Related papers: Electronic paddle-wheels in a solid-state electrol…
Lithium-sulfur (Li-S) batteries offer substantial theoretical energy density gains over Li-ion bat-teries, a crucial factor for transportation electrification. In addition, sulfur is an earth-abundant, inexpensive material obtainable from…
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…
Solid-state batteries (SSBs) can offer a paradigm shift in battery safety and energy density. Yet, the promise hinges on the ability to integrate high-performance electrodes with state-of-the-art solid electrolytes. For example, lithium…
Solid polymer electrolytes (SPEs) are ion-containing solid materials composed of a polymer matrix that enables ionic transport while maintaining the mechanical stability. The conventional wisdom is that for a high ion concentration, ions…
Understanding the response of the surface of metallic solids to external electric field sources is crucial to characterize electrode-electrolyte interfaces. Continuum electrostatics offer a simple description of the induced charge density…
Functoinal polymers can be used as electrolyte and binder materials in solid-state batteries. This often requires performance targets in terms of both transport and mechanical properties. In this work, a model ionic conductive polymer…
Electron transmission through molecules and molecular interfaces has been a subject of intensive research due to recent interest in electron transfer phenomena underlying the operation of the scanning tunneling microscope (STM) on one hand,…
Three-terminal electrochemical ionic synapses (EIoS) have recently attracted interest for in-memory computing applications. These devices utilize electrochemical ion intercalation to modulate the ion concentration in the channel material.…
Ions in channels have been imagined as hard balls in a macroscopic mechanical model, for a very long time. Hard balls interact by collisions in such models, randomly knocking each other on and off `binding' sites in thermal motion. But ions…
Transport properties of concentrated electrolytes have been analyzed using classical molecular dynamics simulations with the algorithms and parameters typical of simulations describing complex electrokinetic phenomena. The electrical…
Superionic conductors, or solid-state ion-conductors surpassing 0.01 S/cm in conductivity, can enable more energy dense batteries, robust artificial ion pumps, and optimized fuel cells. However, tailoring superionic conductors require…
Theoretical modeling of electroosmosis through conducting (ideally polarizable) nanochannels is reported. Based on the theory of induced charge electrokinetics, a novel nanofluidic system which possesses both adjustable ion selective…
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…
Ion-pairing is commonly considered as a culprit for the reduced ionic conductivity in polymer electrolyte systems. However, this simple thermodynamic picture should not be taken literally, as ion-pairing is a dynamical phenomenon. Here we…
In this work, we report the results from molecular dynamics simulations of lithium salt-ionic liquid electrolytes (ILEs) based either on the symmetric bis[(trifluoromethyl)sulfonyl]imide ($\text{TFSI}^-$) anion or its asymmetric analog…
We introduce a simple and efficient model to describe the potential energy surface of lithium diffusing in a solid-state ionic conductor. First, we assume that the Li atoms are fully ionized and we neglect the weak dependence of the…
The Solid-Electrolyte Interphase, SEI, formed on a battery electrode has been a central area of research for decades. This thin, complex layer profoundly impacts the electrochemical deposition morphology and stability of the metal in…
Many types of molecular motors have been proposed and synthesized in recent years, displaying different kinds of motion, and fueled by different driving forces such as light, heat, or chemical reactions. We propose a new type of molecular…
Methods of elucidating the mechanisms of fast-ion conduction in solid-state materials are pivotal for advancements in energy technologies such as batteries, fuel cells, sensors, and supercapacitors. In this study, we examine the ionic…
The solid electrolyte interphase SEI critically dictates the cyclability and Coulombic efficiency of sodium-metal batteries, yet its dynamic formation mechanisms and atomic-scale evolution during electrochemical cycling remain elusive due…