IDEAS home Printed from https://ideas.repec.org/a/eee/energy/v278y2023ipas036054422301294x.html
   My bibliography  Save this article

Study on the mechanisms of hydrogen production from alkali lignin gasification in supercritical water by ReaxFF molecular dynamics simulation

Author

Listed:
  • Chen, Jingwei
  • Wang, Chenxi
  • Shang, Wenxue
  • Bai, Yu
  • Wu, Xiaomin

Abstract

Lignin is a major polymer in the black liquor of paper mill and one of the most important components of biomass. Supercritical water gasification (SCWG) technology, which is an efficient and clean method for waste lignin treatment, has a good application prospect. To improve the conversion efficiency of lignin, it is necessary to reveal the detail mechanisms of lignin gasification in supercritical water (SCW). Based on the actual molecular structure of lignin, a model of complex lignin was constructed by using Materials Studio (MS). The effects of different reaction parameters on gasification results were analyzed with the reactive force field molecular dynamics method (ReaxFF MD). The simulation results show that higher reaction temperature and lower reactant concentration lead to higher efficiency of lignin gasification in SCW, and lignin has the highest gasification efficiency at 3500 K and 15 wt%. Additionally, the decomposition pathway of lignin and the generation paths of CO2, H2 were clarified. This work will provide theoretical guidance for further research to improve the SCWG efficiency of lignin.

Suggested Citation

  • 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).
    • Handle: RePEc:eee:energy:v:278:y:2023:i:pa:s036054422301294x
    DOI: 10.1016/j.energy.2023.127900
    as

    Download full text from publisher

    File URL: http://www.sciencedirect.com/science/article/pii/S036054422301294X
    Download Restriction: Full text for ScienceDirect subscribers only
    File URL: https://libkey.io/10.1016/j.energy.2023.127900?utm_source=ideas
    LibKey link: if access is restricted and if your library uses this service, LibKey will redirect you to where you can use your library subscription to access this item
    ---><---

    As the access to this document is restricted, you may want to search for a different version of it.

    References listed on IDEAS

    as
    1. Srirangan, Kajan & Akawi, Lamees & Moo-Young, Murray & Chou, C. Perry, 2012. "Towards sustainable production of clean energy carriers from biomass resources," Applied Energy, Elsevier, vol. 100(C), pages 172-186.
    2. Yan, Mi & Liu, Yu & Song, Yucai & Xu, Aiming & Zhu, Gaojun & Jiang, Jiahao & Hantoko, Dwi, 2022. "Comprehensive experimental study on energy conversion of household kitchen waste via integrated hydrothermal carbonization and supercritical water gasification," Energy, Elsevier, vol. 242(C).
    3. 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.
    4. Atsonios, Konstantinos & Kougioumtzis, Michael-Alexander & D. Panopoulos, Kyriakos & Kakaras, Emmanuel, 2015. "Alternative thermochemical routes for aviation biofuels via alcohols synthesis: Process modeling, techno-economic assessment and comparison," Applied Energy, Elsevier, vol. 138(C), pages 346-366.
    5. Huo, Erguang & Duan, Dengle & Lei, Hanwu & Liu, Chao & Zhang, Yayun & Wu, Jie & Zhao, Yunfeng & Huang, Zhiyang & Qian, Moriko & Zhang, Qingfa & Lin, Xiaona & Wang, Chenxi & Mateo, Wendy & Villota, Elm, 2020. "Phenols production form Douglas fir catalytic pyrolysis with MgO and biomass-derived activated carbon catalysts," Energy, Elsevier, vol. 199(C).
    Full references (including those not matched with items on IDEAS)

    Citations

    Citations are extracted by the CitEc Project, subscribe to its RSS feed for this item.
    as


    Cited by:

    1. Zhigang Liu & Liang Wu & Yue Qiu & Fan Liu & Lei Yi & Bin Chen, 2023. "Molecular Dynamics Investigation of the Gasification and Hydrogen Production Mechanism of Phenol in Supercritical Water," Sustainability, MDPI, vol. 15(17), pages 1-10, August.

