Supercomputer Simulation of Promising Nanocomposite Anode Materials for Lithium-Ion Batteries: New Results

Following a considerable number of computational experiments on various supercomputer resources, we constructed a quantum-chemical and molecular-dynamics model of various nanocomposite components of Si-C-based anode materials for Li-ion batteries. Also, we simulated various aspects of processes occurring inside Li-ion batteries during multiple charge-discharge cycles. Simulation results of stable Si-C nanorods and flexible 3D Si-C fibrous-paper electrodes are presented as the most promising electrodes for Li-ion batteries.