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Understanding lignin gasification in supercritical water using reactive molecular dynamics simulations

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  • Liu, Xiangyang
  • Wang, Tao
  • Chu, Jianchun
  • He, Maogang
  • Li, Qibin
  • Zhang, Ying

Abstract

Understanding the micro-mechanism of lignin gasification in supercritical water is meaningful for improving the energy conversion efficiency of biomass. In this work, the molecular model of guaiacyl dimer lignin with γ-O-4 linkages is built and the gasification processes of it in supercritical water at 9 different temperatures between 2000 K and 6000 K are studied by ReaxFF molecular dynamics simulations for the first time. The cleavage mechanism of γ-O-4 lignin and the generation pathways of gases were analyzed. During the gasification process of γ-O-4 lignin, H2 and CO are abundantly generated, while supercritical water contributes the most H and O molecules for them. Temperature are found to play important role in the products and rate of the cleavage of lignin.

Suggested Citation

  • Liu, Xiangyang & Wang, Tao & Chu, Jianchun & He, Maogang & Li, Qibin & Zhang, Ying, 2020. "Understanding lignin gasification in supercritical water using reactive molecular dynamics simulations," Renewable Energy, Elsevier, vol. 161(C), pages 858-866.
    • Handle: RePEc:eee:renene:v:161:y:2020:i:c:p:858-866
    DOI: 10.1016/j.renene.2020.06.022
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    References listed on IDEAS

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    1. Qian, Qian & Luo, Zhongyang & Sun, Haoran & Wei, Qi & Shi, Jingkang & Li, Longfei & Wang, Kaige & Zhou, Jinsong, 2024. "Process evaluation of simulated novel cellulosic ethanol biorefineries coupled with lignin thermochemical conversion," Renewable Energy, Elsevier, vol. 231(C).
    2. Pang, Yunhui & Zhu, Xiaoli & Li, Ning & Wang, Zhenbo, 2023. "Investigation on reaction mechanism for CO2 gasification of softwood lignin by ReaxFF MD method," Energy, Elsevier, vol. 267(C).
    3. Matteo Borella & Alessandro A. Casazza & Gabriella Garbarino & Paola Riani & Guido Busca, 2022. "A Study of the Pyrolysis Products of Kraft Lignin," Energies, MDPI, vol. 15(3), pages 1-15, January.
    4. Pang, Yunhui & Zhu, Xiaoli & Li, Ning & Wang, Haigang & Li, Yuehuan & Liu, Yibo & Wang, Zhenbo, 2022. "Microscopic reaction mechanism for CO2 gasification of cellulose based on reactive force field molecular dynamics simulations," Renewable Energy, Elsevier, vol. 200(C), pages 334-343.
    5. Zhang, Yun & Zhang, Chuanbiao & Li, Wenjuan & Xiao, Qiuping & Jiao, Fengyuan & Xu, Sen & Lan, Yanhua & Fu, Yizheng & Shu, Chi-Min & Cao, Weiguo, 2023. "Reaction mechanism of stearic acid pyrolysis via reactive molecular dynamics simulation and TG-IR technology," Renewable Energy, Elsevier, vol. 217(C).
    6. Shenyao Yang & Zhilin Qi & Jie Tian & Mingda Dong & Wei Zhang & Wende Yan, 2024. "Composition and Injection Rate Co-Optimization Method of Supercritical Multicomponent Thermal Fluid Used for Offshore Heavy Oil Thermal Recovery," Energies, MDPI, vol. 17(21), pages 1-13, October.
    7. Yu, Wei & Liu, Chao & Tan, Luxi & Li, Qibin & Xin, Liyong & Wang, Shukun, 2023. "Thermal stability and thermal decomposition mechanism of octamethyltrisiloxane (MDM): Combined experiment, ReaxFF-MD and DFT study," Energy, Elsevier, vol. 284(C).
    8. Yang, Yu & Kai, Reo & Watanabe, Hiroaki, 2025. "Reaction mechanisms and hydrogen production in the thermal decomposition of simple carboxylic acids in O2/H2O environments," Renewable Energy, Elsevier, vol. 240(C).
    9. Chen, Jingwei & Wang, Chenxi & Shang, Wenxue & Bai, Yu & Wu, Xiaomin, 2023. "Study on the mechanisms of hydrogen production from alkali lignin gasification in supercritical water by ReaxFF molecular dynamics simulation," Energy, Elsevier, vol. 278(PA).
    10. Qi, Xingang & Li, Xujun & Huang, Yong & Guo, Shenghui & Chen, Yunan & Jin, Hui & Guo, Liejin, 2024. "Combining experiment and theory to study the mechanism of lignin supercritical water gasification," Renewable Energy, Elsevier, vol. 230(C).

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