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.

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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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