相关论文: Hydrogen Fluoride Capture by Imidazolium Acetate I…
Phytochemicals are still a valuable source to develop clinically important drugs in treating chronic and acute diseases. Inflammation is a response to an injurious stimulus of the body and novel therapeutic agents are needed to alleviate…
We discuss an experimental approach allowing to prepare antihydrogen atoms for the GBAR experiment. We study the feasibility of all necessary experimental steps: The capture of incoming $\bar{\rm H}^+$ ions at keV energies in a deep linear…
Field evaporation from ionic or covalently bonded materials often leads to the emission of molecular ions. The metastability of these molecular ions, particularly under the influence of the intense electrostatic field (1010 Vm-1), makes…
We report a comprehensive study of aqueous halide adsorption on nanoparticles of gold and palladium that addresses several limitations hampering the use of atomistic modeling as a tool for understanding and improving wet-chemical synthesis…
Understanding interfacial phenomena in confined systems is important for optimizing CO2 capture technologies. Here, we present a comprehensive investigation of CO2 adsorption in hydrated amorphous silica nanopores through an integrated…
Palladium (Pd) catalysts have been extensively studied for the direct synthesis of H2O through the hydrogen oxidation reaction at ambient conditions. This heterogeneous catalytic reaction not only holds considerable practical significance…
A new process for obtaining the ethyl esters of volatile fatty acids with ethanol by using aluminium chloride hexahydrate as a catalyst is proposed. Aluminium chloride not only exhibits good activity, composition equilibrium is achieved…
A reliable process for compressing hydrogen and for removing all contaminants is that of the metal hydride thermal compression. The use of metal hydride technology in hydrogen compression applications though, requires thorough structural…
Anion exchange membranes are used in alkaline fuel cells and offer a promising alternative to the more expensive proton exchange membrane fuel cells. However, hydroxide ion conductivity in anion exchange membranes is low, and the quest for…
Aqueous solutions of amino acid ionic liquids (AAILs) are of high importance for applications in protein synthesis and solubilization, enzymatic reactions, templates for synthetic study, etc. This work employs molecular dynamics simulations…
Optimal mechanical impact absorbers are reusable and exhibit high specific energy absorption. The forced intrusion of liquid water in hydrophobic nanoporous materials, such as zeolitic imidazolate frameworks (ZIFs), presents an attractive…
Electrolyte solutions based on the propylene carbonate (PC)-dimethoxyethane (DME) mixtures are of significant importance and urgency due to emergence of lithium-ion batteries. Solvation and coordination of the lithium cation in these…
[Abridged] Photoionization, whether by starlight or other sources, has difficulty in accounting for the observed spectra of the optical filaments that often surround central galaxies in large clusters. Our first paper examined whether…
We present a theoretical investigation of the hydrated hydroxide anion clusters OH(H$_{2}$O)$_{n}^{-}$ and of the collisional complexes H-OH(H$_{2}$O)$_{n}^{-}$ and Rb-OH(H$_{2}$O)$_{n}^{-}$ (with n$=1-4$). The MP2 and CCSD(T) methods are…
We investigate the effect of helium on hydrogen reionisation using a hydrodynamical simulation combined with the cosmological radiative transfer code CRASH. The simulations are run in a 35.12/h comoving Mpc box using a variety of…
The zeolitic imidazolate frameworks (ZIF) have emerged as a promising candidate for catalysis, carbon-dioxide (CO$_{2}$) capture and storage as well as flue gas separation due to their tunable porosity and chemical stability. ZIFs consists…
Alumina and aluminum oxyhydroxides underpin chemical-engineering technologies from heterogeneous catalysis, corrosion protection, functional coatings, energy-storage devices, to biomedical components. Yet molecular models that predictively…
Heavy quarks, and the hadrons containing them, are excellent probes of the QCD medium formed in high-energy heavy-ion collisions, as they provide essential information on the transport properties of the medium and how quarks…
Time-resolved transient absorption spectroscopy has been used to study nanosecond and sub-microsecond electron dynamics in aqueous anatase nanoparticles in the presence of hole scavengers: chemisorbed polyols and carbohydrates. These…
The relation between collective properties and performance of antiagglomerants (AAs) used in hydrate management is handled using molecular dynamics simulations and enhanced sampling techniques. A thin film of AAs adsorbed at the interface…