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.
The activity is part of the work “Creation of an effective environment of computer modeling of quantum-chemical processes and nanostructures on the basis of a program complex of newest computing services and high-level web- and grid-interfaces to them”, supported by the Russian Foundation of Basic Research (project no. 15-07-07867-a).
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Volokhov, V., Varlamov, D., Zyubina, T., Zyubin, A., Volokhov, A., Amosova, E. (2017). Supercomputer Simulation of Components and Processes in the New Type Li-ion Power Sources. In: Sokolinsky, L., Zymbler, M. (eds) Parallel Computational Technologies. PCT 2017. Communications in Computer and Information Science, vol 753. Springer, Cham. https://doi.org/10.1007/978-3-319-67035-5_20
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DOI: https://doi.org/10.1007/978-3-319-67035-5_20
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