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Supercomputer Simulation of Components and Processes in the New Type Li-ion Power Sources

  • Vadim Volokhov
  • Dmitry VarlamovEmail author
  • Tatyana Zyubina
  • Alexander Zyubin
  • Alexander Volokhov
  • Elena Amosova
Conference paper
Part of the Communications in Computer and Information Science book series (CCIS, volume 753)

Abstract

As a result of a large amount of computational experiments (more than two thousand) performed on a number of supercomputing resources, we have developed quantum-chemical models of various constituent components of Li-ion power sources based on silicon-carbon nanostructure composites and promising solid electrolytes.

Transport, structural and energetic processes occurring in Li-ion power sources during numerous charge-discharge cycles have been simulated. Using methods of molecular dynamics, we estimated the effects of different temperature regimes on the nanosystem structure as well as the characteristics of these processes.

Keywords

Computer simulation Silicon-carbon nanocomposites Solid electrolytes Li-ion power sources VASP applied package Quantum chemistry Molecular dynamics 

References

  1. 1.
    Voevodin V.V., Zhumatii S.A., Sobolev S.I., Antonov A.S., Bryzgalov P.A., Nikitenko, D.A., Stefanov, K.S., Voevodin, V.V.: Practice of “Lomonosov” supercomputer. In: Open Systems, vol. 7, pp. 36–39 (2012). (in Russian)Google Scholar
  2. 2.
    Volokhov, V.M., Varlamov, D.A., Zyubina, T.S., Zyubin, A.S., Pokatovich, G.A., Volokhov, A.V.: Quantum-chemical simulation of processes in low-temperature electro-chemical fuel elements. In: Supercomputer Technologies in Science, Education and Industry, no. 5, pp. 172–176. MSU printing, Moscow (2013). (in Russian)Google Scholar
  3. 3.
    Volokhov, V.M., Varlamov, D.A., Zyubina, T.S., Zyubin, A.S., Volokhov, A.V., Pokatovich, G.A.: Supercomputer simulation of nanocomposites on silicon-carbon base for new types of Li-ion power sources. In: Proceedings of International Conference on Russian Supercomputing Days, pp. 453–464. MSU printing, Moscow, 28–29 September 2015. (in Russian)Google Scholar
  4. 4.
    Volokhov, V.M., Varlamov, D.A.,Zyubina, T.S., Zyubin, A.S., Volokhov, A.V., Pokatovich, G.A.: Supercomputer simulation of transport and energetic processes in silicon-carbon based nanocomposites. In: Proceedings of International Conference on Parallel Computing Technologies, PAVT 2016, Arkhangelsk, Russia, pp. 105–117. South Ural State Univ. printing, Chelyabinsk, 28 March–1 April (2016). (in Russian)Google Scholar
  5. 5.
    Volokhov, V.M., Varlamov, D.A., Zyubina, T.S., Zyubin, A.S., Volokhov, A.V.: Supercomputer simulation of interaction processes between Si-C nanostructured electrodes and solid electrolytes in new types of Li-ion power sources. In: Proceedings of International Conference Russian Supercomputing Days, pp. 690–699. MSU printing, Moscow, 26–27 September (2016). (in Russian)Google Scholar
  6. 6.
    Zyubin, A.S., Zyubina, T.S., Dobrovol’skii, Y.A., Volokhov, V.M.: Silicon-and carbon-based anode materials: a quantum-chemical modeling. Russ. J. Inorg. Chem. 61(1), 48–54 (2016)CrossRefGoogle Scholar
  7. 7.
    Zyubina, T.S., Zyubin, A.S., Dobrovolsky, Y.A., Volokhov, V.M.: Quantum chemical modeling of nanostructured silicon Si\(_{\text{ n }}\) (n = 2–308). The snowball-type structures. Russ. Chem. Bull. V65(3), 621–630 (2016)CrossRefGoogle Scholar
  8. 8.
    Zyubin, A.S., Zyubina, T.S., Dobrovol’skii, Y.A., Volokhov, V.M.: Quantum-chemical modeling of Lithiation of a Silicon-Silicon Carbide composite. Russ. J. Inorg. Chem. 61(11), 1423–1429 (2016)CrossRefGoogle Scholar
  9. 9.
    Zyubina, T.S., Zyubin, A.S., Dobrovol’skii, Y.A., Volokhov, V.M.: Lithiation-delithiation of infinite nanofibers of the Si\(_{\text{ n }}\)C\(_{\text{ m }}\) type - the possible promising anodic materials for lithium-ion batteries. Quantum-chemical modeling. Russ. J. Electrochem. 52(10), 988–991 (2016)CrossRefGoogle Scholar
  10. 10.
    Zyubina, T.S., Zyubina, A.S., Dobrovol’skii, Y.A., Volokhov, V.M.: Quantum-chemical modeling of lithiation-delithiation of infinite fibers [Si\(_{\text{ n }}\)C\(_{\text{ m }}\)]\(_{\text{ k }}\) (k = \(\infty \)) for n = 12–16 and m = 8–19 and small silicon clusters. Russ. J. Inorg. Chem. 61(13), 1677–1687 (2016)CrossRefGoogle Scholar
  11. 11.
    Zyubina, T.S., Zyubin, A.S., Dobrovol’skii, Y.A., Volokhov, V.M.: Migration of lithium ions in a nonaqueous nafion-based polymeric electrolyte: quantum-chemical modeling. Russ. J. Inorg. Chem. 61(12), 1545–1553 (2016)CrossRefGoogle Scholar

Copyright information

© Springer International Publishing AG 2017

Authors and Affiliations

  • Vadim Volokhov
    • 1
  • Dmitry Varlamov
    • 1
    Email author
  • Tatyana Zyubina
    • 1
  • Alexander Zyubin
    • 1
  • Alexander Volokhov
    • 1
  • Elena Amosova
    • 1
  1. 1.Institute of Problems of Chemical Physics of RASChernogolovka, Moscow regionRussian Federation

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