Interaction mechanisms of coal macerals during pyrolysis: Insights from TG and Py-GC/MS experiments combined with ReaxFF MD simulations
Yufan Wei, Ying Wu, Zhenyi Du, Xin Zhang, Jun Xu, Kai Xu, L. Jiang, Zhichao Wang, Sheng Su, Song Hu, Jun Xiang
Topics & Concepts
ReaxFFCoalChemistryMaceralPyrolysisGas chromatography–mass spectrometryChemical engineeringMolecular dynamicsChromatographyComputational chemistryOrganic chemistryMass spectrometryEngineeringInteratomic potentialThermochemical Biomass Conversion ProcessesCoal Properties and UtilizationPetroleum Processing and Analysis