Solid Polymer ElectrolytE Discovery (SPEED)

Background  

Solid-state batteries (SSBs) are emerging and sustainable technologies that will challenge the dominating Li-ion battery (LiB) within the next 5–10 years. The electrolyte is the key component that differentiates SSBs from current LiB technologies. The most promising electrolytes for SSBs, such as those used in electric vehicles (EVs), are solid polymer electrolytes (SPEs). Discovering novel SPEs of high conductivity, high transference number, good mechanical strength, and chemical/electrochemical stability with new AI-powered computational methods is the overarching goal of this 5-year project.  

Research question  

In this NEST project, three leading research groups from complementary research areas aim to combine their expertise to develop new AI-driven computational tools with experiment-in-the-loop for the efficient discovery of novel SPEs. 

Aim  

This NEST project aims to develop an autonomous virtual lab with experiment-in-the-loop. This is a paradigm shift compared to the popular self-driving labs with robotic techniques. The chemical space can be explored much more efficiently by generative AI and high-throughput non-equilibrium molecular dynamics simulation methods. The experiment-in-the-loop component is indispensable for obtaining high-quality data for validation purposes and establishing correlations between proxy properties and target properties. 

Synergy and Team  

This desired synergy is only made possible by joining forces of three complementary groups as one team: Theory of Electrochemistry and Computation (TeC group, Zhang, Uppsala), AI for Molecular Engineering (AIME group, Mercado, Chalmers), and Polymer Used in Batteries (PUB group, Brandell, Uppsala). A unique intersection between generative AI, molecular simulation, and experimentation for battery design sets apart this NEST project and proposes a promising network for internationally leading Molecular and Materials AI in Sweden, interesting to both WISE and WASP. 

Sustainability aspects  

The potential social benefits of the project will appeal, especially, to accelerating the realization of four UN Sustainable Development Goals (SDGs), despite potential conflicts with the other two SDGs. In short, polymer electrolyte-based SSBs that will last longer, waste little energy during conversion, and are based on non-toxic and safe components, will constitute key and recyclable components for a more sustainable energy system.