Related papers: Smoothed Boundary Method Framework for Electrochem…
We introduce EChemDID, a model to describe electrochemical driving force in reactive molecular dynamics simulations. The method describes the equilibration of external electrochemical potentials (voltage) within metallic structures and…
A novel numerical formulation for solving fluid-structure interaction (FSI) problems is proposed where the fluid field is spatially discretized using smoothed particle hydrodynamics (SPH) and the structural field using the finite element…
This study evaluates numerical discretization methods for the Single Particle Model (SPM) used in electrochemical modeling. The methods include the Finite Difference Method (FDM), spectral methods, Pad\'e approximation, and parabolic…
The biggest challenge for the commercialization of layered structured nickel rich lithium transition metal oxide cathode is the capacity and voltage fading. Resolving this problem over the years follows an incremental progress. In this…
This paper presents the Battery Modelling Toolbox (BattMo), a flexible finite volume continuum modelling framework in MATLAB\textsuperscript{\textregistered} (\citeproc{ref-MATLAB}{The MathWorks Inc., 2025}) for simulating the performance…
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 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…
It is well-known that the microstructure of electrodes in lithium-ion batteries strongly affects their performance. Vice versa, the microstructure can exhibit strong changes during the usage of the battery due to aging effects. For a better…
Microstructure often dictates materials performance, yet it is rarely treated as an explicit design variable because microstructure is hard to quantify, predict, and optimize. Here, we introduce an image centric, closed-loop framework that…
This paper presents an improved immersed moving boundary model (IBM) for solving complex fluid-particle interactions in a coupled lattice Boltzmann method (LBM) and an adhesive discrete element method (DEM), using the "partially saturated…
Electrochemical phenomena in biology often unfold in confined geometries where micrometer- to millimeter-scale domains coexist with nanometer-scale interfacial diffuse charge layers. We analyze a model lipid membrane-electrolyte system…
Hybrid quantum mechanics / molecular mechanics (QM/MM) models successfully describe the properties of biological macromolecules. However, most QM/MM methodologies are constrained to unrealistic gas phase models, thus limiting their…
All-solid-state batteries (ASSBs) offer a promising route to safer batteries with superior energy density compared to conventional Li-ion batteries (LIBs). However, the design of the composite cathode and optimization of the underlying…
The Scaled Boundary Finite Element Method is a novel semi-analytical method jointly developed by Chongmin Song and John P Wolf to solve problems in elastodynamics and allied problems in civil engineering. This novel method has been recently…
The unavailability of accurate boundary treatment methods for compressible Smoothed Particle Hydrodynamics (SPH) severely limits its ability to simulate flows in and around bodies. To this end, challenges specific to compressible flows with…
Extracting the Hamiltonian of interacting quantum-information processing systems is a keystone problem in the realization of complex phenomena and large-scale quantum computers. The remarkable growth of the field increasingly requires…
Understanding the behavior of biomolecules such as proteins requires understanding the critical influence of the surrounding fluid (solvent) environment--water with mobile salt ions such as sodium. Unfortunately, for many studies, fully…
In order to achieve a better understanding of degradation processes in lithium-ion batteries, the modelling of cell dynamics at the mircometer scale is an important focus of current mathematical research. These models lead to…
Pseudocapacitors are energy-storage devices characterized by fast and reversible redox reactions that enable them to store large amounts of electrical energy at high rates. We simulate the response of pseudocapacitive electrodes under…
A deep learning model is employed to address the challenging problem of V2O5 nanoparticle segmentation and the correlation between the chemical composition and the geometrical features of lithiated V2O5 nanoparticles as an exemplar of a…