Mathematical ApproachtoEstimation the Wear Resistance of Filling Industrial Polymer Nanocomposites at the Molecular Level

The analysis of the structural model of composites developed for the case of dispersion of fillers in the polymer melt is carried out, it is shown that the use of the expression for determining the matrix loading characterizing the share of external applied load falling on the matrix is not effective enough for comparative assessment of wear resistance of developed composites at the same concentrations and average sizes of dispersed fillers, but consisting of different materials. For the possibility of a refined assessment of wear resistance of such composites an additional criterion taking into account the energy characteristic of interaction between matrix and filler at the molecular level is proposed. Computer modeling of the molecular structures of polyetheretherketone and its two nanoscale composites containing fullerene and nanoscale copper was carried out to determine the shear modulus and intermolecular interaction energies in the volume of the materials under study and at the matrix—filler interface. It is noted that the introduction of nanoscale fillers increases the values of shear modulus and volumetric energies of intermolecular interaction. At the same time, the most significant increase, by more than 2.5 times, was noted in the value of the energy of intermolecular interaction at the interface of the matrix—filler phases in a composite containing nanosized copper, compared with a composite containing fullerene. Thus, this parameter is proposed as an additional parameter for assessing the wear resistance of nanoscale composites at the stage of their development.

1. Myshkin N.K., Gutsev D.M., Grigoriev F.A., Zhang G., Wang W., and Li G. Performance Of PEEK-Based Nanocomposites At Dry Friction Against Steel // Journal of Friction and Wear. — 2021 (42), no. 3, 225—229

2. Pesetskii S.S., Bogdanovich S.P., and Mysh-kin N.K. Tribological Behavior of Nanocomposites Obtained by Dispersion of Fillers in Polymer Melts // Journal of Friction and Wear. — 2007 (28), no. 5, 500—524

3. Sedakova E.B., Kozyrev Yu.P. Influence of the disperse filler contents on adhesion ability of a ma-trix in polymeric nanosize composites tribotech-nical purposes // Voprosi Materialovedeniya. — 2013, № 3, 70—75 (in Russian)

4. Tasuku O., Jun Т., K. Kawasaki K., et al. Struc-ture and Function of Transfer Film Formed from PTFE/PEEK Polymer Blend // The Journal of Phys-ical Chemistry C. — 2017 (121), no. 27, 14589—14596

5. Friction and Wear of Polymer Composites / Ed. by K. Fridrich. — Amsterdam: Elsevier Scien. Pub. — 1986

6. Berlin А.А., Volfson S.А., Oshmyan V.G., Eni-kolopov N.S. Prinsipi sozdaniya compositsionnih polymernih materialov. — Moscow: Khimiya. — 1990 (in Russian)

7. Benoit B. Mandelbrot. The fractal geometry of na-ture. — Moscow. — 2010 (in Russian)

8. He E., Wang S., Li Y., et. al. Enhanced Tribologi-cal Properties of Polymer Composites by Incorpo-ration of Nano-SiO2 Particles: a Molecular Dynam-ics Simulation Study // Computational Materials Science. — 2017 (134), 93—99

9. Fan S., Gao C., Duan C., et al. Geometry Effect of Copper Nanoparticles and Nanowires on Polyeth-eretherketone-Matrix Nanocomposites: Thermal Conductivity, Dynamic Mechanical Properties and Wear Resistance // Composites Science and Tech-nology. — 2022, no. 219, 109224

10. Antifrikcionnuy polymernuy material: Patent na izobreteniye RU 2378297. — 2010 / B.M. Ginz-burg, A.P. Voznyakovski, S.I. Evlashtnko, D.G. Tochilnikov (in Russian)

11. Savagatrup S., Makaram A.S., Burke D.J., et al. Mechanical Properties of Conjugated Polymers and Polymer‐Fullerene Composites as a Function of Molecular Structure // Advanced Functional Materials. — 2014 (24), no. 8, 1169—1181

12. Kim J.H., Noh J., Choi H., et al. Mechanical Prop-erties of Polymer–Fullerene Bulk Heterojunction Films: Role of Nanomorphology of Composite Films // Chemistry of Materials. — 2017 (29), no. 9, 3954—3961

13. Molefi J.A., Luyt A.S., and Krupa I. Comparison of the Influence of Copper Micro- and Nano-Particles on the Mechanical Properties of Polyeth-ylene/Copper Composites // Journal of materials science. — 2010 (45), no. 1, 82—88

14. Harandi M.H., Alimoradi F., Rowshan G., et al. Morphological and Mechanical Properties of Sty-rene Butadiene Rubber/Nano Copper Nanocompo-sites // Results in physics. — 2017 (7), 338—344

15. Sun Huai, Jin Zhao, Yang Chunwei, Akkermans Reinier L. C., Robertson Struan H., Spenley Neil A., Miller Simon, and Todd Stephen M. COMPASSII: Extended Coverage for Polymer and Drug-Like Molecule Databases // Journal of Mo-lecular Modeling. — 2016 (22), 1—10

16. Li Syanshun. Metodika otcenki iznosostoikosti polymernuh nanokompozicionnukh pokrutiy / Avto¬referat dissertatci na soiskanie uchenoi stepeni kandidat technitcheskih navuk. — Saint-Peterburg. — 2023 (in Russian)

17. Atkinson J.R., Hay J.N., and Jenkins M.J. Enthal-pic Relaxation in Semi-Crystalline PEEK // Poly-mer. — 2002 (43), no. 3, 731—735