Related papers: A Simple Molecular Model for Hydrated Silicate Ion…
The existence of conduction channels in lithium silicate (Li_2O)(SiO_2) is investigated. Regions of the system where many different ions pass by form channels and are thus spatially correlated. For a closer analysis the properties of the…
We combine molecular dynamics simulations with experiments to estimate solubilities of organic salts in complex growth environments. We predict the solubility by simulations of the growth and dissolution of ions at the crystal surface kink…
The efficiency of silicon solar cells gradually decreases in various environments, with humidity being a key factor contributing to this decline through moisture-induced degradation (MID) involving multiple mechanisms including encapsulant…
The thermo-kinetic inhibition mechanism of six imidazolium-based ionic liquids (ILs) on methane clathrate hydrate formation and growth is studied in this work using classical molecular dynamics (MD) simulation. The ionic liquids…
Molecular dynamics simulations of aqueous NaCl, KCl, NaI, and KI solutions are used to study the effects of salts on the properties of the liquid/vapor interface. The simulations use the models which include both charge transfer and…
Thermal behaviors of hydroxypropyl cellulose dilute aqueous solutions with impurities of Group~I alkali metal ions (Li, Na, K, Rb and Cs chlorides) has been studied by means of static and dynamic light scattering measurements. From the…
The mixed-alkali effect on the cation dynamics in silicate glasses is analyzed via molecular dynamics simulations. Observations suggest a description of the dynamics in terms of stable sites mostly specific to one ionic species. As main…
The design and fabrication of extremely hydrate phobic Liquid Impregnated Surfaces (sometimes abbreviated as LIS) based on industrial material Aluminium Al6061 and industrially scalable low-cost method were carried out. A simple…
We present the results of large scale computer simulations in which we investigate the static and dynamic properties of sodium disilicate and sodium trisilicate melts. We study in detail the static properties of these systems, namely the…
Intermolecular correlations in liquid water at ambient conditions have generally been characterized through short range density fluctuations described through the atomic pair distribution functions (PDF). Recent numerical and experimental…
Borosilicate glasses are traditionally challenging to model using atomic scale simulations due to the composition and thermal history dependence of the coordination state of B atoms. Here, we report a new empirical interatomic potential…
Hydroxide ion transport in anion-exchange membranes fundamentally limits the efficiency of alkaline water electrolysis for green hydrogen production, yet the atomic-scale transport mechanisms remain poorly understood due to the…
Hypothesis: Ionic liquids have various applications in catalytic reaction environments. In those systems, their interaction with interfaces is key to their performance as a liquid phase. We hypothesize that the way a monolayer ionic liquid…
We report here a molecular dynamics simulation study on water and aqueous LiCl solutions confined in 1.6 nm cylindrical pores of silica to investigate a dynamical cross-over, observed earlier experimentally, wherein LiCl slows down confined…
Droplets form a cornerstone of the spatiotemporal organization of biomolecules in cells. These droplets are controlled using physical processes like chemical reactions and imposed gradients, which are costly to simulate using traditional…
The basic prototype of a tile hadron calorimeter (HCAL) for the International Linear Collider (ILC) has been realised and extensively tested. A major aspect of the proposed concept is the improvement of the jet energy resolution by…
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…
Colloids are suspensions of small solid particles in a liquid, and exhibit glassy behavior when the particle concentration is high. In these samples, the particles are roughly analogous to individual molecules in a traditional glass. This…
The distribution of ions at the air/water interface plays a decisive role in many natural processes. It is generally understood that polarizable ions with low charge density are surface-active, implying they sit on top of the water surface.…
Ionic liquids (ILs) gain much interest as possible electrolytes in the next generation of mixed-solid Li-ion batteries. However, such properties of ionic liquids as melting transition, diffusion, strength and structure of hydrogen bond…