Abstract：Through low-rank coal upgrading and transformation technologies such as pyrolysis, gasification, and liquefaction, abundant low-rank coal such as lignite can be used to prepare high value-added chemical products and high-quality energy. Computational chemistry methods plays an important role in exploring the mechanism and optimizing the process of low-rank coal conversion technology. The current research status about the mechanism of low-rank coal upgrading and transformation were summarized. And the application of computational chemistry such as molecular dynamics simulation and density functional theory calculation in the study of low-rank coal transformation mechanism were reviewed. Feasible optimization directions of computational chemistry methods in exploring the mechanism of low-rank coal transformation were proposed.
白蛟宣，鲁 婷，李光跃. 低阶煤转化机理及计算化学方法在探究中的应用[J]. 煤炭与化工, 2024, 47(2): 143-148，156..
Bai Jiaoxuan, Lu Ting, Li Guangyue. The conversion mechanism of low-rank coal and the application of computational chemistry methods in exploration. CCI, 2024, 47(2): 143-148，156..
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