Unraveling pyrolysis mechanisms of lignin dimer model compounds: Neural network-based molecular dynamics simulation investigations
Zhe Shang, Hui Li
Topics & Concepts
ReaxFFLigninMolecular dynamicsPyrolysisComputational chemistryChemistryForce field (fiction)DimerMaterials scienceOrganic chemistryComputer scienceArtificial intelligenceInteratomic potentialLignin and Wood ChemistryThermochemical Biomass Conversion ProcessesSubcritical and Supercritical Water Processes