期刊
PROCESS SAFETY AND ENVIRONMENTAL PROTECTION
卷 161, 期 -, 页码 603-610出版社
ELSEVIER
DOI: 10.1016/j.psep.2022.03.080
关键词
ReaxFF; Density functional theory; Combustion mechanism; Propane (R290); H2O
资金
- National Natural Science Foundation of China [52106023, 52076018]
- Natural Science Foundation of Higher Education of Jiangsu Province [21KJB470010, 21KJB150033]
- Natural Science Foundation of Jiangsu Province [BK20210859]
- Open Fund of the Ministry of Education Key Laboratory of Low-grade Energy Utilization Technologies and Systems, Ministry of Education of China [LLEUTS-202121]
- Science and Technology Planning Project of Suzhou [SNG2021032]
This study investigated the combustion mechanism of leaking propane and the chemical role of H2O through simulations and theoretical analysis. The results showed that the reactions of H2O molecules with H and O radicals can promote the combustion of propane.
Propane (R290) is a widely used environmentally friendly refrigerant with excellent thermodynamic properties, but it may burn once it leaks. Therefore, it is imperative to investigate the combustion mechanism of leaking propane. A series of ReaxFF molecular dynamic simulations were employed, and the reactions involving the decomposition of propane were investigated by density functional theory (DFT), and the results of the ReaxFF molecular dynamic simulations were clarified by comparing the energy barriers, bond dissociation energies and reaction energies required for the reactions. The results indicated that the chemical role of H2O was mainly reflected by the reactions of H2O molecules with H and O radicals to form OH radicals and H-2 molecules. The combustion of propane was promoted by the presence of a low concentration of H2O molecules. (C) 2022 Institution of Chemical Engineers. Published by Elsevier Ltd. All rights reserved.
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