Related papers: A continuous multiphase model for liquid metal bat…
Lithium-sulfur batteries (LSBs) represent one of the most promising next-generation energy storage technologies, offering exceptionally high energy densities. However, their widespread adoption remains hindered by challenges such as…
Computational modeling is vital for the fundamental understanding of processes in Li-ion batteries. However, capturing nanoscopic to mesoscopic phase thermodynamics and kinetics in the solid electrode particles embedded in realistic…
Understanding ion relaxation dynamics in overlapping electric double layers (EDLs) is critical for the development of efficient nanotechnology based electrochemical energy storage, electrochemomechanical energy conversion and…
We describe a phase-field model for the electrodeposition process that forms dendrites within metal-anode batteries. We derive the free energy functional model, arriving at a system of partial differential equations that describe the…
This manuscript explores recent advancements in solid-state sodium-based battery technology, particularly focusing on electrochemical performance and the challenges associated with developing efficient solid electrolytes. The replacement of…
Combining first-principles density functional method and crystal structure prediction techniques, we report a series of hexagonal two-dimensional (2D) transition metal borides (TMBs) including Sc2B2, Ti2B2, V2B2, Cr2B2, Y2B2, Zr2B2, and…
This paper presents the development of machine learning-enabled data-driven models for effective capacity predictions for lithium-ion batteries under different cyclic conditions. To achieve this, a model structure is first proposed with the…
Renewable energy is critical for combating climate change, whose first step is the storage of electricity generated from renewable energy sources. Li-ion batteries are a popular kind of storage units. Their continuous usage through…
Battery thermal management systems (BTMSs) are critical for efficient and safe operation of lithium-ion batteries (LIBs), especially for fast charging/discharging applications that generate significant heating within the cell. Forced…
Aqueous zinc-air batteries (ZABs) are a low-cost, safe, and sustainable technology for stationary energy storage. ZABs with pH-buffered near-neutral electrolytes have the potential for longer lifetime compared to traditional alkaline ZABs…
"Anode-free" lithium-metal batteries promise significantly higher energy density than conventional graphite-based lithium-ion batteries; however, lithium dendrite growth can lead to internal short circuits with associated safety risks.…
In the race to reduce global CO2 emissions and achieve net-zero, chemomechanics must play a critical role in the technological development of current and next-generation batteries to improve their energy storage capabilities and their…
Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades. In contrast, DFT modelling of explicit interfaces in…
As a new type of self-healing material, room-temperature liquid metal (LM) composed of Ga, In and Sn is a promising anode in lithium-ion batteries (LIBs). It is difficult to directly prepare an electrode slurry with pure LM. Here, the LM…
Next-generation lithium-ion batteries with silicon anodes have positive characteristics due to higher energy densities compared to state-of-the-art graphite anodes. However, the large volume expansion of silicon anodes can cause high…
In this contribution we are concerned with efficient model reduction for multiscale problems arising in lithium-ion battery modeling with spatially resolved porous electrodes. We present new results on the application of the reduced basis…
In this article, we derive a general form of local volume-averaging theory and apply it to a model of zinc-air conversion batteries. Volume-averaging techniques are frequently used for the macroscopic description of micro-porous electrodes.…
Li-ion batteries (LIBs) are the most widely used form of energy storage in mobile electronic devices and electric vehicles. Li-ion battery cathodes with the composition LiNixMnyCozO2 (NCMs) currently display some of the most promising…
Machine learning interatomic potentials (MLIPs) enable large-scale atomistic simulations but remain challenged in describing mixed-valence materials where charge ordering strongly influences thermodynamic stability. Here we investigate the…
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…