Development of cat-GRRM/MC/MD method for the simulation of cross-linked network structure formation with molecular autocatalysis
Yingxiao Xi, H. Fukuzawa, Shoji Fukunaga, Gota Kikugawa, Yinbo Zhao, Yoshiaki Kawagoe, Tomonaga Okabe, Naoki Kishimoto
Topics & Concepts
AutocatalysisEpoxyCatalysisMolecular dynamicsActivation energyMoleculeReaction mechanismCuring (chemistry)PolymerChemical reactionChemistryMaterials scienceComputational chemistryReaction rateChemical physicsPhysical chemistryPolymer chemistryOrganic chemistryAdvanced Polymer Synthesis and CharacterizationEpoxy Resin Curing ProcessesCrystallography and molecular interactions