    Most related items

    These are the items that most often cite the same works as this one and are cited by the same works as this one.
    1. Zhang, Xuesong & Lei, Hanwu & Zhu, Lei & Qian, Moriko & Zhu, Xiaolu & Wu, Joan & Chen, Shulin, 2016. "Enhancement of jet fuel range alkanes from co-feeding of lignocellulosic biomass with plastics via tandem catalytic conversions," Applied Energy, Elsevier, vol. 173(C), pages 418-430.
    2. Weiming Zhan & Kejiang Li & Rita Khanna & Yuri Konyukhov & Zeng Liang & Yushan Bu & Zhen Sun & Chunhe Jiang & Jianliang Zhang, 2024. "The Catalytic Effect of Pt on Lignin Pyrolysis: A Reactive Molecular Dynamics Study," Sustainability, MDPI, vol. 16(8), pages 1-14, April.
    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. Bauer, Fredric & Hulteberg, Christian, 2014. "Isobutanol from glycerine – A techno-economic evaluation of a new biofuel production process," Applied Energy, Elsevier, vol. 122(C), pages 261-268.
    5. López-González, D. & Puig-Gamero, M. & Acién, F.G. & García-Cuadra, F. & Valverde, J.L. & Sanchez-Silva, L., 2015. "Energetic, economic and environmental assessment of the pyrolysis and combustion of microalgae and their oils," Renewable and Sustainable Energy Reviews, Elsevier, vol. 51(C), pages 1752-1770.
    6. Neves, Renato Cruz & Klein, Bruno Colling & da Silva, Ricardo Justino & Rezende, Mylene Cristina Alves Ferreira & Funke, Axel & Olivarez-Gómez, Edgardo & Bonomi, Antonio & Maciel-Filho, Rubens, 2020. "A vision on biomass-to-liquids (BTL) thermochemical routes in integrated sugarcane biorefineries for biojet fuel production," Renewable and Sustainable Energy Reviews, Elsevier, vol. 119(C).
    7. Seckin, Candeniz & Bayulken, Ahmet R., 2013. "Extended Exergy Accounting (EEA) analysis of municipal wastewater treatment – Determination of environmental remediation cost for municipal wastewater," Applied Energy, Elsevier, vol. 110(C), pages 55-64.
    8. Arodudu, Oludunsin Tunrayo & Helming, Katharina & Voinov, Alexey & Wiggering, Hubert, 2017. "Integrating agronomic factors into energy efficiency assessment of agro-bioenergy production – A case study of ethanol and biogas production from maize feedstock," Applied Energy, Elsevier, vol. 198(C), pages 426-439.
    9. Arshad, Muhammad & Ahmed, Sibtain, 2016. "Cogeneration through bagasse: A renewable strategy to meet the future energy needs," Renewable and Sustainable Energy Reviews, Elsevier, vol. 54(C), pages 732-737.
    10. Morenike Ajike Peters & Carine Tondo Alves & Jude Azubuike Onwudili, 2023. "A Review of Current and Emerging Production Technologies for Biomass-Derived Sustainable Aviation Fuels," Energies, MDPI, vol. 16(16), pages 1-40, August.
    11. Bagnato, Giuseppe & Boulet, Florent & Sanna, Aimaro, 2019. "Effect of Li-LSX zeolite, NiCe/Al2O3 and NiCe/ZrO2 on the production of drop-in bio-fuels by pyrolysis and hydrotreating of Nannochloropsis and isochrysis microalgae," Energy, Elsevier, vol. 179(C), pages 199-213.
    12. Varrone, C. & Liberatore, R. & Crescenzi, T. & Izzo, G. & Wang, A., 2013. "The valorization of glycerol: Economic assessment of an innovative process for the bioconversion of crude glycerol into ethanol and hydrogen," Applied Energy, Elsevier, vol. 105(C), pages 349-357.
    13. Kim, Young-Doo & Yang, Chang-Won & Kim, Beom-Jong & Moon, Ji-Hong & Jeong, Jae-Yong & Jeong, Soo-Hwa & Lee, See-Hoon & Kim, Jae-Ho & Seo, Myung-Won & Lee, Sang-Bong & Kim, Jae-Kon & Lee, Uen-Do, 2016. "Fischer–tropsch diesel production and evaluation as alternative automotive fuel in pilot-scale integrated biomass-to-liquid process," Applied Energy, Elsevier, vol. 180(C), pages 301-312.
    14. 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).
    15. Anser, Muhammad Khalid & Yousaf, Zahid & Zaman, Khalid & Nassani, Abdelmohsen A. & Alotaibi, Saad M. & Jambari, Hanifah & Khan, Aqeel & Kabbani, Ahmad, 2020. "Determination of resource curse hypothesis in mediation of financial development and clean energy sources: Go-for-green resource policies," Resources Policy, Elsevier, vol. 66(C).
    16. Arkadiusz T. Borowiec, 2023. "Modeling Activities Related to Improving Energy Efficiency in the Public Procurement Process in Poland," Energies, MDPI, vol. 16(6), pages 1-12, March.
    17. Taylor, Benjamin & Xiao, Ning & Sikorski, Janusz & Yong, Minloon & Harris, Tom & Helme, Tim & Smallbone, Andrew & Bhave, Amit & Kraft, Markus, 2013. "Techno-economic assessment of carbon-negative algal biodiesel for transport solutions," Applied Energy, Elsevier, vol. 106(C), pages 262-274.
    18. Klein, Bruno Colling & Chagas, Mateus Ferreira & Junqueira, Tassia Lopes & Rezende, Mylene Cristina Alves Ferreira & Cardoso, Terezinha de Fátima & Cavalett, Otavio & Bonomi, Antonio, 2018. "Techno-economic and environmental assessment of renewable jet fuel production in integrated Brazilian sugarcane biorefineries," Applied Energy, Elsevier, vol. 209(C), pages 290-305.
    19. Wieczorek, Nils & Kucuker, Mehmet Ali & Kuchta, Kerstin, 2014. "Fermentative hydrogen and methane production from microalgal biomass (Chlorella vulgaris) in a two-stage combined process," Applied Energy, Elsevier, vol. 132(C), pages 108-117.
    20. Njakou Djomo, S. & El Kasmioui, O. & De Groote, T. & Broeckx, L.S. & Verlinden, M.S. & Berhongaray, G. & Fichot, R. & Zona, D. & Dillen, S.Y. & King, J.S. & Janssens, I.A. & Ceulemans, R., 2013. "Energy and climate benefits of bioelectricity from low-input short rotation woody crops on agricultural land over a two-year rotation," Applied Energy, Elsevier, vol. 111(C), pages 862-870.

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:eee:energy:v:278:y:2023:i:pa:s036054422301294x. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    If CitEc recognized a bibliographic reference but did not link an item in RePEc to it, you can help with this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Catherine Liu (email available below). General contact details of provider: http://www.journals.elsevier.com/energy .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.