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

• Published in: Parallel Computational Technologies Vol. 753; pp. 275 - 287
• Main Authors: Volokhov, Vadim, Varlamov, Dmitry, Zyubina, Tatyana, Zyubin, Alexander, Volokhov, Alexander, Amosova, Elena
• Format: Book Chapter
• Language: English
• Published: Switzerland Springer International Publishing AG 2017; Springer International Publishing
• Series: Communications in Computer and Information Science
• Subjects: Computer simulation; Li-ion power sources; Molecular dynamics; Quantum chemistry; Silicon-carbon nanocomposites; Solid electrolytes; VASP applied package
• ISBN: 9783319670348; 3319670344
• ISSN: 1865-0929; 1865-0937
• DOI: 10.1007/978-3-319-67035-5_20

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.