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Advancements in lithium battery technology heavily rely on the design and engineering of electrolytes. However, current schemes for molecular design and recipe optimization of electrolytes lack an effective computational-experimental closed…
Liquid electrolytes are critical components of next-generation energy storage systems, enabling fast ion transport, minimizing interfacial resistance, and ensuring electrochemical stability for long-term battery performance. However,…
Innovations in batteries take years to formulate and commercialize, requiring extensive experimentation during the design and optimization phases. We approached the design and selection of a battery electrolyte through a black-box…
Designing optimal formulations is a major challenge in developing electrolytes for the next generation of rechargeable batteries due to the vast combinatorial design space and complex interplay between multiple constituents. Machine…
Solid polymer electrolytes hold significant promise as materials for next-generation batteries due to their superior safety performance, enhanced specific energy, and extended lifespans compared to liquid electrolytes. However, the…
We present high-quality reference data for two fundamentally important groups of molecular properties related to a compound's utility as a lithium battery electrolyte. The first property is energy changes associated with charge excitations…
Electrolytes mediate interactions between the cathode and anode and determine performance characteristics of batteries. Mixtures of multiple solvents are often used in electrolytes to achieve desired properties, such as viscosity,…
Aqueous batteries play an increasingly important role for the development of sustainable and safety-prioritised energy storage solutions. Compared to conventional lithium-ion batteries, the cell chemistry in aqueous batteries share many…
Electrolytes play a critical role in designing next-generation battery systems, by allowing efficient ion transfer, preventing charge transfer, and stabilizing electrode-electrolyte interfaces. In this work, we develop a differentiable…
High-throughput computational materials discovery has promised significant acceleration of the design and discovery of new materials for many years. Despite a surge in interest and activity, the constraints imposed by large-scale…
Electrolyte design is critical for enabling next-generation batteries with higher energy densities. Hydrofluoroether (HFE) solvents have drawn a lot of attention as the electrolytes based on HFEs showed great promise to deliver highly…
High-concentration aqueous electrolytes have shown promise as candidates for a safer, lower-cost battery system. Ionic conductivity is a key property required in high performing electrolytes; the Advanced Electrolyte Model (AEM) has…
Li-Ion Solid-State Electrolytes (Li-SSEs) are a promising solution that resolves the critical issues of conventional Li-Ion Batteries (LIBs) such as poor ionic conductivity, interfacial instability, and dendrites growth. In this study, a…
The use of transition group metals in electric batteries requires extensive usage of critical elements like lithium, cobalt and nickel, which poses significant environmental challenges. Replacing these metals with redox-active organic…
Electrolyte design plays an important role in the development of lithium-ion batteries and sodium-ion batteries. Battery electrolytes feature a large design space composed of different solvents, additives, and salts, which is difficult to…
The development of material acceleration platforms in battery research requires integrating complementary techniques and correlating heterogeneous experimental datasets. Here, this challenge is tackled in a large-scale multimodal program…
Artificial intelligence (AI) has emerged as a tool for discovering and optimizing novel battery materials. However, the adoption of AI in battery cathode representation and discovery is still limited due to the complexity of optimizing…
Polymer electrolytes are promising candidates for the next generation lithium-ion battery technology. Large scale screening of polymer electrolytes is hindered by the significant cost of molecular dynamics (MD) simulation in amorphous…
Development of efficient and high-performing electrolytes is crucial for advancing energy storage technologies, particularly in batteries. Predicting the performance of battery electrolytes rely on complex interactions between the…
With the rapid development of energy storage technology, high-performance solid-state electrolytes (SSEs) have become critical for next-generation lithium-ion batteries. These materials require high ionic conductivity, excellent…