文献类型：期刊文献

英文题名：Molecular dynamics study on the pyrolysis and soot formation mechanisms of benzyl phenyl ether

作者：Luo, Wenjing Yi, Jian Gu, Jianmin Guo, Junjiang Wu, Junjun Ning, Hongbo

第一作者：Luo, Wenjing

通信作者：Ning, HB[1];Wu, JJ[2]

机构：[1]Southwest Jiaotong Univ, Key Lab Adv Technol Mat, Minist Educ, Chengdu 610031, Sichuan, Peoples R China;[2]Guizhou Inst Technol, Sch Chem Engn, Guiyang 550025, Peoples R China;[3]Chongqing Univ, Key Lab Low Grade Energy Utilizat Technol & Syst, Minist Educ, Chongqing 400030, Peoples R China

第一机构：Southwest Jiaotong Univ, Key Lab Adv Technol Mat, Minist Educ, Chengdu 610031, Sichuan, Peoples R China

通信机构：corresponding author), Southwest Jiaotong Univ, Key Lab Adv Technol Mat, Minist Educ, Chengdu 610031, Sichuan, Peoples R China;corresponding author), Chongqing Univ, Key Lab Low Grade Energy Utilizat Technol & Syst, Minist Educ, Chongqing 400030, Peoples R China.

年份：2026

卷号：407

外文期刊名：FUEL

收录：;WOS:【SCI-EXPANDED(收录号:WOS:001626869300001)】；

基金：This work was partly supported by the National Natural Science Foundation of China (22569004, 21903064). We also thank the computational support by the Supercomputing Center of School of Materials Science and Engineering, Southwest Jiaotong University.

语种：英文

外文关键词：Benzyl phenyl ether; PAH; Soot formation; Reactive molecular dynamics; Pyrolysis

摘要：Benzyl phenyl ether (BPE), a representative alpha-O-4 lignin model compound, is selected to investigate the pyrolysis and soot formation mechanisms of oxygenated aromatic structures. As a key intermediate linking lignin-derived biofuels and coal-related aromatic ethers, BPE provides fundamental insight into the molecular pathways leading to polycyclic aromatic hydrocarbons (PAHs) and soot formation during thermal decomposition. In this work, the pyrolysis and soot formation of BPE are comprehensively investigated using ReaxFF molecular dynamics simulations. The initial reaction involves alpha-O-4 bond cleavage, producing equal amounts of C6H5O and C7H7 (C13H12O-* C7H7 + C6H5O, 477 events). C6H5O readily undergoes CO elimination to yield C5H5, whereas C7H7 preferentially recombines into bibenzyl (C7H7 + C7H7-* C14H14, 124 events), followed by ring opening and rearrangement, thereby facilitating PAHs growth. The gaseous products display a pronounced temperature dependence: H2 is the dominant species and increases with temperature, followed by CO, while CH4 remains minor and inhibited. C2H2 and C5H5 are the major small-molecule products, and higher temperatures accelerate nucleation and growth. At 2500 K, PAH formation is predominantly governed by benzyl and phenoxy radicals. Benzyl radicals undergo stepwise growth via reactions with small fragments (C2H2 + C7H7-* C9H9; C9H9 + C5H6-* C14H15), self-coupling (C7H7 + C7H7-* C14H14), and subsequent ring opening, cyclization, and addition (C6H4 + C14H14-* C20H18), leading to condensed aromatic frameworks. Phenoxy radicals tend to undergo early ring scission with CO loss to form C5 fragments, which subsequently recombine with hydrocarbons (C3H4 + C5H5-* C8H9) or couple with aromatic radicals (C6H5O + C6H5-* C12H10O), thereby promoting PAH formation. Furthermore, at 2500 K, soot inception is characterized by acetylene-driven molecular growth, cyclization, the formation of the first aromatic ring and PAHs, and further evolution toward heavier polycyclic structures (C40 + ). This work is expected to provide significant insights into the PAH and soot formation mechanisms of BPE, while also enriching our fundamental understanding of these processes in aromatic ethers more broadly.