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Efficient and accurate prediction of Multiphysics evolution across diverse cell geometries is fundamental to the design, management and safety of lithium-ion batteries. However, existing computational frameworks struggle to capture the…
Liquid metal batteries (LMBs) are a promising alternative for large-scale stationary energy storage for renewable applications. Using high-abundance electrode materials such as Sodium and Zinc is highly desirable due to their low cost and…
Porous electrode theory, pioneered by John Newman and collaborators, provides a useful macroscopic description of battery cycling behavior, rooted in microscopic physical models rather than empirical circuit approximations. The theory…
The increasing complexity and scale of photonic and electromagnetic devices demand efficient and accurate numerical solvers. In this work, we develop a parallel overlapping domain decomposition method (DDM) based on the finite-difference…
This paper presents a scalable and robust solver for a cell-by-cell poroelasticity model, describing the mechanical interactions between brain cells embedded in extracellular space. Explicitly representing the complex cellular shapes, the…
The early prediction of battery life (EPBL) is vital for enhancing the efficiency and extending the lifespan of lithium batteries. Traditional models with fixed architectures often encounter underfitting or overfitting issues due to the…
We reformulate and extend porous electrode theory for non-ideal active materials, including those capable of phase transformations. Using principles of non-equilibrium thermodynamics, we relate the cell voltage, ionic fluxes, and Faradaic…
In recent years there has been a major interest in developing all solid state batteries, for the sake of safety (issues due to toxic and flammable organic liquid electrolytes are well known) as well as of high energy density…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
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…
Ion partitioning between different compartments (\emph{e.g.} a porous material and a bulk solution reservoir), known as Donnan equilibrium, plays a fundamental role in various contexts such as energy, environment, or water treatment. The…
Semiconductor devices are scaled down to the level which constituent materials are no longer considered continuous. To account for atomistic randomness, surface effects and quantum mechanical effects, an atomistic modeling approach needs to…
Present theories of irreversible energy losses and heat generation within Li-ion cells are unsatisfactory because they are not compatible with energy conservation. This work aims to provide a consistent theoretical treatment of energy…
We present a 3D finite element solver for the nonlinear Poisson-Nernst-Planck (PNP) equations for electrodiffusion, coupled to the Stokes system of fluid dynamics. The model serves as a building block for the simulation of macromolecule…
The complex electrochemical behavior of lithium-ion batteries results in non-linear dynamics and appropriate modeling of this non-linear dynamical system is of interest for better management and control. In this work, we proposed a family…
Unfitted finite element methods, e.g., extended finite element techniques or the so-called finite cell method, have a great potential for large scale simulations, since they avoid the generation of body-fitted meshes and the use of graph…
The performance of modern lithium-sulfur (Li/S) battery systems critically depends on the electrolyte and solvent compositions. For fundamental molecular insights and rational guidance of experimental developments, efficient and…
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…
This paper proposes a new equivalent circuit model for rechargeable batteries by modifying a double-capacitor model proposed in [1]. It is known that the original model can address the rate capacity effect and energy recovery effect…
Development of highly scalable and robust algorithms for large-scale CFD simulations has been identified as one of the key ingredients to achieve NASA's CFD Vision 2030 goals. In order to improve simulation capability and to effectively…