Elucidating multiple-scale reaction behaviors of phenolic resin pyrolysis via TG-FTIR and ReaxFF molecular dynamics simulations
Fangjuan Zheng, Zhiyi Ren, Bin Xu, Kun Wan, Jiangtao Cai, Jundong Yang, Tao Zhang, Peng Wang, Bo Niu, Yayun Zhang, Donghui Long
Topics & Concepts
ReaxFFPyrolysisNucleationActivation energyMaterials scienceFourier transform infrared spectroscopyMolecular dynamicsChemical engineeringThermal decompositionChemistryOrganic chemistryComputational chemistryInteratomic potentialEngineeringThermal and Kinetic AnalysisThermochemical Biomass Conversion ProcessesEnergetic Materials and Combustion