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The combustion mechanism of leaking propane (R290) in O2 and O2/H2O environments: ReaxFF molecular dynamics and density functional theory study

Erguang Huo, Liyong Xin, Shijie Zhang, Chao Liu, Shukun Wang, Lu Zhang

2022Process Safety and Environmental Protection37 citationsDOI

Topics & Concepts

ReaxFFPropaneMolecular dynamicsDensity functional theoryChemistryCombustionDissociation (chemistry)RadicalMoleculeComputational chemistryThermodynamicsPhysical chemistryOrganic chemistryInteratomic potentialPhysicsnanoparticles nucleation surface interactionsChemical Thermodynamics and Molecular StructureCombustion and flame dynamics
The combustion mechanism of leaking propane (R290) in O2 and O2/H2O environments: ReaxFF molecular dynamics and density functional theory study | Litcius