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Veröffentlichung Determination of microplastic mass content by thermal extraction desorption gas chromatography-mass spectrometry(2021) Wiesner, Yosri; Altmann, Korinna; Braun, UlrikeThe scientific and practical challenge of detecting microplastics (MPs) in the environment in a targeted and rapid manner is solved by innovative coupling of thermogravimetric analysis with mass spectrometric methods. Fast identification and quantitative determination of most thermoplastic polymers and elastomers is possible by using thermal extraction desorption gas chromatography-mass spectrometry (TED-GC-MS). © AuthorsVeröffentlichung Molecular modelling of epoxy resin crosslinking experimentally validated by near-infrared spectroscopy(2019) Unger, Robin; Braun, Ulrike; Fankhänel, JohannesReliable simulation of polymers on an atomistic length scale requires a realistic representation of the cured material. A molecular modeling method for the curing of epoxy systems is presented, which is developed with respect to efficiency while maintaining a well equilibrated system. The main criterion for bond formation is the distance between reactive groups and no specific reaction probability is prescribed. The molecular modeling is studied for three different mixing ratios with respect to the curing evolution of reactive groups and the final curing stage. For the first time, the evolution of reactive groups during the curing process predicted by the molecular modeling is validated with near-infrared spectroscopy data, showing a good agreement between simulation results and experimental measurements. With the proposed method, deeper insights into the curing mechanism of epoxy systems can be gained and it allows us to provide reliable input data for molecular dynamics simulations of material properties. © 2019 Elsevier B.V.Veröffentlichung Molecular modelling of epoxy resin crosslinking experimentally validated by near-infrared spectroscopy(2021) Unger, Robin; Braun, Ulrike; Fankhänel, JohannesReliable simulation of polymers on an atomistic length scale requires a realistic representation of the cured material. A molecular modeling method for the curing of epoxy systems is presented, which is developed with respect to efficiency while maintaining a well equilibrated system. The main criterion for bond formation is the distance between reactive groups and no specific reaction probability is prescribed. The molecular modeling is studied for three different mixing ratios with respect to the curing evolution of reactive groups and the final curing stage. For the first time, the evolution of reactive groups during the curing process predicted by the molecular modeling is validated with near-infrared spectroscopy data, showing a good agreement between simulation results and experimental measurements. With the proposed method, deeper insights into the curing mechanism of epoxy systems can be gained and it allows us to provide reliable input data for molecular dynamics simulations of material properties. © The Author(s)