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Molecular Modeling of Frictional Fracture Kinetics of Polymer Composites Using F4K20 as an Example

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Abstract—

The influence of dispersed filler in the form of foundry coke on the wear resistance of polytetrafluoroethylene-based composite has been studied by the method of molecular dynamics. The application of this method made it possible to investigate the causes of increasing the wear resistance of the polymer composite at the molecular level. Two-layer molecular models of PTFE and its composite F4K20, consisting of 80 vol % PTFE + 20 vol % foundry coke were made. Computer simulation of wear product separation from two zones located in the tribocontact area has been performed. Differences in values of energy values of intermolecular interaction depending on the initial position of the separated molecules are shown. It was found that the energy value of intermolecular interaction determined by simulating the surface fracture of F4K20 is more than 30% higher than that determined for PTFE. The calculation of internal friction force in models of PTFE and F4K20 has been carried out. It was found that the internal friction force calculated at the molecular level in F4K20 is significantly higher than the same parameter calculated for PTFE. Visualization of the fracture process of the constructed models was carried out. It is noted that only PTFE molecules are observed when molecules are separated from the surface of both models. If the fracture process of F4K20 includes the near-surface region, the separation of foundry coke molecules is additionally initiated. As a result of the investigations a numerical estimation of change of characteristics of intermolecular interaction with the introduction of a filler into polymer resulting in more than two degrees increased wear resistance of PTFE-based composites is given, which is noted by many researchers. The research results can be used for the development of new composite materials including nanocomposites.

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REFERENCES

  1. Igolinskaya, N.M. and Kostenko, O.V., Rentgenostructurnyi analiz polymerov (X-ray Diffraction Analysis of Polymers), Kemerovo: KuzGTU, 2008.

  2. Bogun, V.S., Bakhareva, V.E., and Anisimov, A.V., Plain bearings made of antifriction carbon fiber reinforced plastics for centrifugal pumps of power plants, Vopr. Materialoved., 2010, no. 1 (61), pp. 60–66.

  3. Chen, W.X., Li, F., Han, G., Xia, J.B., Wang, L.Y., Tu, J.P., and Xu, Z.D., Tribological behavior of carbon-nanotube-filled PTFE composites, Tribol. Lett., 2003, vol. 15, pp. 275–278.

    Article  Google Scholar 

  4. Myshkin, N.K., Zhang, G., Gurtsev, D.M., Grigo-riev, F.A., Wang, W., and Li, G., Performance of peek-based nànocompositesat dry friction against steel, J. Frict. Wear, 2021, vol. 42, no. 3, pp. 225–229.

    Article  Google Scholar 

  5. Sedakova, E.B. and Kozyrev, Y.P., Polymer thermal loading in the polytetrafluoroethylene-steel friction pair, J. Frict. Wear, 2017, vol. 38, no. 5, p. 390.

    Article  Google Scholar 

  6. Lin F., Xiang Y., and Shen H.S., Temperature dependent mechanical properties of graphene reinforced polymer nanocomposites. a molecular dynamics simulation, Composites, Part B, 2017, vol. 111, pp. 261–269.

    Article  Google Scholar 

  7. Liu, F., Hu, N., Ning, H., Atobe, S., Yan, C., Liu, Y., et al., Investigation on the interfacial mechanical properties of hybrid graphene-carbon nanotube/polymer nanocomposites, Carbon, 2017, vol. 115, pp. 694–700.

    Article  Google Scholar 

  8. Zuo, Zh., Yang, Yu., Qi, X., Su, W., and Yang, X., Analysis of the chemical composition of the PTFE transfer film produced by sliding against Q235 carbon steel, Wear, 2014, vol. 320, pp. 87–93.

    Article  Google Scholar 

  9. Rigby, D., Sun, H., Eichinger, B.E., Computer simulations of poly (ethylene oxide): Force field, PVT diagram and cyclization behaviour, Polym. Int., 1997, vol. 44, pp. 311–330.

    Article  Google Scholar 

  10. Sun, H., Zhao, J., Yang, Ch., Reinier, L.C., Akkermans, S.H., Robertson, N.A., Spenley, N.A., Miller, S., and Todd, S.M., COMPASSII: Extended coverage for polymer and drug-like molecule databases, J. Mol. Model., 2016, vol. 22, pp. 1–10.

    Article  Google Scholar 

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Funding

The research was carried out within the state assignment of Ministry of Science and Higher Education of the Russian Federation (theme no. 121112500318-1).

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Authors and Affiliations

  1. Peter the Great St. Petersburg Polytechnic University, 195251, St. Petersburg, Russia

    Li Syanshun

  2. Institute for Problems in Mechanical Engineering, Russian Academy of Sciences, 199178, St. Petersburg, Russia

    E. B. Sedakova

Authors
  1. Li Syanshun
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  2. E. B. Sedakova
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Correspondence to E. B. Sedakova.

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Li Syanshun, Sedakova, E.B. Molecular Modeling of Frictional Fracture Kinetics of Polymer Composites Using F4K20 as an Example. J. Frict. Wear 43, 404–409 (2022). https://doi.org/10.3103/S1068366622060095

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  • DOI: https://doi.org/10.3103/S1068366622060095

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