Related papers: Combining Molecular Dynamics and Experimental Meth…
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…
Due to the hydrolytic instability of $LiPF_6$ in carbonate-based solvents, HF is a typical impurity in Li-ion battery electrolytes. HF significantly influences the performance of Li-ion batteries, for example by impacting the formation of…
Transference numbers play an important role for understanding the dynamics of electrolytes and assessing their performance in batteries. Unfortunately, these transport parameters are difficult to measure in highly concentrated, liquid…
We examine electron-transport coefficients in magnetized hot and dense electron-ion plasma relevant in binary neutron star merger simulation. We calculate electrical and thermal conductivities in low density, high temperature, highly…
Anion exchange membranes (AEMs) are promising candidates for replacing proton exchange membranes (PEMs) in electrochemical devices such as fuel cells, electrolyzers, batteries, and osmotic energy extraction systems. However, optimizing the…
High-concentration aqueous electrolytes have shown promise as candidates for a safer, lower-cost battery system. Ionic conductivity is a key property required in high performing electrolytes; the Advanced Electrolyte Model (AEM) has…
Lithium-ion battery performance is strongly influenced by the ionic conductivity of the electrolyte, which depends on the speed at which Li ions migrate across the cell and relates to their solvation structure. The choice of solvent can…
Higher loading of active electrode materials is desired in batteries, especially those based on conversion reactions, for enhanced energy density and cost efficiency. However, increasing active material loading in electrodes can cause…
We introduce a theoretical and numerical method to investigate the flow of charged fluid mixtures under extreme confinement. We model the electrolyte solution as a ternary mixture, comprising two ionic species of opposite charge and a third…
The inclusion of electronic polarization is of crucial importance in molecular simulations of systems containing charged moieties. When neglected, as often done in force field simulations, charge-charge interactions in solution may become…
This work explores controllability and the control effort required for lithium-ion batteries. Battery packs have become a critical technology in both personal and professional applications as a means to store large amounts of energy.…
This paper reviews some selected approaches to the description of transport properties, mainly electroconductivity, in crystalline and disordered metallic systems. A detailed qualitative theoretical formulation of the electron transport…
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…
In this article, we study the transport properties of superconcentrated electrolytes using Molecular Dynamics simulations, which have been shown experimentally to retard elemental dissolution in vanadium containing cathode materials. Five…
We present a computational microscopy analysis (targeted molecular dynamics simulations) of the structure and performance of conductive metal organic framework (MOF) electrodes in supercapacitors with room temperature ionic liquids. The…
A new model for the electrical conductivity of dense plasmas with a mixture of ion species, containing no adjustable parameters, is presented. The model takes the temperature, mass density and relative abundances of the species as input. It…
This paper presents the current state of mathematical modelling of the electrochemical behaviour of lithium-ion batteries as they are charged and discharged. It reviews the models developed by Newman and co-workers, both in the cases of…
Ever since modeling has become a mature part of proton exchange membrane fuel cell (PEMFC) research and development, it has been plagued by significant uncertainty lying in the detailed knowledge of material properties required.…
We consider the millimeter-wave electrodynamics specific to quasi-two-dimensional conductors and superconductors based on the organic donor molecule BEDT-TTF. Using realistic physical parameters, we examine the current polarizations that…
This Letter uncovers five distinct charge transport modes and their transitions in dual-energy electron beam diodes. We via first-principle particle-in-cell (PIC) simulations establish that the specific mode (e.g., space charge…