Reactive force-field MD simulation on the pyrolysis process of phenolic with various cross-linked and branched structures
Yishu Yan, Junbo Xu, Shenglan Liu, Min Wang, Chao Yang
Topics & Concepts
ReaxFFPyrolysisChemistryThermostabilityCarbon fibersMolecular dynamicsBranching (polymer chemistry)MoleculeBoilingActivation energyKineticsMacromoleculeForce field (fiction)Chemical engineeringComputational chemistryOrganic chemistryMaterials scienceHydrogen bondComposite materialEnzymeBiochemistryComputer scienceQuantum mechanicsPhysicsComposite numberArtificial intelligenceEngineeringEnergetic Materials and CombustionCarbon Nanotubes in CompositesCombustion and Detonation Processes