Related papers: Lithium Ion Transport Mechanism in Ternary Polymer…
Polyelectrolyte multilayers (PEM) in combination with good electrolyte solvents, e.g., ionic liquids (ILs) are potential candidates for the new generation of electrochemical separators. Swelling PEM with aqueous IL solutions is one way to…
The transport properties of organic light-emitting diodes in which the emissive layer is composed of conjugated polymers in the liquid-crystalline phase have been investigated. We have performed simulations of the current transient response…
Numerical simulations are a powerful tool for the development and improvement of Li-ion batteries. Modeling the mass transport of the involved electrolytic solutions requires precise determination of the corresponding electrolyte…
For accurately obtaining the relationship between the carrier mobility and the applied electric field, a new multi-layer sample has been designed. Polyvinyl fluoride (PVF) films were hot pressed on both sides of linear low density…
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…
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…
Here, we present theoretical analysis of electron transport in polyaniline based (PANi) nanofibers assuming the metalic state of the material. To build up this theory we treat conducting polymers as a special kind of granular metals, and we…
We analyze the electronic structure of lithium ionic conductors, ${\rm Li_3PO_4}$ and ${\rm Li_3PS_4}$, using the electronic stress tensor density and kinetic energy density with special focus on the ionic bonds among them. We find that, as…
Molecular dynamics simulations are performed to study the lithium jumps in LiPO3 glass. In particular, we calculate higher-order correlation functions that probe the positions of single lithium ions at several times. Three-time correlation…
In this paper we report the first measurements of carrier mobilities in an inorganic nanocrystal: conducting polymer composite. The composite material in question (lead sulphide nanocrystals in the conducting polymer MEH-PPV was made using…
The intricate role of shear viscosity and ion-pair relaxations on ionic conductivity mechanisms and the underlying changes induced by salt concentration ($c$) in organic liquid electrolytes remain poorly understood despite their widespread…
Glassy solid electrolytes (GSEs), with their amorphous nature and the absence of grain boundaries, make them highly attractive for applications in all-solid-state lithium batteries (ASSLBs), a leading candidate for next-generation energy…
We present a hydrodynamic theory describing pair diffusion in systems with periodic boundary conditions, thereby generalizing earlier work on self-diffusion [D\"unweg and Kremer, J. Chem. Phys. 1993, 99, 6983-6997; Yeh and Hummer, J. Phys.…
Ionic polymer-metal composites consist in a thin film of electro-active polymers (Nafion R for example) sandwiched between two metallic electrodes. They can be used as sensors or actuators. The polymer is saturated with water, which causes…
Contact electrification, or contact charging, refers to the process of static charge accumulation after rubbing, or even simple touching, of two materials. Despite its relevance in static electricity, various natural phenomena, and numerous…
Based on classical molecular dynamics simulations, we discuss the impact of Coulombic interactions on a comprehensive set of properties of room temperature ionic liquids (RTILs) containing 1,3 dimethylimidazolium (MMIM+), N butylpyridinium…
This paper proposes the linearized physics-based model of a lithium-ion battery that can be incorporated into the optimization framework for power system economic studies. The proposed model is a linear approximation of the single particle…
Molecular dynamics simulations have been used extensively to determine equilibrium properties of the electrode-electrolyte interface in supercapacitors held at various potentials. While such studies are essential to understand and optimize…
We investigate ion pairing dynamics in electrolytes driven far from equilibrium using molecular simulations and nonequilibrium rate theory. Focusing on 0.5 M $\mathrm{LiPF_6}$ in water and acetonitrile under uniform electric fields, we…
In the current work we present a new modelling approach for simulating meso-scopic phenomena related to lubrication of the piston ring-cylinder liner contact. Our geometry allows a variable confinement gap and a varying amount of lubricant…