%0 journal article
%@ 0024-9297
%A Meißner, R., Konrad, J., Boll, B., Fiedler, B., Zahn, D.

%D 2020
%J Macromolecules
%N 22
%P 9698-9705 
%R doi:10.1021/acs.macromol.0c02222
%T Molecular Simulation of Thermosetting Polymer Hardening: Reactive Events Enabled by Controlled Topology Transfer
%U https://doi.org/10.1021/acs.macromol.0c02222
22 
%X We present a nonhybrid quantum mechanical/molecular mechanics (QM/MM) type approach 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, while 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 confirm 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.