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Multiscale Friction Simulation of Dry Polymer Contacts: Reaching Experimental Length Scales by Coupling Molecular Dynamics and Contact Mechanics

Savio, Daniele; Hamann, Jannik; Romero, Pedro A.; Klingshirn, Christoph; Bactavatchalou, Ravindrakumar; Dienwiebel, Martin ORCID iD icon; Moseler, Michael


This work elucidates friction in Poly-Ether-Ether-Ketone (PEEK) sliding contacts through multiscale simulations. At the nanoscale, non-reactive classical molecular dynamics (MD) simulations of dry and water-lubricated amorphous PEEK–PEEK interfaces are performed. During a short running-in phase, we observe structural transformations at the sliding interface that result in flattening of the initial nanotopographies accompanied by strong polymer chain alignment in the shearing direction. The MD simulations also reveal a linear pressure – shear stress dependence and large adhesive friction in dry conditions. This dependence, summarized in a nanoscale friction law, is of central importance for our multiscale approach, since it forms a link between MD and elastoplastic contact mechanics calculations. An integration of the nanoscale friction law over the real area of contact yields a macroscopic friction coefficient that allows for a meaningful comparison with measurements from macroscopic tribometer experiments. Severe normal loading conditions result in significant wear and high experimental friction coefficients µ≈0.5–0.7, which are in good agreement with the calculated values from the multiscale approach in dry conditions. ... mehr

DOI: 10.1007/s11249-021-01444-8
Zitationen: 7
Zitationen: 7
Zugehörige Institution(en) am KIT Institut für Angewandte Materialien – Computational Materials Science (IAM-CMS)
Publikationstyp Zeitschriftenaufsatz
Publikationsjahr 2021
Sprache Englisch
Identifikator ISSN: 1023-8883, 1573-2711
KITopen-ID: 1000132776
Erschienen in Tribology letters
Verlag Springer
Band 69
Heft 2
Seiten 70
Vorab online veröffentlicht am 06.05.2021
Schlagwörter Multiscale simulation, Molecular dynamics, Contact mechanics, Tribometer, Polymer friction, PEEK
Nachgewiesen in Dimensions
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