Pyrolysis mechanism of R601a/R245fa mixture: A ReaxFF-MD and DFT study
Wei Liu, Wei Yu, Nan Wang, Jun Chen, Aijing Shen
Topics & Concepts
ChemistryReaxFFRadicalThermal decompositionPyrolysisComputational chemistryOrganic chemistryMoleculeHydrogen bondCombustion and Detonation ProcessesThermal and Kinetic AnalysisEnergetic Materials and Combustion