Microscopic pyrolysis mechanism of tert-butyl hydroperoxide via ReaxFF molecular dynamics
Xin Zhang, Xianghui Shi, Yong Pan, Juncheng Jiang
Topics & Concepts
ReaxFFChemistryPyrolysisRadicalHydrogen atom abstractionFormaldehydeMolecular dynamicsPhotochemistryPetrochemicalActivation energyMethanolPropeneOrganic chemistryComputational chemistryCatalysisInteratomic potentialCombustion and Detonation ProcessesThermal and Kinetic AnalysisEnergetic Materials and Combustion