首页|The combustion mechanism of leaking propane (R290) in O-2 and O-2/H2O environments: ReaxFF molecular dynamics and density functional theory study

The combustion mechanism of leaking propane (R290) in O-2 and O-2/H2O environments: ReaxFF molecular dynamics and density functional theory study

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  • NSTL
  • Elsevier
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.

ReaxFFDensity functional theoryCombustion mechanismPropane (R290)H2OMAIN-GROUP THERMOCHEMISTRYREACTIVE FORCE-FIELDBETA-D-GLUCOPYRANOSEFLAMMABILITY LIMITSEXPLOSION CHARACTERISTICSDECOMPOSITION MECHANISMPYROLYSISREFRIGERANTOXIDATIONHFO-1336MZZ(Z)

Huo, Erguang、Xin, Liyong、Zhang, Shijie、Liu, Chao、Wang, Shukun、Zhang, Lu

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Suzhou Univ Sci & Technol

Chongqing Univ

Nucl Power Inst China

Southwest Univ

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2022

10.1016/j.psep.2022.03.080

Transactions of The Institution of Chemical Engineers

Transactions of The Institution of Chemical Engineers

ISSN：0957-5820
年,卷(期)：2022.161
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