Atomistic insights into p-nitrotoluene combustion via the ReaxFF molecular dynamics and density functional theory study
Songling Jin, Wei Gao, Guoliang Li, Xiaoye Geng, Mingshu Bi, Haipeng Jiang
Topics & Concepts
ReaxFFMolecular dynamicsDensity functional theoryCombustionComputational chemistryMaterials scienceChemistryChemical physicsPhysical chemistryInteratomic potentialEnergetic Materials and CombustionAdvanced Chemical Physics StudiesChemical Reactions and Mechanisms