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High-throughput computing (HTC) is a pivotal asset in many scientific fields, such as biology, material science and machine learning. Applying HTC to the complex physics-based degradation models of lithium-ion batteries enables efficient…
Rechargeable battery electrodes have highly complex microstructures, consisting of nonuniform electrode particles, tortuous electrolyte channels, and irregular particle-electrolyte interfaces. Moreover, the electrochemical processes involve…
All-solid-state batteries are seen as promising candidates to replace conventional batteries with liquid electrolytes in many applications. However, they are not yet feasible for many relevant applications. One particular question of…
The primary goal of the EuroHPC JU project SCALABLE is to develop an industrial Lattice Boltzmann Method (LBM)-based computational fluid dynamics (CFD) solver capable of exploiting current and future extreme scale architectures, expanding…
Energy efficient, safe and reliable Li-ion batteries (LIBs) are required for a wide range of applications. Charging capabilities of thick electrodes still holding their stored high-energy is a most desirable characteristic in future…
The rapid spread of Lithium-ions batteries (LiBs) for electric vehicles calls for the development of accurate physical models for Battery Management Systems (BMSs). In this work, the electrochemical Single Particle Model (SPM) for a…
Operando microscopy has unveiled key mechanistic insights in battery materials during early cycling, but long-term characterization to unveil material evolution, degradation, and failure remain limited. To address this gap, we develop a…
We present a simulation workflow for efficient investigations of the interplay between 3D lithium-ion electrode microstructures and electrochemical performance, with emphasis on lithium plating. Our approach addresses several challenges.…
Higher energy density and longer lifetime are the requirements for next-generation lithium-ion batteries. A promising anode material is silicon, which offers high specific capacity, but its significant volume change during lithiation and…
High-performance computing (HPC) is essential for tackling complex computational problems across various domains. As the scale and complexity of HPC applications continue to grow, the need for scalable systems and software architectures…
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…
This article examines the problem of Lithium-Sulfur (Li-S) battery state estimation. Such estimation is important for the online management of this energy-dense chemistry. The literature uses equivalent circuit models (ECMs) for Li-S state…
Li-ion battery degradation processes are multi-scale, heterogeneous, dynamic and involve multiple cell components through cross talk mechanisms. Correlated operando characterization capable of measuring several key parameters are needed to…
In this paper, a core-shell enhanced single particle model for iron-phosphate battery cells is formulated, implemented, and verified. Starting from the description of the positive and negative electrodes charge and mass transport dynamics,…
Considering the expanding useofembedded devices equipped with rechargeable batteries, especially Li-ionbatteries that have higher power and energy density, the battery management systemis becomingincreasingly important. Infact,…
A comprehensive understanding of interactions between cathode, electrolyte, anode, and packaging during battery operation is crucial for advancing performances but remains overlooked due to the lack of characterisation technics capable of…
In this article, we continue our mathematical study of organic solar cells (OSCs) and propose a two-scale (micro- and macro-scale) model of heterojunction OSCs with interface geometries characterized by an arbitrarily complex morphology.…
Low Earth Orbit (LEO) satellite constellations in the 6G era are evolving into intelligent in-orbit computational platforms, forming Space Computing Power Networks (SCPNs) to deliver global-scale computing services. However, the intensive…
Non-destructive determination of lithium distribution in a working battery is key for addressing both efficiency and safety issues. Although various techniques have been developed to map the lithium distribution in electrodes, these methods…
A new superstructure of layered pristine LiNiO2 (LNO) was obtained optimizing a large supercell of the 166 space group, the one observed experimentally by XRD, and relaxing both cell parameters and internal positions. The crystal structure…