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| Quantum Chemical Calculation of Molecular Size and Distribution Characteristics of Pyrolysis Oil from Bamboo Kraft Lignin |
| Received:April 11, 2022 |
| DOI：10.11980/j.issn.0254-508X.2022.08.010 |
| Key Words:black liquor lignin catalytic pyrolysis pyrolysis oil quantum chemical calculation |
| Fund Project:国家重点研发计划（2017YFB0307900）；国家自然科学基金（22078061）；福建省科技厅指导项目（2018H0006）；生物基材料与绿色造纸国家重点实验室（齐鲁工业大学）开放基金项目（KF201922）。 |
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| Abstract:Black liquor lignin mainly exists in the form of solid residues in the biomass pulping process， is a potential feedstock for the production of high-value chemicals. In this study， heteronuclear single quantum coherence nuclear magnetic resonance （HSQC-NMR） was used to characterize the lignin and pyrolysis heavy oil of bamboo kraft black liquor， and the molecular size of the pyrolysis oil fractions of black liquor lignin at high temperature of 600℃ was investigated by quantum chemical calculations. The results showed that the lignin of bamboo kraft black liquor mainly consisted of G-type， S-type and H-type lignin units， and the main components of pyrolysis oil were phenols， ketones， alcohols and ethers. The y-dimension and kinetic diameters of small molecules of pyrolysis oil were mainly concentrated in the region of 6.5~8.4 Å. According to quantum chemical calculations， molecular sieve catalysts with pore sizes in the range of 6.5~8.4 Å could be used for lignin-catalyzed cracking to prepare high-quality liquid fuels. |
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