Transport of ions, electrons, phonons, and excitons across interfaces strongly affects the performance and efficiency of thermoelectric materials, solid-oxide fuel cells, batteries, and solar cells. To accelerate the design of key functional materials from atoms to devices, we need fast and reliable simulation methods, applicable to systems with hundreds or thousands of atoms, to predict transport phenomena across interfaces in functional materials.
MSU Strategic Partnership Grant will support Dr. Qi and Dr. Lai from Chemical Engieeirng and Materials Science, Dr. Piecuch from Chemistry, and Dr. Aktulga from Computer Science and Engineering departments to develope a new multi-scale approach to simulate how ions and electrons move in real engineering materials and devices. To enable large scale simulations, a new charge transfer force field will be formulated and developed by fitting to highly accurate ab initio information obtained from coupled-cluster (CC) theory. We will employ this methodology to design an all-solid-state lithium-ion battery system and validate it against experimental results.