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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,…
Nanostructured Si is the most promising high-capacity anode material to substantially increase the energy density of Li-ion batteries. Among the remaining challenges is its low rate capability as compared to conventional materials. To…
High-energy-density lithium metal batteries require electrolytes that enable fast ion transport and form a stable solid-electrolyte interphase (SEI) to sustain high-rate cycling, a process that remains challenging to capture experimentally.…
Understanding the solvation structure of electrolytes is critical for optimizing the electrochemical performance of rechargeable batteries, as it directly influences properties such as ionic conductivity, viscosity, and electrochemical…
The growth of lithium dendrites significantly impacts the performance and safety of rechargeable batteries, leading to short circuits and capacity degradation. This study proposes a Residual Connection-Enhanced ConvLSTM model to predict…
Liquid metal batteries (LMBs) are discussed today as a cheap grid scale energy storage, as required for the deployment of fluctuating renewable energies. Built as a stable density stratification of two liquid metals separated by a thin…
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…
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…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
Liquid metals are central to energy-storage and nuclear technologies, yet quantitative knowledge of their thermophysical properties remains limited. While atomistic simulations offer a route to computing liquid properties directly from…
The fundamental quantity governing the mechanical and thermodynamic properties of a crystalline solid is its electronic charge density. Yet, its direct use for the rapid prediction of materials properties remains challenging due to its high…
The argyrodite sulfides are getting more and more attractive as highly promising solid-state electrolytes (SSEs) for high-performance all-solid-state batteries (ASSBs), owing to their high ionic conductivity, adequate plasticity, and decent…
Lithium-based disordered rocksalts (LDRs), which are an important class of cathodes for advanced Li-ion batteries, represent a complex chemical and configurational space for conventional density functional theory (DFT)-based high-throughput…
Lithium metal penetrations through the liquid-electrolyte-wetted porous separator and solid electrolytes are a major safety concern of next-generation rechargeable metal batteries. The penetrations were frequently discovered to occur…
Lithium thiophosphates (LPS) with the composition (Li$_2$S)$_x$(P$_2$S$_5$)$_{1-x}$ are among the most promising prospective electrolyte materials for solid-state batteries (SSBs), owing to their superionic conductivity at room temperature…
Accurately predicting aging of lithium-ion batteries would help to prolong their lifespan, but remains a challenge owing to the complexity and interrelation of different aging mechanisms. As a result, aging prediction often relies on…
LiMn2O4 (LMO), cathodes present large stability when cycled in aqueous electrolytes, contrasting its behavior in conventional organic electrolytes in Lithium-ion batteries (LIBs). To elucidate the mechanisms underlying this distinctive…
Solid polymer electrolytes for lithium batteries promise improvements in safety and energy density if their conductivity can be increased. Nanostructured block copolymer electrolytes specifically have the potential to provide both good…
Computational modeling of the manufacturing process of Lithium-Ion Battery (LIB) composite electrodes based on mechanistic approaches, allows predicting the influence of manufacturing parameters on electrode properties. However, ensuring…
Li$_6$PS$_5$Cl is a promising candidate for the solid electrolyte in all-solid-state Li-ion batteries. In applications, this material is in a polycrystalline state with grain boundaries (GBs) that can affect ionic conductivity. While…