Machine Learning Accelerated Electrolyte Modelling and Design

Research question

The electrolyte is an indispensable and critical component in any electrochemical storage device. Only in the 1990s, the lithiation of graphite succeeded by using ethylene carbonate (EC) as the solvent instead of propylene carbonate (PC), which led to the birth of Li-ion batteries in the modern configuration. What is remarkable is the missing of single methyl group in the electrolyte molecule delays the advance of the Li-ion battery over 40 years. In this joint project between Chalmers and Uppsala, we will develop and utilize generative AI and atomistic machine learning to accelerate the modeling and design of new liquid electrolytes that satisfy performance, safety, and environmental requirements.

Sustainability aspects

SDG7 (Affordable and Clean Energy), SDG11 (Sustainable Cities and Communities), SDG12 (Responsible Consumption and Production)