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

Mengna Bai; Erguang Huo; Yanyan Sun; Shukun Wang; Yunfeng Zhao; Qingfa Zhang; Chenxi Wang; Rongge Zou; Moriko Qian; Hanwu Lei

doi:10.1016/j.fuproc.2023.107877

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

Mengna Bai, Erguang Huo, Yanyan Sun, Shukun Wang, Yunfeng Zhao, Qingfa Zhang, Chenxi Wang, Rongge Zou, Moriko Qian, Hanwu Lei

Research output: Contribution to journal › Article › peer-review

11 Scopus citations

Abstract

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 β–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.

Original language	English
Article number	107877
Journal	Fuel Processing Technology
Volume	250
DOIs	https://doi.org/10.1016/j.fuproc.2023.107877
State	Published - Nov 2023
Externally published	Yes

Funding

This work is supported by the National Natural Science Foundation of China (No. 52106023 ), Science and Technology Planning Project of Suzhou (No. SNG2021032 ), Natural Science Foundation of Jiangsu Province (No. BK20210859 ), Natural Science Foundation of Higher Education of Jiangsu Province (No. 21KJB470010 and 21KJB150033 ).

Keywords

Co-gasification
Hydrogen bond
Lignin
Low density polyethylene
Supercritical water

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1016/j.fuproc.2023.107877

Cite this

Bai, M., Huo, E., Sun, Y., Wang, S., Zhao, Y., Zhang, Q., Wang, C., Zou, R., Qian, M., & Lei, H. (2023). Supercritical water co-gasification mechanism of lignin and low density polyethylene into syngas: ReaxFF molecular dynamic simulation and density functional theory calculation study. Fuel Processing Technology, 250, Article 107877. https://doi.org/10.1016/j.fuproc.2023.107877

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

abstract = "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 β–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.",

keywords = "Co-gasification, Hydrogen bond, Lignin, Low density polyethylene, Supercritical water",

author = "Mengna Bai and Erguang Huo and Yanyan Sun and Shukun Wang and Yunfeng Zhao and Qingfa Zhang and Chenxi Wang and Rongge Zou and Moriko Qian and Hanwu Lei",

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year = "2023",

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doi = "10.1016/j.fuproc.2023.107877",

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T2 - ReaxFF molecular dynamic simulation and density functional theory calculation study

AU - Bai, Mengna

AU - Huo, Erguang

AU - Sun, Yanyan

AU - Wang, Shukun

AU - Zhao, Yunfeng

AU - Zhang, Qingfa

AU - Wang, Chenxi

AU - Zou, Rongge

AU - Qian, Moriko

AU - Lei, Hanwu

PY - 2023/11

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N2 - 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 β–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.

AB - 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 β–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.

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KW - Hydrogen bond

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

Abstract

Funding

Keywords

UN SDGs

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