Revealing the nitrogen migration mechanism during pyrolysis and steam gasification of biomass: A combined ReaxFF MD and DFT study
Xianyao Yan, Chenyu Duan, Rongyue Sun, Xinhui Ji, Yiran Zhang, Huaqiang Chu
Topics & Concepts
ReaxFFPyrolysisNitrogenBiomass (ecology)Chemical engineeringChemistryMaterials scienceMolecular dynamicsComputational chemistryOrganic chemistryAgronomyEngineeringBiologyInteratomic potentialThermochemical Biomass Conversion ProcessesThermal and Kinetic AnalysisHeat transfer and supercritical fluids