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This paper presents the implementation of the eXtended Finite Element Method (XFEM) in the general-purpose commercial software package COMSOL Multiphysics for multi-field thermo-hydro-mechanical problems in discontinuous porous media. To…
Electrolytes play a critical role in designing next-generation battery systems, by allowing efficient ion transfer, preventing charge transfer, and stabilizing electrode-electrolyte interfaces. In this work, we develop a differentiable…
The unified 3D phase-field model for the description of the lithium-ion cell as a whole is developed. The model takes into account the realistic distribution of particles in porous electrodes, percolative transport of ions, and the…
The paper introduces an adaptive version of the stabilized Trace Finite Element Method (TraceFEM) designed to solve low-regularity elliptic problems on level-set surfaces using a shape-regular bulk mesh in the embedding space. Two…
The morphogenesis of cells and tissues involves an interplay between chemical signals and active forces on their surrounding surface layers. The complex interaction of hydrodynamics and material flows on such active surfaces leads to…
Limited-angle electron tomography aims to reconstruct 3D shapes from 2D projections of Transmission Electron Microscopy (TEM) within a restricted range and number of tilting angles, but it suffers from the missing-wedge problem that causes…
Metals exhibit nonequilibrium electron and lattice subsystems at transient times following femtosecond laser excitation. In the past four decades, various optical spectroscopy and time-resolved diffraction methods have been used to study…
A three-dimensional simulation model is proposed here to study the erosive wear of structure caused by solid particles, which accounts for the accumulation of surface deformation and degradation during the erosion process. Although there…
We propose a numerical method for fluid deformable surfaces governed by surface Stokes flow and Helfrich bending energy under active growth, aiming to model shape evolution of the epithelium in developmental processes. To prevent…
Modeling microstructure evolution in electrochemical systems is vital for understanding the mechanism of various electrochemical processes. In this work, we propose a general phase field framework that is fully variational and thus…
The structure of dilute electrolyte solutions close to a surface carrying a spatially inhomogeneous surface charge distribution is investigated by means of classical density functional theory (DFT) within the approach of fundamental measure…
Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes for energy conversion and storage. The homogeneous background…
This paper presents an improved version of the previously proposed self-consistent drift-diffusion-reaction model correcting for non-physical behavior at longer time scales. To this end a novel boundary condition is employed that takes into…
The modelling of electrokinetic flows is a critical aspect spanning many industrial applications and research fields. This has introduced great demand in flexible numerical solvers to describe these flows. The underlying phenomena are…
Accurate and efficient simulation of excited state properties is an important and much aspired cornerstone in the study of adsorbate dynamics on metal surfaces. To this end, the recently proposed linear expansion \Delta Self-Consistent…
Conversion cathode materials are gaining interest for secondary batteries due to their high theoretical energy and power density. However, practical application as a secondary battery material is currently limited by practical issues such…
The interface plays a critical role in electrochemical systems, driving the development of various theories to investigate properties at nanoscale and microscale levels, including the electrictrochemical double layer (EDL) theory and…
Oxidative decomposition of organic-solvent-based liquid electrolytes at cathode material interfaces has been identified as a main reason for rapid capacity fade in high-voltage lithium ion batteries. The evolution of "cathode electrolyte…
Polymer electrolytes are intensely investigated for use as solid electrolytes in next generation lithium-ion and lithium-metal batteries. However, little is known about the structural and dynamical properties of polymer electrolytes close…
Despite the long history of electrochemistry, there is a lack of quantitative algorithms that rigorously correlate experiment with theory. Electrochemical modeling has had advanced across empirical, analytical, numerical, and data-driven…