Development and application of a ReaxFF reactive force field for molecular dynamics of perfluorinatedketones thermal decomposition
Yue Liu, Jiayi Hu, Hua Hou, Baoshan Wang
Topics & Concepts
ReaxFFChemistryMolecular dynamicsThermal decompositionForce field (fiction)ThermodynamicsDissociation (chemistry)Computational chemistryDecompositionPhysical chemistryOrganic chemistryArtificial intelligenceInteratomic potentialPhysicsComputer scienceEnergetic Materials and CombustionInorganic Fluorides and Related CompoundsAdvanced Chemical Physics Studies