Effect of Fe and its oxides on steam gasification mechanism of lignin using ReaxFF molecular dynamics simulations
Weiming Zhan, Daosheng Peng, Kejiang Li, Zeng Liang, Yushan Bu, Zhen Sun, Chunhe Jiang, Jianliang Zhang
Topics & Concepts
ReaxFFLigninSupercritical fluidChemical engineeringCatalysisChemistryMolecular dynamicsMaterials scienceOrganic chemistryComputational chemistryEngineeringInteratomic potentialSubcritical and Supercritical Water ProcessesThermochemical Biomass Conversion ProcessesHeat transfer and supercritical fluids