Investigation of Ion Movement Pathways and Interface Stability Toward Electrolytes for Organic Electrodes

The growing global demand for efficient, sustainable, and low-cost energy storage drives research into alternatives beyond lithium-ion batteries. One promising direction is organic electrode materials, offering high theoretical capacity, structural flexibility, and eco-friendly production. Yet, two challenges remain: limited understanding of ion transport in organic crystals and lack of methods to predict stability at organic/inorganic interfaces. This project proposes a novel computational approach combining ab initio molecular dynamics (AIMD), machine learning interatomic potentials (MLIPs), and Fukui function analysis to model ion pathways and assess interface reactivity. The method will be validated with experimental data and applied to identify new materials for sodium-ion and other post-lithium batteries. Led by Professor Moyses Araújo, the project will leverage advanced software (QuantumATK) and Sweden’s supercomputing infrastructure. Expected outcomes include a scalable method for the research community, at least one high-impact publication, and tools to advance sustainable battery technologies.