Thermal pyrolysis behavior and mechanisms of kraft lignin using methane, H2, and H2O as reactive medium: A ReaxFF molecular dynamics simulation
Zeng Liang, Kejiang Li, Chunhe Jiang, Weiming Zhan, Yushan Bu, Jianliang Zhang, Alberto N. Conejo
Topics & Concepts
ReaxFFMolecular dynamicsLigninPyrolysisMethaneChemistryChemical engineeringOrganic chemistryMaterials scienceComputational chemistryInteratomic potentialEngineeringLignin and Wood ChemistryThermochemical Biomass Conversion ProcessesBiochemical and biochemical processes