Exploring reaction mechanisms and kinetics of cellulose combustion via ReaxFF molecular dynamics simulations
Yuqi Feng, Huali Hao, Cheuk Lun Chow, Denvid Lau
Topics & Concepts
ReaxFFCelluloseCombustionChemistryRadicalChemical kineticsKineticsElementary reactionMolecular dynamicsCarbon monoxideChemical engineeringOrganic chemistryComputational chemistryCatalysisEngineeringInteratomic potentialPhysicsQuantum mechanicsFlame retardant materials and propertiesFire dynamics and safety researchThermochemical Biomass Conversion Processes