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Multiscale computer simulation of polymer nanocomposites based on thermoplastics

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Abstract

A literature review is presented on a multiscale approach to the simulation of nanocomposites based on thermoplastic polymers that includes calculations using quantum-chemical methods and molecular dynamics simulations with the use of full-atomic and mesoscopic models. Common problems arising during the multiscale simulation of thermoplastic nanocomposites and the ways to solve them are discussed. The results of studies of the structural, thermal, and mechanical properties of thermoplastic nanocomposites obtained via the simulation with consideration for the detailed chemical structures of components are given.

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Authors and Affiliations

  1. Institute of Macromolecular Compounds, Russian Academy of Sciences, Bol’shoi pr. 31 (V.O.), St. Petersburg, 199004, Russia

    S. V. Lyulin, S. V. Larin, V. M. Nazarychev, S. G. Fal’kovich & J. M. Kenny

  2. Department of Physics, St. Petersburg State University, Ul’yanovskaya ul. 1, Petrodvorets, St. Petersburg, 198504, Russia

    S. V. Lyulin

  3. Materials Science and Technology Center, University of Perugia, Terni, Italy

    J. M. Kenny

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  1. S. V. Lyulin
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  2. S. V. Larin
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  3. V. M. Nazarychev
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  4. S. G. Fal’kovich
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  5. J. M. Kenny
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Correspondence to S. V. Lyulin.

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Original Russian Text © S.V. Lyulin, S.V. Larin, V.M. Nazarychev, S.G. Fal’kovich, J.M. Kenny, 2016, published in Vysokomolekulyarnye Soedineniya, Ser. C, 2016, Vol. 58, No. 1, pp. 4–18.

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Lyulin, S.V., Larin, S.V., Nazarychev, V.M. et al. Multiscale computer simulation of polymer nanocomposites based on thermoplastics. Polym. Sci. Ser. C 58, 2–15 (2016). https://doi.org/10.1134/S1811238216010082

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