Thermal runaway mechanisms and kinetics of benzene nitrification system based on microcalorimetry experiments and ReaxFF molecular dynamics simulation
Yanan Qian, Mengmeng Chen, Jin‐Hui Zhan, Jingchong Zhao, Guangyu Zhang, Feng Sun, Bing Sun, Wei Xu, Wei Xu
Topics & Concepts
ReaxFFIsothermal microcalorimetryKineticsThermodynamicsChemistryThermal runawayNitrobenzeneMolecular dynamicsThermal decompositionPhysical chemistryComputational chemistryOrganic chemistryEnthalpyPhysicsCatalysisQuantum mechanicsInteratomic potentialBattery (electricity)Power (physics)Thermal and Kinetic AnalysisEnergetic Materials and CombustionChemistry and Chemical Engineering