Related papers: A continuous multiphase model for liquid metal bat…
The Zintl-Klemm concept has long been used to explain and predict the bonding, and thereby the structures, of crystalline solid-state materials. We apply this concept to the amorphous state, examining as an example the diverse disordered…
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…
Understanding degradation processes in lithium ion batteries is essential for improving long term performance and advancing sustainable energy technologies. Tin selenide (SnSe) has emerged as a promising anode material due to the high…
Lithium-ion battery packs are usually composed of hundreds of cells arranged in series and parallel connections. The proper functioning of these complex devices requires suitable Battery Management Systems (BMSs). Advanced BMSs rely on…
We investigate the modeling and simulation of ionic transport and charge conservation in lithium-ion batteries (LIBs) at the microscale. It is a multiphysics problem that involves a wide range of time scales. The associated computational…
Lithium diffusion in solid-state battery anodes occurs through thermally activated hops between metastable sites often separated by large energy barriers, making such events rare on ab initio molecular dynamics (AIMD) timescales. Here, we…
Capacity degradation of lithium-ion batteries under long-term cyclic aging is modelled via a flexible sigmoidal-type regression set-up, where the regression parameters can be interpreted. Different approaches known from the literature are…
Multivalent batteries are an energy storage technology with the potential to surpass lithium-ion batteries, however their performance has been limited by the low voltages and poor solid-state ionic mobility of available cathodes. A…
Achieving rapid and stable energy storage in quantum batteries (QBs) remains a key challenge, particularly under strong system-environment coupling where non-Markovian effects become prominent. While most previous studies focus on weak…
A one-dimensional, dynamic, two-phase, isothermal model of proton exchange membrane fuel cell systems using a finite-difference approach has been developed. This model balances the simplicity of lumped-parameter models with the detailed…
Generation of thermal convection flow in the liquid metal battery, a device recently proposed as a promising solution for the problem of the short-term energy storage, is analyzed using a numerical model. It is found that convection caused…
All-solid-state batteries are currently developed at high pace and show a strong potential for market introduction within the next years. Though their performance has improved considerably over the last years, investigation of their…
This study presents a comprehensive Multiphysics model for zinc-ion batteries (ZIBs), incorporating electrochemical aspects. The model integrates the mass transport of Zn2+ ions, charge transfer, and solid diffusion to predict performance…
Solid-state lithium batteries possess numerous advantages, such as high energy density, excellent cycle stability, superior mechanical strength, non-flammability, enhanced safety, and extended service life. These characteristics make them…
As environmental concerns mostly drive the electrification of our economy and the corresponding increase in demand for battery storage systems, information about the potential environmental impacts of the different battery systems is…
A major challenge in the development of new battery materials is understanding their fundamental mechanisms of operation and degradation. Their microscopically inhomogeneous nature calls for characterization tools that provide operando and…
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…
This paper presents a novel battery modeling framework based on the enhanced single particle model (ESPM) to account for degradation mechanisms of second-life batteries. While accounting for the transport and electrochemical phenomena in…
Transition-metal compounds pose serious challenges to first-principles calculations based on density-functional theory (DFT), due to the inability of most approximate exchange-correlation functionals to capture the localization of valence…
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.…