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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,…
Understanding the response of the surface of metallic solids to external electric field sources is crucial to characterize electrode-electrolyte interfaces. Continuum electrostatics offer a simple description of the induced charge density…
Continuum solvation models are becoming increasingly relevant in condensed matter simulations, allowing to characterize materials interfaces in the presence of wet electrified environments at a reduced computational cost with respect to all…
Triboelectric charging of insulating particles through contact is critical in diverse physical and engineering processes, from dust storms and volcanic eruptions to industrial powder handling. However, many experiments over the years have…
To understand the electronic shell- and supershell-structure in large metal clusters we have performed self-consistent calculations in the homogeneous, spherical jellium model for a variety of different materials. A scaling analysis of the…
Stratocumulus clouds cover about a fifth of Earths surface, and due to their albedo and low-latitude location, they have a strong effect on Earths radiation budget. Previous studies using Large Eddy Simulations have shown that multiple…
The rapid charging and/or discharging of electrochemical cells can lead to localized depletion of electrolyte concentration. This depletion can significantly impact the system's time dependent resistance. For systems with porous electrodes,…
Liquid metal batteries are possible candidates for large scale energy storage offering a possible breakthrough of intermittent wind and solar energy exploitations. The major concern over their practical implementation is the operation at…
In this paper a spatially resolved, fully self-consistent SSC model is presented. The observable spectral energy distribution (SED) evolves entirely from a low energetic delta distribution of injected electrons by means of the implemented…
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.…
This paper presents a novel diffuse-interface electrochemical model that simultaneously simulates the evolution of the metallic negative electrode and interfacial voids during the stripping and plating processes in solid-state batteries.…
Lithium-sulfur (Li-S) batteries have become one of the most attractive alternatives over conventional Li-ion batteries due to their high theoretical specific energy density (2500 Wh/kg for Li-S vs. $\sim$250 Wh/kg for Li-ion). Accurate…
Understanding the electrical double layer (EDL), i.e, the distribution of electrolyte at an electrified interface, in concentrated electrolytes is important for various technologies, such as supercapacitors, batteries and electrocatalysis.…
Lithium-ion batteries are used to store energy in electric vehicles. Physical models based on electro-chemistry accurately predict the cell dynamics, in particular the state of charge. However, these models are nonlinear partial…
A common thread in designing electrochemically-based renewable energy devices comprises materials that exploit nano-scale morphologies, e.g., supercapacitors, batteries, fuel cells, and bulk heterojunction organic photovoltaics. In these…
Achieving Li-S batteries' promise of significantly higher gravimetric energy density and lower cost than Li-ion batteries requires researchers to delineate the most important factors affecting the performance of this technology. By encoding…
In mathematical models of lithium-ion batteries, the highly heterogeneous porous electrodes are frequently approximated as comprising spherical particles of uniform size, leading to the commonly-used single-particle model (SPM) when…
This paper examines the problem of estimating the parameters of a Lithium-Sulfur (LiS) battery from experimental cycling data. LiS batteries are attractive compared to traditional Lithium-Ion batteries, thanks largely to their potential to…
We formulate the continuum field equations and constitutive equations that govern deformation, stress, and electric current flow in a Li-ion half-cell. The model considers mass transport through the system, deformation and stress in the…
Lithium halides with the general formula Li$_x$M$_y$X$_6$, where M indicates transition metal ions and X halide anions are very actively studied as solid-state electrolytes, because of relatively low cost, high stability and Li…