Gasification of α-O-4 linkage lignin dimer in supercritical water into hydrogen and carbon monoxide: Reactive molecular dynamic simulation study

Zhiheng Song; Mengna Bai; Zheng Yang; Hanwu Lei; Moriko Qian; Yunfeng Zhao; Rongge Zou; Chenxi Wang; Erguang Huo

doi:10.1016/j.fuel.2022.125387

Gasification of α-O-4 linkage lignin dimer in supercritical water into hydrogen and carbon monoxide: Reactive molecular dynamic simulation study

Zhiheng Song, Mengna Bai, Zheng Yang, Hanwu Lei, Moriko Qian, Yunfeng Zhao, Rongge Zou, Chenxi Wang, Erguang Huo

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

19 Scopus citations

Abstract

Gasification of lignin in supercritical water is an efficient and clean way to convert biomass to high value-added fuel. The gasification mechanism of α-O-4 linkage lignin dimer in supercritical water is investigated by using ReaxFF reactive molecular dynamic simulation in this study. The gasification process of α-O-4 linkage lignin dimer, the effects of temperature and α-O-4 linkage lignin dimer/H₂O ratio on the gasification of α-O-4 linkage lignin dimer are investigated. The results indicated that the major products of α-O-4 linkage lignin dimer are H₂ and CO, and the yield of former is higher than that of latter. The first stage of the gasification process of α-O-4 chain lignin dimers under supercritical water conditions is the pyrolysis of α-O-4 chain lignin dimers, in which the α-O-4 bonds are broken to generate corresponding C5-C10 products. The conversion of C5-C10 and other C1-C4 products to H₂ and CO is promoted by the H₂O molecules. This work could provide an environmentally friendly, efficient and viable way for the conversion of lignin into high value-added fuel and relieve the stress of energy shortages and environmental pollution.

Original language	English
Article number	125387
Journal	Fuel
Volume	329
DOIs	https://doi.org/10.1016/j.fuel.2022.125387
State	Published - Dec 1 2022
Externally published	Yes

Funding

This work is supported by the Science and Technology Planning Project of Suzhou (No. SNG2021032 ), Jiangsu Province College Students Innovation and Entrepreneurship Training Program Funding Project (No. 202110332066Y ), National Natural Science Foundation of China (No. 52106023), Natural Science Foundation of Jiangsu Province (No. BK20210859 ), the Agriculture and Food Research Initiative Competitive Grant no. 2016-67021-24533 and 2018-67009-27904 from the National Institute of Food and Agriculture , United States Department of Agriculture.

Keywords

Gasification
Lignin
Reactive molecular dynamic
Supercritical water

UN SDGs

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

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10.1016/j.fuel.2022.125387

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title = "Gasification of α-O-4 linkage lignin dimer in supercritical water into hydrogen and carbon monoxide: Reactive molecular dynamic simulation study",

abstract = "Gasification of lignin in supercritical water is an efficient and clean way to convert biomass to high value-added fuel. The gasification mechanism of α-O-4 linkage lignin dimer in supercritical water is investigated by using ReaxFF reactive molecular dynamic simulation in this study. The gasification process of α-O-4 linkage lignin dimer, the effects of temperature and α-O-4 linkage lignin dimer/H2O ratio on the gasification of α-O-4 linkage lignin dimer are investigated. The results indicated that the major products of α-O-4 linkage lignin dimer are H2 and CO, and the yield of former is higher than that of latter. The first stage of the gasification process of α-O-4 chain lignin dimers under supercritical water conditions is the pyrolysis of α-O-4 chain lignin dimers, in which the α-O-4 bonds are broken to generate corresponding C5-C10 products. The conversion of C5-C10 and other C1-C4 products to H2 and CO is promoted by the H2O molecules. This work could provide an environmentally friendly, efficient and viable way for the conversion of lignin into high value-added fuel and relieve the stress of energy shortages and environmental pollution.",

keywords = "Gasification, Lignin, Reactive molecular dynamic, Supercritical water",

author = "Zhiheng Song and Mengna Bai and Zheng Yang and Hanwu Lei and Moriko Qian and Yunfeng Zhao and Rongge Zou and Chenxi Wang and Erguang Huo",

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year = "2022",

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doi = "10.1016/j.fuel.2022.125387",

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TY - JOUR

T1 - Gasification of α-O-4 linkage lignin dimer in supercritical water into hydrogen and carbon monoxide

T2 - Reactive molecular dynamic simulation study

AU - Song, Zhiheng

AU - Bai, Mengna

AU - Yang, Zheng

AU - Lei, Hanwu

AU - Qian, Moriko

AU - Zhao, Yunfeng

AU - Zou, Rongge

AU - Wang, Chenxi

AU - Huo, Erguang

PY - 2022/12/1

Y1 - 2022/12/1

N2 - Gasification of lignin in supercritical water is an efficient and clean way to convert biomass to high value-added fuel. The gasification mechanism of α-O-4 linkage lignin dimer in supercritical water is investigated by using ReaxFF reactive molecular dynamic simulation in this study. The gasification process of α-O-4 linkage lignin dimer, the effects of temperature and α-O-4 linkage lignin dimer/H2O ratio on the gasification of α-O-4 linkage lignin dimer are investigated. The results indicated that the major products of α-O-4 linkage lignin dimer are H2 and CO, and the yield of former is higher than that of latter. The first stage of the gasification process of α-O-4 chain lignin dimers under supercritical water conditions is the pyrolysis of α-O-4 chain lignin dimers, in which the α-O-4 bonds are broken to generate corresponding C5-C10 products. The conversion of C5-C10 and other C1-C4 products to H2 and CO is promoted by the H2O molecules. This work could provide an environmentally friendly, efficient and viable way for the conversion of lignin into high value-added fuel and relieve the stress of energy shortages and environmental pollution.

AB - Gasification of lignin in supercritical water is an efficient and clean way to convert biomass to high value-added fuel. The gasification mechanism of α-O-4 linkage lignin dimer in supercritical water is investigated by using ReaxFF reactive molecular dynamic simulation in this study. The gasification process of α-O-4 linkage lignin dimer, the effects of temperature and α-O-4 linkage lignin dimer/H2O ratio on the gasification of α-O-4 linkage lignin dimer are investigated. The results indicated that the major products of α-O-4 linkage lignin dimer are H2 and CO, and the yield of former is higher than that of latter. The first stage of the gasification process of α-O-4 chain lignin dimers under supercritical water conditions is the pyrolysis of α-O-4 chain lignin dimers, in which the α-O-4 bonds are broken to generate corresponding C5-C10 products. The conversion of C5-C10 and other C1-C4 products to H2 and CO is promoted by the H2O molecules. This work could provide an environmentally friendly, efficient and viable way for the conversion of lignin into high value-added fuel and relieve the stress of energy shortages and environmental pollution.

KW - Gasification

KW - Lignin

KW - Reactive molecular dynamic

KW - Supercritical water

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Gasification of α-O-4 linkage lignin dimer in supercritical water into hydrogen and carbon monoxide: Reactive molecular dynamic simulation study

Abstract

Funding

Keywords

UN SDGs

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