Related papers: A conservative and efficient model for grain bound…
The Poisson-Boltzmann equation offers an efficient way to study electrostatics in molecular settings. Its numerical solution with the boundary element method is widely used, as the complicated molecular surface is accurately represented by…
All solid state batteries are claimed to be the next-generation battery system, in view of their safety accompanied by high energy densities. A new advanced, multiscale compatible, and fully three dimensional model for solid electrolytes is…
Non-equilibrium electrochemistry raises new challenges for atomistic simulation: we need to perform molecular dynamics for the nuclear degrees of freedom with an explicit description of the electrons, which in turn must be free to enter and…
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,…
Designing optimal formulations is a major challenge in developing electrolytes for the next generation of rechargeable batteries due to the vast combinatorial design space and complex interplay between multiple constituents. Machine…
Li$_6$PS$_5$Cl is a promising candidate for the solid electrolyte in all-solid-state Li-ion batteries. In applications, this material is in a polycrystalline state with grain boundaries (GBs) that can affect ionic conductivity. While…
Computing the grain boundary (GB) counterparts to bulk phase diagrams represents an emerging research direction. Using a classical embrittlement model system Ga-doped Al alloy, this study demonstrates the feasibility of computing…
Early degradation prediction of lithium-ion batteries is crucial for ensuring safety and preventing unexpected failure in manufacturing and diagnostic processes. Long-term capacity trajectory predictions can fail due to cumulative errors…
We build a transient multidimensional multiphysical model based on continuum theories, involving the coupled mechanical, thermal and electrochemical phenomena occurring simultaneously in the discharge or charge of lithium-ion batteries. The…
A singularly perturbed phase field model used to model lithium-ion batteries including chemical and elastic effects is considered. The underlying energy is given by $$I_\epsilon [u,c ] := \int_\Omega \left( \frac{1}{\epsilon} f(c) +…
Next-generation lithium-ion batteries with silicon anodes have positive characteristics due to higher energy densities compared to state-of-the-art graphite anodes. However, the large volume expansion of silicon anodes can cause high…
In this article, we derive and discuss a physics-based model for impedance spectroscopy of lithium batteries. Our model for electrochemical cells with planar electrodes takes into account the solid-electrolyte interphase (SEI) as porous…
Electrostatic forces play many important roles in molecular biology, but are hard to model due to the complicated interactions between biomolecules and the surrounding solvent, a fluid composed of water and dissolved ions. Continuum model…
Dust grains play a major role in many astrophysical contexts. They affect the chemical, magnetic, dynamical, and optical properties of their environment, from galaxies down to the interstellar medium, star-forming regions, and…
Cell inconsistency within a lithium-ion battery system poses a significant challenge in maximizing the system operational time. This study presents an optimization-driven active balancing method to minimize the effects of cell inconsistency…
The interplay between the diffusion-controlled dynamics of a solidification front and the trajectory of a grain boundary groove at the solid-liquid interface is studied by means of thin-sample directional solidification experiments of a…
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…
Modeling the chemical, electric, and thermal transport as well as phase transitions and the accompanying mesoscale microstructure evolution within a material in an electronic device setting involves the solution of partial differential…
The grain boundary segregation of the Co-free pristine spinel LiNi0.5Mn1.5O4 cathode material has been studied by transmission electron microscopy and atom probe tomography. The segregation of Mn and the depletion of Ni at grain boundaries…
In this contribution we are concerned with efficient model reduction for multiscale problems arising in lithium-ion battery modeling with spatially resolved porous electrodes. We present new results on the application of the reduced basis…