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  4. Multiscale friction simulation of dry polymer contacts: Reaching experimental length scales by coupling molecular dynamics and contact mechanics
 
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2021
Journal Article
Title

Multiscale friction simulation of dry polymer contacts: Reaching experimental length scales by coupling molecular dynamics and contact mechanics

Abstract
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. For milder experimental loads, our multiscale model suggests that lower friction states with µ≈0.2 originate in the presence of physisorbed molecules (e.g., water), which significantly reduce interfacial adhesion.
Author(s)
Savio, D.
Freudenberg Technology Innovation SE and Co. KG, Weinheim
Hamann, Jannik
Fraunhofer-Institut für Werkstoffmechanik IWM  
Romero, P.A.
Freudenberg Technology Innovation SE and Co. KG, Weinheim
Klingshirn, C.
Freudenberg FST GmbH, Weinheim
Bactavatchalou, R.
Freudenberg Technology Innovation SE and Co. KG, Weinheim
Dienwiebel, Martin  
Fraunhofer-Institut für Werkstoffmechanik IWM  
Moseler, Michael  
Fraunhofer-Institut für Werkstoffmechanik IWM  
Journal
Tribology letters  
DOI
10.1007/s11249-021-01444-8
Language
English
Fraunhofer-Institut für Werkstoffmechanik IWM  
Keyword(s)
  • contact mechanics

  • Molecular dynamics

  • Multiscale Simulation

  • PEEK

  • polymer friction

  • tribometer

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