ReaxFF/lg molecular dynamics study on thermal decomposition mechanism of 1-methyl-2,4,5-trinitroimidazole
Hui Bai, Ruijun Gou, Minghua Chen, Shuhai Zhang, Yahong Chen, Wenjun Hu
Topics & Concepts
ChemistryReaxFFIntermolecular forceThermal decompositionMolecular dynamicsPolymerizationMoleculeComputational chemistryDecompositionOrganic chemistryPolymerInteratomic potentialEnergetic Materials and CombustionThermal and Kinetic AnalysisCombustion and Detonation Processes