A Molecular Simulation Approach to Bond Reorganization in Epoxy Resins: From Curing to Deformation and Fracture
Konrad J, Meißner RH, Bitzek E, Zahn D (2021)
Publication Type: Journal article, Original article
Publication year: 2021
Journal
Original Authors: Julian Konrad, Robert H. Meißner, Erik Bitzek, Dirk Zahn
Article Number: acspolymersau.1c00016
DOI: 10.1021/acspolymersau.1c00016
Abstract
We model bond formation and dissociation processes in thermosetting polymer networks from molecular dynamics simulations. For this, a coarsened molecular mechanics model is derived from quantum calculations to provide effective interaction potentials that enable million-atoms scale simulations. The importance of bond (re)organization is demonstrated for (i) simulating epoxy resin formation─for which our approach leads to realistic network models which can now account for degrees of curing up to 98%. Moreover, (ii) we elucidate the competition of bond dissociation and bond reformation during plastic deformation and fracture. On this basis, we rationalize the molecular mechanisms that account for the irreversible nature of damaging epoxy polymers by mechanical load.
Authors with CRIS profile
Julian Konrad
Professur für Theoretische Chemie
Erik Bitzek
Lehrstuhl für Werkstoffwissenschaften (Allgemeine Werkstoffeigenschaften)
Dirk Zahn
Professur für Theoretische Chemie
Additional Organisation(s)
Involved external institutions
Germany (DE)How to cite
APA:
Konrad, J., Meißner, R.H., Bitzek, E., & Zahn, D. (2021). A Molecular Simulation Approach to Bond Reorganization in Epoxy Resins: From Curing to Deformation and Fracture. ACS Polymers Au. https://doi.org/10.1021/acspolymersau.1c00016
MLA:
Konrad, Julian, et al. "A Molecular Simulation Approach to Bond Reorganization in Epoxy Resins: From Curing to Deformation and Fracture." ACS Polymers Au (2021).
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