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Atomic insights into the thermal runaway process of hydrogen peroxide and 1,3,5-trimethybenzene mixture: Combining ReaxFF MD and DFT methods

Yanan Qian, Wei Xu, Jin‐Hui Zhan, Xuewu Jia, Fan Zhang

2021Process Safety and Environmental Protection28 citationsDOIOpen Access PDF

Topics & Concepts

ReaxFFThermal runawayChemistryRadicalMolecular dynamicsHydrogen atom abstractionHydrogen peroxideMoleculeDensity functional theoryComputational chemistryPhotochemistryThermodynamicsOrganic chemistryInteratomic potentialBattery (electricity)Power (physics)PhysicsEnergetic Materials and CombustionCombustion and Detonation ProcessesThermal and Kinetic Analysis
Atomic insights into the thermal runaway process of hydrogen peroxide and 1,3,5-trimethybenzene mixture: Combining ReaxFF MD and DFT methods | Litcius