Meißner, RobertRobertMeißnerKonrad, JulianJulianKonradBoll, BenjaminBenjaminBollFiedler, BodoBodoFiedlerDirk Zahn2020-12-072020-12-072020-11-06Macromolecules 22 (53): 9698-9705 (2020-11-06)http://hdl.handle.net/11420/8155We present a quantum mechanical / molecular mechanics (QM/MM) to tackle chemical reactions with substantial molecular reorganization. For this, molecular dynamics simulations with smoothly switched interaction models are used to suggest suitable product states, whilst a Monte Carlo algorithm is employed to assess the reaction likeliness subject to energetic feasibility. As a demonstrator, we study the cross-linking of bisphenol F diglycidyl ether (BFDGE) and 4,6-diethyl-2-methylbenzene-1,3-diamine (DETDA). The modeling of epoxy curing was supplemented by Differential Scanning Calorimetry (DSC) measurements, which confirms the degrees of cross-linking as a function of curing temperature. Likewise, the heat of formation and the mechanical properties of the resulting thermosetting polymer are found to be in good agreement with previous experiments.en0024-929720202296989705Physics - Soft Condensed MatterPhysics - Soft Condensed MatterPhysics - Chemical PhysicsPhysikJournal Article10.1021/acs.macromol.0c022222011.02820v1Other