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

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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.

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Acknowledgements

The authors gratefully acknowledge the Gauss Centre for Supercomputing e.V. (www.gauss-centre.eu) for providing computing time under project hfr14 through the John von Neumann Institute for Computing (NIC) on the GCS Supercomputer JUWELS at Jülich Supercomputing Centre (JSC). We also gratefully acknowledge the computing time for supporting calculations granted under project ASTC on the supercomputer ForHLRII funded by the Ministry of Science, Research and the Arts Baden-Württemberg and by the Federal Ministry of Education and Research. The authors also thank Freudenberg Sealing Technologies for the preparation of the polymer samples.

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Authors and Affiliations

  1. Freudenberg Technology Innovation SE and Co. KG, Weinheim, Germany

    Daniele Savio, Pedro A. Romero & Ravindrakumar Bactavatchalou

  2. µTC Microtribology Center, Fraunhofer Institute for Mechanics of Materials IWM, Freiburg, Germany

    Jannik Hamann, Martin Dienwiebel & Michael Moseler

  3. Freudenberg FST GmbH, Weinheim, Germany

    Christoph Klingshirn

  4. Karlsruhe Institute of Technology, Institute for Applied Materials, IAM-CMS, Karlsruhe, Germany

    Martin Dienwiebel

  5. Institute of Physics, University of Freiburg, Freiburg, Germany

    Michael Moseler

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  1. Daniele Savio
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Correspondence to Daniele Savio.

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Savio, D., Hamann, J., Romero, P.A. et al. Multiscale Friction Simulation of Dry Polymer Contacts: Reaching Experimental Length Scales by Coupling Molecular Dynamics and Contact Mechanics. Tribol Lett 69, 70 (2021). https://doi.org/10.1007/s11249-021-01444-8

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