Related papers: A diffuse-interface model for predicting the evolu…
The lithium metal-solid-state electrolyte interface plays a critical role in the performance of solid-state batteries. However, operando characterization of the buried interface morphology in solid-state cells is particularly difficult…
Three-dimensional direct numerical simulation of electrolysis is applied to investigate the growth and detachment of bubbles at electrodes. The moving gas-liquid interface is modeled employing the VOF-based method. To ensure the accuracy of…
Nickel-rich layered oxides have been widely used as positive electrode materials for high-energy-density lithium-ion batteries, but their degradation has severely affected cell performance, in particular at a high voltage and temperature.…
For electron transport in parallel-plane semiconducting structures, a model is developed that unifies ballistic and diffusive transport and thus generalizes the Drude model. The unified model is valid for arbitrary magnitude of the mean…
We present a model for cell growth, division and packing under soft constraints that arise from the deformability of the cells as well as of a membrane that encloses them. Our treatment falls within the framework of diffuse interface…
Solid mixed conductors with significant ionic as well as electronic conduction play a pivotal role for mass transfer and storage as required in battery electrodes. Single-phase materials with simultaneously high electronic and ionic…
We study a phenomenological electropermeabilization model in a periodic medium representing biological tissue. Starting from a cell-level model describing the electric potential and the degree of porosity, we perform dimension analysis to…
Sodium-ion batteries have gained much interest over the past years and especially layered oxides are highly considered as cathodes for the next generation of batteries. However, there are still significant challenges to overcome in these…
The demand for lithium ion batteries (LIBs) on the market has gradually risen, with production increasing every year. To meet industrial needs, the development of digital twins designed to optimize LIB manufacturing processes is essential.…
We present a study of the solvation properties of model aqueous electrode interfaces. The exposed electrodes we study strongly bind water and have closed packed crystalline surfaces, which template an ordered water adlayer adjacent to the…
A novel Y-shaped membraneless flow-through electrolyzer is introduced to achieve a homogeneous electrochemical reaction across the entire electrode in a cost-efficient cell design with effective product separation. Numerical simulations of…
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.…
A rechargeable lithium metal battery (LMB), which uses metallic lithium at the anode, is among the most promising technologies for next generation electrochemical energy storage devices due to its high energy density, particularly when Li…
We have used molecular simulation and methods of importance sampling to study the thermodynamics and kinetics of ionic charge separation at a liquid water-metal interface. We have considered this process using canonical examples of two…
A two-dimensional small bias model has been developed for a patterned metal current collector $|$ mixed oxygen ion and electronic conductor (MIEC) $|$ patterned metal current collector electrochemical cell in a symmetric gas environment.…
Electrode morphology critically determines the stability and efficiency of lithium metal anodes, yet no predictive framework has explained how measurable parameters control deposition. Here we introduce the first theoretical model of…
We report a multiscale modeling study for charged cylindrical nanopores using three modeling levels that include (1) an all-atom explicit-water model studied with molecular dynamics (MD), and reduced models with implicit water containing…
A diffuse-interface model for microstructure with an arbitrary number of components and phases was developed from basic thermodynamic and kinetic principles and formalized within a variational framework. The model includes a composition…
A variational theory is developed to study electrolyte solutions, composed of interacting point-like ions in a solvent, in the presence of dielectric discontinuities and charges at the boundaries. Three important and non-linear…
The nanoscopic mass and charge distribution within the double layer at electrified interfaces plays a key role in electrochemical phenomena of huge technological relevance for energy production and conversion. However, in spite of its…