Related papers: Ionic liquid-electrode interface: classification o…
In this study, we examined the thickness of the electrical double layer (EDL) in ionic liquids using density functional theory (DFT) calculations and molecular dynamics (MD) simulations. We focused on the BF4- anion adsorption from…
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,…
Temperature dependence of the capacitance of the electrical double layer (EDL) in concentrated electrolytes/ionic liquids has been under debates for decades. To rationalise the capacitance vs temperature dependence, we run molecular…
The structure of cylindrical double layers is studied using a modified Poisson Boltzmann theory and the density functional approach. In the model double layer, the electrode is a cylindrical polyion that is infinitely long, impenetrable,…
X-ray reflectivity studies demonstrate the condensation of a monovalent ion at the electrified interface between electrolyte solutions of water and 1,2-dichloroethane. Predictions of the ion distributions by standard Poisson-Boltzmann…
The nanoscopic mass and charge distribution within the double layer at electrified interfaces plays a key role in electrochemical phenomena of huge technological relevance for energy production and conversion. However, in spite of its…
Ionic liquids have generated interest in applications as lubricants and as additives to conventional lubricants due to their unique physical properties. In these applications, the liquid thin film can be subjected simultaneously to…
We present a coarse-grained model for ionic surfactants in explicit aqueous solutions, and study by computer simulation both the impact of water content on the morphology of the system, and the consequent effect of the formed interfaces on…
Despite their extraordinary properties, electrides are still a relatively unexplored class of materials with only a few compounds grown experimentally. Especially for layered electrides, the current researches mainly focus on several…
Ionic behaviors, including ion distributions and hydration characteristics at solid-liquid interfaces, are important research interests in many important applications, such as electric double-layer capacitors and water lubrication. Here, we…
In this work, we expand the set of known layered compounds to include ionic layered materials, which are well known for superconducting, thermoelectric, and battery applications. Focusing on known ternary compounds from the ICSD, we screen…
Ionic liquids (ILs) are an exciting class of electrolytes finding applications in many areas from energy storage to solvents, where they have been touted as ``designer solvents'' as they can be mixed to precisely tailor the physiochemical…
The structural properties of strongly coupled ions in dense plasmas with moderately to strongly degenerate electrons are investigated in the framework of the one-component plasma model of ions interacting through a screened pair interaction…
In this thesis we study the lateral electrostatic interaction between a pair of non-identical, moderately charged colloidal particles trapped at an electrolyte interface in the limit of short inter-particle separations. Using a simplified…
Ionic liquids, salts in the liquid state under ambient conditions, are of great interest as precision lubricants. Ionic liquids form layered structures at surfaces, yet it is not clear how this nano-structure relates to their lubrication…
The electric double layer (EDL) that forms at the interface between metals and ionic solutions is at the heart of various energy technologies. Recent experimental data have challenged our traditional understanding of the EDL charging…
Electrode-electrolyte interfaces are crucial for electrochemical energy conversion and storage. At these interfaces, the liquid electrolytes form electrical double layers (EDLs). However, despite more than a century of active research, the…
Hypothesis A prototypical modelling approach is required for a full characterisation of the static and equilibrium dynamical properties of confined ionic liquids (ILs), in order to gain predictive power of properties that are difficult to…
The numerous combinations of cations and anions turn out possible to produce ionic liquids with fine-tuned properties once the correlation with the molecular structure is known. In this sense, computer simulations are useful tools to…
The interfaces between metal electrodes and liquid electrolytes are prototypical in electrochemistry. That is why it is crucial to have a molecular and dynamical understating of such interfaces for both electrical properties and chemical…