Related papers: Hydrated Silicate Ionic Liquids: Ionic Liquids for…
Silica polymorphs and zeolites are fundamental to a wide range of industrial applications owing to their diverse structural characteristics, thermodynamic and mechanical stability under varying conditions and due to their geological…
The kinetics of water adsorption by a natural zeolite (clinoptilolite) sample has been investigated by high-frequency AC current intensity measurements. According to the achieved kinetic results, cations should play a relevant role in the…
Crystallization is often assumed to be a quasi-static process that is unaffected by details of particle transport other than the bulk diffusion coefficient. Therefore colloidal suspensions are frequently argued to be an ideal toy model for…
The key kinetic barrier to dolomite formation is related to the surface Mg2+-H2O complex, which hinders binding of surface Mg2+ ions to the CO3 2- ions in solution. It has been proposed that this reaction can be catalyzed by dissolved…
This paper presents a broad theoretical and simulation study of the high temperature behavior of crystalline alkali halide surfaces typified by NaCl(100), of the liquid NaCl surface near freezing, and of the very unusual partial wetting of…
We study the wetting properties of water on silica surfaces using molecular dynamics (MD) simulations. To describe the intermolecular interaction between water and silica atoms, two types of interaction potential models are used: the…
Silicate hybrid materials were prepared by the sol-gel process with the addition of x wt% of zirconium propoxide (x = 0 and 1). The thermal behavior as well as the influence of Zr addition was studied by thermal gravimetric analysis and…
We report on laboratory measurements of molecular hydrogen formation and recombination on an olivine slab as a function of surface temperature under conditions relevant to those encountered in the interstellar medium. On the basis of our…
The high-pressure dynamics of a computer-modeled silica melt is studied in the framework of the mode-coupling theory of the glass transition (MCT) using static-structure input from molecular-dynamics (MD) computer simulation. The theory…
We investigate the modification of gas phase ion polarizabilities upon solvation in polar solvents and ionic liquids. To this aim, we develop a classical electrostatic theory of charged liquids composed of solvent molecules modeled as…
The route to super acidic ionic liquids by proton transfer from molecular super acids to weak molecular bases like pentafluoropyridine, has been described in recent work. Here we consider the process of making super basic ionic liquids by a…
New ionic liquids (ILs) are continuously introduced involving an increasing number of organic and inorganic ions. Amino acid based ILs (AAILs) represent a specific interest due to their natural origin and, allegedly, low cost. We apply our…
This study investigates the influence of heater material properties on nucleate pool boiling using a comprehensive simulation model. Copper and silicon oxide are selected as reference materials due to their properties as excellent and poor…
The incorporation of nanosilica in cementitious systems helps in accelerating the cement hydration process and early-stage formation of the main hydration product, that is, calcium silicate hydrate. Nanosilica reacts with the other key…
The static dielectric properties of dense ionic fluids, e.g., room temperature ionic liquids (RTILs) and inorganic fused salts, are investigated on different length scales by means of grandcanonical Monte Carlo simulations. A generally…
Oscillatory density profiles (layers) have previously been observed at the free surfaces of liquid metals, but not in other isotropic liquids. We have used x-ray reflectivity to study a molecular liquid, tetrakis(2-ethylhexoxy)silane. When…
Room temperature ionic liquids are salts which are molten at or around room temperature without any added solvent or solution. In bulk they exhibit glass like dependence of conductivity with temperature as well as coupling of structural and…
In this work, we examine metal electrode-ionomer electrolyte systems at high voltage / negative surface charge and at high pH to assess factors that influence hydrogen production efficiency. We simulate the hydrogen evolution electrode…
Information about the nature of the low-temperature anomalies and in particular the properties of the tunneling systems in silica and lithium silica glasses are revealed via computer simulations. The potential energy landscape of these…
We demonstrate, by means of Grand Canonical Monte Carlo simulation on different members of the ZIF family, how topology, geometry, and linker functionalization drastically affect the water adsorption properties of these materials, tweaking…