Mechanism insights into hardwood lignin pyrolysis via ReaxFF molecular dynamics simulations
Zhiwei Liu, Xiaoke Ku, Zishuo Wang
Topics & Concepts
ReaxFFLigninMolecular dynamicsHardwoodMechanism (biology)PyrolysisChemistryComputational chemistryMaterials scienceBiochemical engineeringChemical physicsOrganic chemistryEngineeringEcologyPhysicsBiologyQuantum mechanicsInteratomic potentialLignin and Wood ChemistryThermochemical Biomass Conversion ProcessesPetroleum Processing and Analysis