The Effect of Oxygen Vacancies on the Diffusion Characteristics of Zn(II) Ions in the Perovskite SrTiO Layer: A Computational Study.

A highly polar perovskite SrTiO (STO) layer is considered as one of the promising artificial protective layers for the Zn metal anode of aqueous zinc-ion batteries (AZIBs). Although it has been reported that oxygen vacancies tend to promote Zn(II) ion migration in the STO layer and thereby effectively suppress Zn dendrite growth, there is still a lack of a basic understanding of the quantitative effects of oxygen vacancies on the diffusion characteristics of Zn(II) ions. In this regard, we comprehensively studied the structural features of charge imbalances caused by oxygen vacancies and how these charge imbalances affect the diffusion dynamics of Zn(II) ions by utilizing density functional theory and molecular dynamics simulations.

Recent Advances in Transition Metal Dichalcogenide Cathode Materials for Aqueous Rechargeable Multivalent Metal-Ion Batteries.

The generation of renewable energy is a promising solution to counter the rapid increase in energy consumption. Nevertheless, the availability of renewable resources (e.g.

Design of highly efficient phosphor-converted white light-emitting diodes with color rendering indices (R - R) ≥ 95 for artificial lighting.

Phosphor-converted white light-emitting diodes (pc-WLEDs) are excellent energy-efficient light sources for artificial lighting applications. One goal of artificial lighting is to make objects/images look natural - as they look under the sunlight. The ability of a light source to accurately render the natural color of an object is gauged by the parameter - color rendering index (CRI).

Effect of alkyl branches on the thermal stability of quaternary ammonium cations in organic electrolytes for electrochemical double layer capacitors.

Quaternary ammoniums are cations having widespread use in organic electrolytes for high performance electrochemical double layer capacitors (EDLCs) due to their various advantages such as high electrochemical stability and inexpensive production cost. However, the decomposition of quaternary ammoniums via Hofmann elimination hinders their applications for EDLCs operating at elevated temperatures. This study systematically investigates the reactivity of four different quaternary ammoniums (tetraethyl-, triethylmethyl-, diethyldimethyl-, and trimethylethyl-ammonium) in EDLC by utilizing density functional theory calculations and Brownian dynamics simulations complemented with molecular dynamics simulations.

Collective degrees of freedom involved in absorption and desorption of surfactant molecules in spherical non-ionic micelles.

Dynamics of absorption and desorption of a surfactant monomer into and out of a spherical non-ionic micelle is investigated by coarse-grained molecular dynamics (MD) simulations. It is shown that these processes involve a complex interplay between the micellar structure and the monomer configuration. A quantitative model for collective dynamics of these degrees of freedom is developed.

Molecular transport through surfactant-covered oil-water interfaces: role of physical properties of solutes and surfactants in creating energy barriers for transport.

Mechanisms of molecular transport across oil-water interfaces covered by nonionic surfactants are investigated using coarse-grained molecular dynamics simulations. Resistance of the surfactant monolayer to the solute transport is shown to be controlled by dense regions in the monolayer. The dense regions are formed on both sides of the dividing surface and the barrier to the solute transport is created by those of them experiencing unfavorable interactions with the solute.