Mechanism and safety analysis of acetylene decomposition explosion: A combined ReaxFF MD with DFT study
Minhua Zhang, Baofeng Zhou, Yifei Chen, Hao Gong
Topics & Concepts
ReaxFFAcetyleneExplosive materialMolecular dynamicsDensity functional theoryChemistryReaction mechanismPyrolysisDecompositionComputational chemistryChain reactionChemical kineticsForce field (fiction)ThermodynamicsKineticsPhysical chemistryPhotochemistryCatalysisOrganic chemistryQuantum mechanicsComputer sciencePhysicsArtificial intelligenceInteratomic potentialCombustion and Detonation ProcessesEnergetic Materials and CombustionAtmospheric chemistry and aerosols