Pyrolysis behaviors of di-tert-butyl peroxide in gas and liquid phases: A ReaxFF molecular dynamics simulation
Xianghui Shi, Yong Pan, Ziyi Gong, Xin Zhang, Huanting Zhu
Topics & Concepts
ReaxFFChemistryPeroxidePyrolysisAcetoneEtherRadicalMolecular dynamicsOrganic chemistryPhotochemistryComputational chemistryInteratomic potentialThermal and Kinetic AnalysisCombustion and Detonation ProcessesFire dynamics and safety research