Related papers: Localized High-Concentration Electrolytes Get More…
The structure and interactions in electrolytes at high concentration have implications from energy storage to biomolecular interactions. However many experimental observations are yet to be explained in these mixtures, which are far beyond…
Understanding the molecular and electronic structure of electrolytes at interfaces requires an analysis of the interactions between the electrode surface, the ions, and the solvent environment on equal footing. Here, we tackle this…
We use molecular dynamics simulations to explore the impact of a non-ionic solvent on the structural and capacitive properties of supercapacitors based on an ionic liquid electrolyte and carbon electrodes. The study is focused on two pure…
We describe theoretically ``electrolubrication'' in liquid mixtures, the phenomenon where an electric field applied transverse to the confining surfaces leads to concentration gradients that alter the flow profile significantly. When the…
Magnetohydrodynamically induced interface instability in liquid metal batteries is analyzed. The batteries are represented by a simplified system in the form of a rectangular cell, in which strong vertical electric current flows through…
Distributions of potential and lithium content inside lithium ion batteries highly affects their performance and durability. An increased heterogeneity of the lithium distribution is expected in thick electrodes with high energy densities…
Silicon (Si) anodes attract a lot of research attention for their potential to enable high energy density lithium-ion batteries (LIBs). Many studies focus on nanostructured Si anodes to counteract deterioration. In this work, we model LIBs…
Hypothesis. The dielectric constant of an electrolyte solution, which determines electrostatic interactions between colloids and interfaces, depends nonlinearly on the salinity and also on the type of salt. The linear decrement at dilute…
Superhalogens are species whose electron affinity (EA) or vertical detachment energy (VDE) exceed to those of halogen. These species typically consist of a central electropositive atom with electronegative ligands. The EA or VDE of species…
Is it possible to design a supramolecular cage that would "solvate" the excess electron in the same fashion in which several solvent molecules do that co-operatively in polar liquids? Two general strategies are outlined for "electron…
We study conformational and electrophoretic properties of polyelectrolytes (PEs) in tetravalent salt solutions under the action of electric fields by means of molecular dynamics simulations. Chain conformations are found to have a sensitive…
Stabilization and dispersion of electrical charge by colloids in non-polar media, such as nano-particles or inverse micelles, is significant for a variety of chemical and technological applications, ranging from drug delivery to e-ink. Many…
We present the results of self-consistent calculations of the electronic shell and supershell structure for clusters having up to 6000 valence electrons. The ionic background is described in terms of a homogeneous jellium. The calculations…
A self-consistent mode-coupling theory is presented for the viscosity of solutions of charged rod-like polymers. The static structure factor used in the theory is obtained from polymer integral equation theory; the Debye-H\"{u}ckel…
Electrostatic correlations between ions dissolved in water are known to impact their transport properties in numerous ways, from conductivity to ion selectivity. The effects of these correlations on the solvent itself remain, however, much…
High-concentration aqueous electrolytes have shown promise as candidates for a safer, lower-cost battery system. Ionic conductivity is a key property required in high performing electrolytes; the Advanced Electrolyte Model (AEM) has…
During the last 3 years, our group has investigated extensively the complexation mechanism between neutral-polyelectrolyte block copolymers with oppositely charged species. These species are surfactant micelles, multivalent counterions and…
Understanding solid liquid interfaces at high spatial and chemical resolution is crucial for advancing electrochemical energy storage technologies, yet this remains a persistent challenge due to the lack of characterisation techniques that…
We study numerically localised short circuits in Li||Bi liquid metal batteries. In the prototype of a classical, three liquid-layer system, we assume a perceptible local deformation of the Li-salt interface. We find that there always exists…
We compile data and machine learned models of solid Li-ion electrolyte performance to assess the state of materials discovery efforts and build new insights for future efforts. Candidate electrolyte materials must satisfy several…