The supercomputer simulation of nanocomposite components and transport processes in the Li-ion power sources of new types

Abstract

As a result of a large amount of computational experiments on a number of supercomputer resources quantum-chemical and molecular dynamic modeling of various nanocomposite components of Li-ion power sources was performed. Various aspects of transport, structural and energy processes inside LPS during numerous cycles of charging and discharge were simulated. By tools of molecular dynamics estimated influence of various external conditions on structure of nanocomposites and characteristics of above-stated processes.