-C bonds. Product analysis shows that the main products of n-decane pyrolysis are C2H4, CH4, and H2; after isomerization, the distribution changes, in which the C2H4 and H2 peaks decrease but the CH4 peak increases. Thus, branched methyl groups and shortened carbon chain notably affect the product distribution of n-decane. This study provides insights into the thermal decomposition characteristics of n-decane and 2-methyl-nonane at a molecular level, serving as a reference for further studies on isomerization effects of straight-chain alkanes as endothermic hydrocarbon fuel.

Copyright
© 2024 The Author(s)
Open Access
Open Access This chapter is licensed under the terms of the Creative Commons Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/), which permits any noncommercial use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license and indicate if changes were made.

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Volume Title
Proceedings of the 2024 6th International Conference on Civil Engineering, Environment Resources and Energy Materials (CCESEM 2024)
Series
Advances in Engineering Research
Publication Date
24 December 2024
ISBN
978-94-6463-606-2
ISSN
2352-5401
DOI
10.2991/978-94-6463-606-2_3How to use a DOI?
Copyright
© 2024 The Author(s)
Open Access
Open Access This chapter is licensed under the terms of the Creative Commons Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/), which permits any noncommercial use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license and indicate if changes were made.

Cite this article

risenwbib
TY  - CONF
AU  - Yucheng Fan
AU  - Xiaoxiao Gong
AU  - Dongyuan Liu
AU  - Xiaohan Li
AU  - Xin Wang
AU  - Zhennan Liu
AU  - Houyu Zhu
PY  - 2024
DA  - 2024/12/24
TI  - A ReaxFF Molecular Dynamics Study of Pyrolysis Mechanism of Normal and Isomeric Decanes
BT  - Proceedings of the 2024 6th International Conference on Civil Engineering, Environment Resources and Energy Materials (CCESEM 2024)
PB  - Atlantis Press
SP  - 13
EP  - 20
SN  - 2352-5401
UR  - https://doi.org/10.2991/978-94-6463-606-2_3
DO  - 10.2991/978-94-6463-606-2_3
ID  - Fan2024
ER  -