ICAMS / Interdisciplinary Centre for Advanced Materials Simulation
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Multiscale modelling of adhesion of polymer coatings on rough surfaces

Polymer coated metals sheets are extensively used in various applications such as food-packaging and automotive industry. The metal – polymer hybrids are deep-drawn during production to obtain the final product. This process leads to severe deformations and may deteriorate the interfacial integrity of the hybrid causing delamination. Cohesive zone models of delamination are often employed by fitting to experimental data. However, this fitting procedure does not provide the mechanistic understanding of the small-scale interface behavior.

Schematic representation of a polymer coating on a rough metal substrate.

Recent advances in molecular simulations of polymers provide an opportunity to enhance the understanding of the polymer-metal interaction. The project aims at understanding the fundamental mechanisms of adhesion/decohesion of polymers on rough metal surfaces through molecular dynamics simulations. In particular the influence of surface roughness is studied in detail, whereas the molecular interaction between polymer coating and metal or oxide sheet is treated in a simplified way. To extend the computational limits of atomistic simulations, a novel atomistic – continuum multiscale model will be implemented, Thereby, this project strives to quantify the influence of surface roughness on the interfacial behavior and to improve the understanding of metal – polymer delamination mechanisms.

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