@misc{meiner_molecular_simulation_2020, 
author={Meißner, R., Konrad, J., Boll, B., Fiedler, B., Zahn, D.},
title={Molecular Simulation of Thermosetting Polymer Hardening: Reactive Events Enabled by Controlled Topology Transfer},
year={2020},
howpublished = {journal article},
doi = {https://doi.org/10.1021/acs.macromol.0c02222},
abstract = {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.},
note = {Online available at: \url{https://doi.org/10.1021/acs.macromol.0c02222} (DOI). Meißner, R.; Konrad, J.; Boll, B.; Fiedler, B.; Zahn, D.: Molecular Simulation of Thermosetting Polymer Hardening: Reactive Events Enabled by Controlled Topology Transfer. Macromolecules. 2020. vol. 53, no. 22, 9698-9705. DOI: 10.1021/acs.macromol.0c02222}}