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Advanced battery management systems rely on mathematical models to guarantee optimal functioning of Lithium-ion batteries. The Pseudo-Two Dimensional (P2D) model is a very detailed electrochemical model suitable for simulations. On the…
We present an approach to derive effective shell-model interactions from microscopic nuclear forces. The similarity-transformed coupled-cluster Hamiltonian decouples the single-reference state of a closed-shell nucleus and provides us with…
State of health (SOH) estimation for lithium-ion battery modules with cells connected in parallel is a challenging problem, especially with cell-to-cell variations. Incremental capacity analysis (ICA) and differential voltage analysis (DVA)…
Polymer electrolytes (PEs) are promising candidates for use in next-generation high-voltage batteries, as they possess advantageous elastic and electrochemical properties. However, PEs still suffer from low ionic conductivity and need to be…
The rapid evolution of quantum computing hardware opens up new avenues in the simulation of energy materials. Today's quantum annealers are able to tackle complex combinatorial optimization problems. A formidable challenge of this type is…
Solid state batteries can be built based on thiophosphate electrolytes such as beta-Li3PS4. For the preparation of these electrolytes, various solvent-based routes have been reported. For recycling of end-of-life solid state batteries based…
Most mathematical models of the transport of charged species in battery electrodes require a constitutive relation describing intercalation of Lithium, which is a reversible process taking place on the interface between the electrolyte and…
As all-solid-state batteries (SSBs) develop as an alternative to traditional cells, a thorough theoretical understanding of driving forces behind battery operation is needed. We present a fully first-principles-informed model of potential…
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…
Exploiting many-body interaction and critical phenomena to improve the performance of quantum batteries is an emerging and promising line of research. A central question in this direction is whether quantum phase transitions can enhance the…
In this work a 1D finite volume based model using coupled meshes is introduced to capture potential and species distribution throughout the discharge process in a lithium bismuth liquid metal battery while neglecting hydrodynamic effects,…
We propose a linear-combination-of-pseudo-atomic-orbitals scheme for a finite electric field method based on the modern theory of polarization. We derive the matrix elements of the effective potential for the field and the corresponding…
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…
Modelling the temperature of Electric Vehicle (EV) batteries is a fundamental task of EV manufacturing. Extreme temperatures in the battery packs can affect their longevity and power output. Although theoretical models exist for describing…
Mathematical models of capacity fade can reduce the time and cost of lithium-ion battery development and deployment, and growth of the solid-electrolyte interphase (SEI) is a major source of capacity fade. Experiments in Part I reveal…
We present a porous electrode model for lithium-ion batteries using Butler--Volmer reaction kinetics. We model lithium concentration in both the solid and fluid phase along with solid and liquid electric potential. Through asymptotic…
Fluctuating-charge models are computationally efficient methods of treating polarization and charge-transfer phenomena in molecular mechanics and classical molecular dynamics simulations. They are also theoretically appealing as they are…
Discontinuous solid-solid phase transformations play a pivotal role in determining properties of rechargeable battery electrodes. By leveraging operando Bragg Coherent Diffractive Imaging (BCDI), we investigate the discontinuous phase…
Differential Phase Contrast (DPC) imaging, in which deviations in the bright field beam are in proportion to the electric field, has been extensively studied in the context of pure elastic scattering. Here we discuss differential phase…
Isotope shifts in the nuclear charge radius of even and odd calcium isotopes are calculated within the nuclear shell model. The model space includes all configurations of nucleons in the $2s, 1d_{3/2}, 1f_{7/2}, {\rm and} ~2p_{3/2}$ orbits.…