相关论文: Controlling $\text{Li}^+$ transport in ionic liqui…
In this paper we have investigated via experimental and simulations techniques the transport properties, in terms of total ionic conductivity and ion diffusion coefficients, of ionic liquids and lithium salt mixtures composed of two anions,…
Lithium salts with low coordinating anions like bis(trifluoromethanesulfonyl)imide (TFSI) have been the state-of-the-art for PEO-based 'dry' polymer electrolytes for three decades. Plasticizing PEO with TFSI-based ionic liquids (ILs) to…
Lithium-ion transport is significantly retarded in ionic liquids (ILs). In this work, we performed extensive molecular dynamics (MD) simulations to mimic the kinetics of lithium ions in ILs using [\emph{N}-methyl-\emph{N}-propylpyrrolidium…
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…
The lithium transport mechanism in ternary polymer electrolytes, consisting of PEO/LiTFSI and various fractions of the ionic liquid N-methyl-N-propylpyrrolidinium bis(trifluoromethane)sulfonimide, are investigated by means of MD…
Among the distinctive structural features of lithium ionic liquids (LILs), a novel class of single-component electrolytes, the variation of the electron-withdrawing group stands out as a key factor in determining their dynamics. To…
Commercially used carbonate-based electrolytes in lithium-ion batteries are susceptible to many challenges, including flammability, volatility, and lower thermal stability. Solvated ionic liquids of LiTFSI salt (lithium…
Alkali salt-doped ionic liquids are emerging as promising electrolyte systems for energy applications, owing to their excellent interfacial stability. To address their limited ionic conductivity, various strategies have been proposed,…
Using all-atom molecular dynamics simulations, we report the structure and ion transport characteristics of a new class of solid polymer electrolytes that contain biodegradable and mechanically stable biopolymer pectin. We simulate a highly…
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…
We performed large-scale molecular dynamics simulations based on a machine-learning force field (MLFF) to investigate the Li-ion transport mechanism in cation-disordered Li$_3$TiCl$_6$ cathode at six different temperatures, ranging from…
Correlated anion and cation motion can significantly reduce the overall ion conductivity in electrolytes versus the ideal conductivity calculated based on the diffusion constants alone. Using coarse-grained molecular dynamics simulations,…
Block-copolymer electrolytes with lamellar microstructure show promising results regarding the ion transport in experiments. Motivated by these observations we study block-copolymers consisting of a polystyrene (PS) block and a…
Mixed ionic-electronic conductors (MIECs) exhibit both high ionic and electronic conductivity to improve the battery performance. In this work, we investigate the mechanism and stability of transport channels in our recently developed MIEC…
Lithium chloride LiCl is widely used as a prototype system to study the strongly dissociated 1-1 electrolyte solution. Here, we combined experimental measurements and classical molecular dynamics simulations to study the ion conduction in…
We present an extensive molecular dynamics (MD) simulation study of the lithium ion transport in ternary polymer electrolytes consisting of poly(ethylene oxide) (PEO), lithium-bis(trifluoromethane)sulfonimide (LiTFSI) and the ionic liquid…
The lithium bis(trifluoromethylsulfonyl)azanide-triglyme electrolyte plays a critical role in the performance of lithium-ion batteries. However, its solvation structure and transport properties at the atomic scale remain incompletely…
Using computer simulations, the electrophoretic motion of a positively charged colloid (macroion) in an electrolyte solution is studied in the framework of the primitive model. Hydrodynamic interactions are fully taken into account by…
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…
Climate emergency has led to the investigation of CO$_{2}$ valorization routes. A competitive process included in this framework is the catalytic CO$_{2}$ cycloaddition to epoxides, to produce cyclic carbonates. Halide-based Ionic liquids…