Molecular dynamics simulations and experimental study on deconvolution of volatile–char interaction in coal pyrolysis: Insight into the role of O-containing compound species
Meng Ma, Yonghui Bai, Juntao Wei, Xudong Song, Peng Lv, Jiaofei Wang, Weiguang Su, Guanghua Lu, Guangsuo Yu
Topics & Concepts
ReaxFFCharChemistryPyrolysisMolecular dynamicsAdsorptionInteraction energyCarbon fibersComputational chemistryPhenolCoalChemical engineeringChemical physicsPhysical chemistryOrganic chemistryMoleculeMaterials scienceComposite numberComposite materialEngineeringInteratomic potentialThermochemical Biomass Conversion ProcessesHeat transfer and supercritical fluidsAdvanced Combustion Engine Technologies