A ReaxFF-based molecular dynamics study of the pyrolysis mechanism of hexamethyldisiloxane
Si Chen, Chao Liu, Qibin Li, Yu Liu, Liyong Xin, Wei Yu
Topics & Concepts
ReaxFFHexamethyldisiloxaneChemistryPyrolysisExothermic reactionThermal decompositionReaction mechanismSiloxaneDecompositionDensity functional theoryComputational chemistryMolecular dynamicsPhysical chemistryThermodynamicsOrganic chemistryPlasmaCatalysisPolymerPhysicsInteratomic potentialQuantum mechanicsCombustion and Detonation ProcessesAdvanced Combustion Engine TechnologiesAtmospheric chemistry and aerosols