低阶煤转化机理及计算化学方法在探究中的应用

doi:10.19286/j.cnki.cci.2024.02.032

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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.

Key words： low-rank coal improve quality computational chemistry reactive force field molecular dynamics simulation density functional theory

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	Bai Jiaoxuan
	Lu Ting
	Li Guangyue

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Bai Jiaoxuan,Lu Ting,Li Guangyue. The conversion mechanism of low-rank coal and the application of computational chemistry methods in exploration[J]. CCI, 2024, 47(2): 143-148，156..

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http://www.mtyhg.com.cn/EN/10.19286/j.cnki.cci.2024.02.032 OR http://www.mtyhg.com.cn/EN/Y2024/V47/I2/143

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