The impact of H2O on the combustion of n-pentane: A reactive molecular dynamic simulation study

被引:16
作者
Huo, Erguang [1 ,2 ]
Xin, Liyong [2 ,3 ]
Wang, Shukun [2 ,3 ]
Li, Qibin [2 ,3 ]
Liu, Chao [2 ,3 ]
机构
[1] Suzhou Univ Sci & Technol, Sch Phys Sci & Technol, Jiangsu Key Lab Micro & Nano Heat Fluid Flow Tech, Suzhou 215009, Peoples R China
[2] Chongqing Univ, Key Lab Low Grade Energy Utilizat Technol & Syst, Minist Educ China, Chongqing 400044, Peoples R China
[3] Chongqing Univ, Sch Energy & Power Engn, Chongqing 400044, Peoples R China
基金
中国国家自然科学基金;
关键词
N-pentane; ReaxFF; H2O; Molecular dynamics simulations; Combustion; RANKINE-CYCLE ORC; FORCE-FIELD; FLAMMABILITY LIMITS; DECOMPOSITION MECHANISM; REAXFF; PYROLYSIS; OXIDATION; PERFORMANCE; TEMPERATURE; OPTIMIZATION;
D O I
10.1016/j.molliq.2021.117036
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
A series of reactive molecular dynamic simulations (ReaxFF MD) are performed to investigate the impact of H2O on the combustion of n-pentane. The results indicated that the presence of H2O molecules has a significant impact on the consumption rate of n-pentant during the combustion process, H2O molecules promote the combustion of n-pentane at lower temperatures, but inhibit combustion at higher temperatures. The lower content of H2O molecule promotes the combustion of n-pentane, but the higher content of H2O molecule is opposite. The early stage of the combustion process of n-pentane is mainly the pyrolysis reactions of n-pentane, the whole reaction system starts from the endothermic reactions, whereafter, the O-2 and H2O molecules participate in the combustion reactions, resulting in the violent combustion of n-pentane. Four stages can be found during the combustion process of n-pentane and the first three stages involve the decomposition of n-pentane. C2H5, H, O, OH and CH3 radicals, and C2H4 molecules are generated in the first stage center dot H2O molecules participate in the combustion reactions of n-pentane in the second stage, CH2 and HO2 radicals, H-2 and CH2O molecules are formed in this stage. N-pentane is completely consumed and CO molecules are generated in the third stage. This study is conducive to the safety of n-pentane used in the field of organic Rankine cycle. (C) 2021 Elsevier B.V. All rights reserved.
引用
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页数:8
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