低阶煤转化机理及计算化学方法在探究中的应用

The conversion mechanism of low-rank coal and the application of computational chemistry methods in exploration

褐煤等储量丰富的低阶煤可以通过热解、气化、液化等低阶煤提质转化技术来制备高附加值化学品和优质能源。计算化学方法在低阶煤转化技术的机理探究及工艺优化方面至关重要。对低阶煤转化机理的研究现状进行归纳,综述了计算化学如分子动力学模拟和密度泛函理论在低阶煤转化机理研究中的应用,并提出了计算化学方法在低阶煤转化机理探究中可行的优化方向。

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.