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Electrochemical hybrid battery models have major potential to enable advanced physics-based control, diagnostic, and prognostic features for next-generation lithium-ion battery management systems. This is due to the physical significance of…
Higher loading of active electrode materials is desired in batteries, especially those based on conversion reactions, for enhanced energy density and cost efficiency. However, increasing active material loading in electrodes can cause…
Battery management systems may rely on mathematical models to provide higher performance than standard charging protocols. Electrochemical models allow us to capture the phenomena occurring inside a lithium-ion cell and therefore, could be…
Compositionally complex ceramics (CCCs), including high-entropy ceramics (HECs) as a subclass, offer new opportunities of materials discovery beyond the traditional methodology of searching new stoichiometric compounds. Herein, we establish…
Fast and reliable validation of novel designs in complex physical systems such as batteries is critical to accelerating technological innovation. However, battery research and development remain bottlenecked by the prohibitively high time…
Advanced computational methods are being actively sought for addressing the challenges associated with discovery and development of new combinatorial material such as formulations. A widely adopted approach involves domain informed…
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…
The integration of machine learning (ML) into chemistry offers transformative potential in the design of molecules with targeted properties. However, the focus has often been on creating highly efficient predictive models, sometimes at the…
We compile data and machine learned models of solid Li-ion electrolyte performance to assess the state of materials discovery efforts and build new insights for future efforts. Candidate electrolyte materials must satisfy several…
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,…
Electrolyte is a very important part of rechargeable batteries such as lithium batteries. However, the electrolyte innovation is facing grand challenges due to the complicated solution chemistry and infinite molecular space (>1060 for small…
We consider basic and easily extendible transport formulations for lithium batteries consisting of an anode (Li-foil), a separator (polymer electrolyte), and a composite cathode (composed of electrolyte and intercalation particles). Our…
Molecular property prediction and generative design via deep learning models has been the subject of intense research given its potential to accelerate development of new, high-performance materials. More recently, these workflows have been…
An important objective of designing lithium-ion rechargeable battery cells is to maximize their rate performance without compromising the energy density, which is mainly achieved through computationally expensive numerical simulations at…
Solid-state electrolytes (SSEs) are attractive for next-generation lithium-ion batteries due to improved safety and stability but their low room-temperature ionic conductivity hinders practical application. Experimental synthesis and…
Next-generation high-efficiency Li-ion batteries require an electrolyte that is both safe and thermally stable. A possible choice for high performance all-solid-state Li-ion batteries is a liquid crystal, which possesses properties…
Lithium-ion batteries are used to store energy in electric vehicles. Physical models based on electro-chemistry accurately predict the cell dynamics, in particular the state of charge. However, these models are nonlinear partial…
We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as solid-state electrolytes in next-generation batteries. We start…
Designing lithium-ion batteries for long service life remains a challenge, as most cells are optimized for beginning-of-life metrics such as energy density, often overlooking how design and operating conditions shape degradation. This work…