Related papers: Basic and extendable framework for effective charg…
In this article the Butler-Volmer equation used in describing Lithium-ion (Li-ion) batteries is discussed. First, a complete mathematical model based on a macro-homogeneous approach developed by Neuman is presented. Two common mistakes…
We show that by integrating out the electric field and incorporating proper boundary conditions, a semiclassical Boltzmann equation can describe electron transport properties, continuously from the diffusive to ballistic regimes. General…
We demonstrate the role of selectivity variation in the structure of the non-equilibrium extended space-charge using 1D analytic and 2D numerical Poisson-Nernst-Planck models for the electro- diffusive transport of a symmetric electrolyte.…
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…
A microscopic theory for cation diffusion in polymer electrolytes is presented. Based on a thorough analysis of molecular dynamics simulations on PEO with LiBF$_4$ the mechanisms of cation dynamics are characterised. Cation jumps between…
Understanding the evolution of the physicochemical bulk properties during the Li deintercalation (charging) process is critical for optimizing battery cathode materials. In this study, we combine X-ray photoelectron spectroscopy (XPS),…
The mechanisms and efficiency of charge transport in lithium peroxide (Li2O2) are key factors in understanding the performance of non-aqueous Li-air batteries. Towards revealing these mechanisms, here we use first-principles calculations to…
Lithium intercalated anatase used in Li-ion batteries has some special features: coexistence of Li-rich and Li-poor phases as well as two possible positions for Li ions in the oxygen tetrahedron. A theoretical description of the compound…
This work presents a new approach to efficiently model the cathode in the moving boundary value problem of electrochemical machining. Until recently, the process simulation with finite elements had the drawback of remeshing required by the…
We present a cluster-based density-functional approach to model charge transport through molecular and atomic contacts. The electronic structure of the contacts is determined in the framework of density functional theory, and the parameters…
The concept of green in a battery involves the chemical nature of electrodes and electrolytes as well as the economic sustainability of the cell. Although these aspects are typically discussed separately, they are deeply interconnected:…
Polymer electrolytes incorporating Li$_{10}$GeP$_{2}$S$_{12}$ (LGPS) nanoparticles show promise for solid-state lithium batteries owing to their enhanced ionic conductivity, though the governing mechanisms remain unclear. We combine…
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,…
Next-generation high-efficiency Li-ion batteries require an electrolyte that is both safe and thermally stable. A possible choice for high performance all-solid-state Li-ion batteries is a liquid crystal, which possesses properties…
Cells and cellular organelles are encapsulated by nanometrically thin membranes whose main component is a lipid bilayer. In the presence of electric fields, the ion-impermeable lipid bilayer acts as a capacitor and supports a potential…
Up to now the basic theoretical description of charge extraction by linearly increasing voltage (CELIV) is solved for a low conductivity approximation only. Here we present the full analytical solution, thus generalize the theoretical…
Lithium-ion battery (LIB) sources have played an essential role in self-sustained transportation energy systems and have been widely deployed in the last few years. To realize reliable battery maintenance, identifying its electrochemical…
Quantitative understanding of coupled reaction and transport processes in lithium-ion battery (LIB) composite electrodes remains challenging because key internal states cannot be measured directly. In this study, we develop a…
Heterogeneities in lithium ion batteries can be significant factors in electrode under utilisation and degradation while charging. Bilayer electrodes have been proposed as a convenient and scalable way to homogenise the electrode response.…
Lithium-metal batteries employing concentrated glyme-based electrolytes and different cathode chemistries are herein evaluated in view of a safe use of the highly energetic alkali-metal anode. Indeed, diethylene-glycol dimethyl-ether…