Soot formation of n-decane pyrolysis: A mechanistic view from ReaxFF molecular dynamics simulation

被引：35

作者：

Liu, Lu ^{[1
]}

Xu, Huajie ^{[1
]}

Zhu, Quan ^{[1
,2
]}

Ren, Haisheng ^{[1
,2
]}

Li, Xiangyuan ^{[1
,2
]}

机构：

[1] Sichuan Univ, Sch Chem Engn, Chengdu 610065, Peoples R China

[2] Sichuan Univ, Engn Res Ctr Combust & Cooling Aerosp Power, Minist Educ, Chengdu 610065, Sichuan, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2020年 / 760卷

基金：

中国国家自然科学基金;

关键词：

Soot formation; MD simulation; n-decane; Pyrolysis; Mechanism; POLYCYCLIC AROMATIC-HYDROCARBONS; 3-COMPONENT SURROGATE MODEL; THERMAL-CRACKING; HIGH-TEMPERATURE; NASCENT SOOT; FUEL; CHEMISTRY; GROWTH; COMBUSTION; NUCLEATION;

D O I：

10.1016/j.cplett.2020.137983

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：

The chemical-kinetic mechanism of soot formation for the n-decane pyrolysis was comprehensively investigated from theoretical perspective. We found the formation of carbonaceous nanoparticle with a multi-layer closed cylindrical structure needs four processes including initial rings formation, PAH growth, particle nucleation via coalescence of PAH and particle growth by coagulation or surface reactions. The mechanisms of HACA, CAHM and CHRCR play crucial roles in the processes of the formation and growth of PAH molecules. In addition, the temperature effect was discussed and found the higher temperature can accelerate the formation of soot particle, which is in agreement with the experiment findings.

引用

页数：9

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