相关论文: Salt-in-Ionic-Liquid Electrolytes: Ion Network For…
Ionic liquids (ILs) are an extremely exciting class of electrolytes for energy storage applications because of their unique combination of properties. Upon dissolving alkali metal salts, such as Li or Na based salts, with the same anion as…
Conventional lithium-ion batteries, and many next-generation technologies, rely on organic electrolytes with multiple solvents to achieve the desired physicochemical and interfacial properties. The complex interplay between these properties…
Ionic liquids are promising candidates for novel electrolytes as they possess large electrochemical and thermodynamic stability and offer a high degree of tunability. As purely-ionic electrolyte without neutral solvent they exhibit…
In concentrated electrolytes with asymmetric or irregular ions, such as ionic liquids and solvent-in-salt electrolytes, ion association is more complicated than simple ion-pairing. Large branched aggregates can form at significant…
Water-in-salt electrolytes (WiSEs) are a class of super-concentrated electrolytes that have shown much promise in replacing organic electrolytes in lithium-ion batteries. At the extremely high salt concentrations of WiSEs, ionic association…
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,…
Understanding ionic behaviour under external electric fields is crucial to develop electronic and energy-related devices using ion transport. In this study, we propose a neural network (NN) model to predict the Born effective charges of…
Solid ionic conductors are essential components of batteries and fuel cells. In many cases, ionic conduction through crystalline materials with substitutional disorder can be modeled with atomic-scale lattice model percolation simulations.…
Electronic charge delocalization on the molecular backbones of ionic liquid-forming ions substantially impacts their molecular polarizabilities. Density functional theory calculations of polarizabilities and volumes of many cations and…
Ion transport through charged nanopores is commonly interpreted in terms of electrical double layer structure, leading to the expectation of cation-selective conduction in negatively charged pores. This picture can break down for…
The charge inversion phenomenon is studied by molecular dynamics simulations, focusing on size and valence asymmetric salts, and a threshold of surface charge density for charge inversion. The charge inversion criteria by the…
In this work, we report an interesting observation of partial ionic bonding due to charge transfer in homogeneous sodium clusters. The charge transfer causes the electronic charge to accumulate on the surface, and the resulting charges on…
The association of ions in electrolyte solutions at very low concentration and low temperature is studied using computer simulations and quasi-chemical ion-pairing theory. The specific case of the restricted primitive model (charged hard…
Recent experiments (F.H.J. Van Der Heyden et al., PRL 96, 224502 (2006)) of streaming currents in silica nanochannels with divalent ions report charge inversion, i.e. interfacial charges attracting counterions in excess of their own nominal…
Understanding the bulk and interfacial properties of super-concentrated electrolytes, such as ionic liquids (ILs), has attracted significant attention lately for their promising applications in supercapacitors and batteries. Recently,…
The development of advanced electrochemical devices for energy conversion and storage requires fine tuning of electrode reactions, which can be accomplished by altering the electrode/solution interface structure. Particularly, in case of an…
The comprehensive depiction of the many-body effects governing nanoconfined electrolytes is an essential step for the conception of nanofluidic devices with optimized performance. By incorporating self-consistently multivalent charges into…
We present a new approximation to ionic conductivity well suited to dynamical atomic-scale simulations, based on the Nernst-Einstein equation. In our approximation, ionic aggregates constitute the elementary charge carriers, and are…
Efficient and safe energy storage technologies are essential for realizing a sustainable and electrified society. Among the key challenges, the design of superionic conductors for all-solid-state batteries often faces a fundamental…
The intercalation of alkali ions into layered materials has played an essential role in battery technology since the development of the first lithium-ion electrodes. Coulomb repulsion between the intercalants leads to ordering of the…