Exploring depolymerization mechanism and complex reaction networks of aromatic structures in chemical looping combustion via ReaxFF MD simulations
Liangliang Meng, Ying Zhu, Meilin Zhu, Ge Wu, Wenqian Guo, Chang Geng, Na Li, Rou Feng, Hui Zhang, Qingjie Guo, Hongcun Bai
Topics & Concepts
ReaxFFChemical looping combustionChemistryDepolymerizationMoleculeCombustionReaction mechanismMolecular dynamicsChemical reactionAromaticityChemical engineeringPhotochemistryComputational chemistryOrganic chemistryCatalysisEngineeringHydrogen bondChemical Looping and Thermochemical ProcessesThermochemical Biomass Conversion ProcessesThermal and Kinetic Analysis