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Publikationstyp
Wissenschaftlicher Artikel
Erscheinungsjahr
2019
Molecular modelling of epoxy resin crosslinking experimentally validated by near-infrared spectroscopy
Molecular modelling of epoxy resin crosslinking experimentally validated by near-infrared spectroscopy
Autor:innen
Herausgeber
Quelle
Computational Materials Science
(2019), Heft 161 vom 15.4.2019, Seite 223-235
(2019), Heft 161 vom 15.4.2019, Seite 223-235
Schlagwörter
IR-Strahlung, Polymer, Spektralanalyse
Forschungskennzahl (FKZ)
Verbundene Publikation
Zitation
UNGER, Robin, Ulrike BRAUN und Johannes FANKHÄNEL, 2019. Molecular modelling of epoxy resin crosslinking experimentally validated by near-infrared spectroscopy. Computational Materials Science [online]. 2019. Bd. (2019), Heft 161 vom 15.4.2019, Seite 223-235. DOI 10.60810/openumwelt-864. Verfügbar unter: https://openumwelt.de/handle/123456789/3197
Zusammenfassung englisch
Reliable 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.