The conversion mechanism of low-rank coal and the application of computational chemistry methods in exploration
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.
low-rank coalimprove qualitycomputational chemistryreactive force field molecular dynamics simulationdensity functional theory
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