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Effect of temperature on the interactions between cellulose and lignin via molecular dynamics simulations

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Abstract

Heating is essential in various biomass pre-treatments and thermal conversion processes. It is of practical significance to study the characteristics of cellulose-lignin and lignin-lignin interactions at different temperatures to explore the essence of biomass component separation and further optimize the pre-treatment and utilization processes. Molecular dynamics (MD) simulations were conducted for the cellulose-lignin complex at three different temperatures. Relationships between the temperatures and the distinct interaction characters were investigated during the dynamics processes, including the distribution of lignin molecules on the cellulose surface, lignin self-aggregations, and solvation properties of different cellulose surfaces. The simulations indicate that the lignin-cellulose interactions at different temperatures are mainly influenced by two factors, i.e. the degree of the cellulose surface solvation and that of lignin self-aggregation. The current work contributes to clarifying the essence of heating on biomass compositions and may inspire more cost-effective separation technologies.

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Acknowledgments

The authors wish to acknowledge the financial supports from National Natural Science Foundation of China (51922040, 51821004, 62175063), the Fundamental Research Funds for the Central Universities (2020DF01, 2021MS026) and the China Postdoctoral Science Foundation (2020M680482, 2021T140202).

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Authors and Affiliations

  1. National Engineering Research Center of New Energy Power Generation, North China Electric Power University, Beijing, 102206, People’s Republic of China

    Bing Zhang, Bin Hu, Li Zhao & Qiang Lu

  2. State Key Laboratory of Alternate Electrical Power System With Renewable Energy Sources, North China Electric Power University, Beijing, 102206, People’s Republic of China

    Bing Zhang, Bin Hu, Li Zhao & Qiang Lu

  3. School of New Energy, North China Electric Power University, Beijing, 102206, People’s Republic of China

    Bing Zhang, Jie-qin Yang, Ying Liu, Bin Hu, Yang Yang, Li Zhao & Qiang Lu

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  1. Bing Zhang
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  2. Jie-qin Yang
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Zhang, B., Yang, Jq., Liu, Y. et al. Effect of temperature on the interactions between cellulose and lignin via molecular dynamics simulations. Cellulose 29, 6565–6578 (2022). https://doi.org/10.1007/s10570-022-04684-6

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