  We 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.
