Supercritical water co-gasification mechanism of lignin and low density polyethylene into syngas: ReaxFF molecular dynamic simulation and density functional theory calculation study

被引：16

作者：

Bai, Mengna ^{[1
,2
]}

Huo, Erguang ^{[1
,3
]}

Sun, Yanyan ^{[2
]}

Wang, Shukun ^{[4
]}

Zhao, Yunfeng ^{[5
]}

Zhang, Qingfa ^{[6
]}

Wang, Chenxi ^{[7
]}

Zou, Rongge ^{[7
]}

Qian, Moriko ^{[7
]}

Lei, Hanwu ^{[7
]}

机构：

[1] Suzhou Univ Sci & Technol, Jiangsu Key Lab Micro & Nano Heat Fluid Flow Techn, Suzhou 215009, Peoples R China

[2] Suzhou Univ Sci & Technol, Sch Chem & Life Sci, Suzhou 215009, Peoples R China

[3] Suzhou Univ Sci & Technol, Sch Phys Sci & Technol, Suzhou 215009, Peoples R China

[4] Southwest Univ, Coll Engn & Technol, Chongqing 400715, Peoples R China

[5] Shihezi Univ, Sch Food Sci & Technol, North Fourth Rd, Shihezi 832003, Peoples R China

[6] Anhui Agr Univ, Sch Engn, Hefei 230036, Anhui, Peoples R China

[7] Washington State Univ, Dept Biol Syst Engn, Richland, WA 99354 USA

来源：

FUEL PROCESSING TECHNOLOGY | 2023年 / 250卷

基金：

中国国家自然科学基金;

关键词：

Co-gasification; Lignin; Low density polyethylene; Supercritical water; Hydrogen bond; REACTIVE FORCE-FIELD; PYROLYSIS MECHANISM; OXIDATION; BIOMASS; DIMER;

D O I：

10.1016/j.fuproc.2023.107877

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

The supercritical water gasification (SWG) of low density polyethylene (LDPE) and lignin into CO and H2 is a potential path for the conversion of biomass and waste plastics. ReaxFF molecular dynamic simulations are performed to study the supercritical water co-gasification mechanism of lignin and LDPE in the present study. The co-gasification process, the impacts of lignin content and temperature on the co-gasification of lignin and LDPE are analyzed. In addition, the nature of interaction mechanism between H2O and lignin, H2O and phenols in the co-gasification process are studied. The results showed that the primary products are CO and H2, and the proportion of latter is higher than that of former. The first step of the supercritical water co-gasification of lignin and LDPE is the cracking of lignin and LDPE, C5-C10 products and waxes are formed via the cracking of the & beta;-O-4 bonds and the C-C bonds, respectively. The formation of CO and H2 is facilitated by the increase of the feedstock proportion in the reaction system. Hydrogen bond formed between lignin and H2O improves the pyrolysis of lignin. This study provides a viable and green route to convert the biomass and waste plastics to syngas.

引用

页数：9

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