Materials Literature
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Summary The paper presents detailed FE simulation results of concrete elements under mixed‐mode failure conditions according to the so‐called shear‐tension test by Nooru‐Mohamed, characterized by curved cracks. A continuous and discontinuous numerical two‐dimensional approach was used. In order to describe the concret…
Recently, Through-Silicon-Via (TSV) has been more popular to provide faster inter-layer communication in three-dimensional Networks-on-Chip (3D NoCs). However, the area overhead of TSVs reduces wafer utilization and yield which impact design of 3D architectures using a large number of TSVs such as homogeneous 3D NoCs…
Oleylamine (OA) based "hot injection" colloidal synthesis offers a versatile approach to the synthesis of highly monodisperse metallic and multi-metallic alloyed nanostructures in the absence of potentially toxic and unstable phosphine compounds. For application in heterogeneous catalysis and electrocatalysis, the ads…
Alumina (Al 2 O 3 ), a suitable replacement for silica (SiO 2 ) as gate oxide in metal oxide semiconductor field effect transistors (MOSFET), is deposited on the amorphous silica layer of the semiconductor substrate by atomic layer deposition (ALD) using trimethylaluminum (TMA) and water as precursors. A computational…
Abstract The effect of carbide distribution on the grain refinement in the steel for large‐size bearing ring is investigated. It is observed that Ni‐containing steel has an obvious grain refinement below 1050 °C, whereas its grain growth trend is steeper than that of Ni‐free steel above 1050 °C. No evident segregation…
[NiFe]-hydrogenases catalyze uptake and evolution of H2 in a wide range of microorganisms. The enzyme is characterized by an inorganic nickel/ iron cofactor, the latter of which carries carbon monoxide and cyanide ligands. In vivo generation of these ligands requires a number of auxiliary proteins, the so-called Hyp f…
BACKGROUND: The substitution of Ca(2+) in Ca-hydroxylapatite by toxic Cd(2+) can cause the forming of Cd-hydroxylapatite and is a significant issue in a great variety of research areas, which hence needs an understanding of the essential physicochemical characteristics. Unfortunately, the solubility product and thermo…
In order to develop noble-metal- and carbon-free cathodes, titanium-niobium oxides were prepared as active materials for oxide-based cathodes and the factors affecting the oxygen reduction reaction (ORR) activity were evaluated. The high concentration sol-gel method was employed to prepare the precursor. Heat treatmen…
A low-temperature proton exchange membrane fuel cell (LT-PEMFC) is a promising clean and effective technology for power generation because of its simplified water and heat management. Due to the non-uniform of H2 and air distributions within fuel cells, the stack design is one of the key factors to enhance the perform…
Comprehensive analysis of kinetic and fluid dynamic processes in flowing-gas diode-pumped alkali vapor amplifiers is reported. Taking into account effects of the temperature, the amplified spontaneous emission, the saturation power, the excitation of the alkali atoms to high electronic levels and the ionization, a det…
Abstract This study highlights the potential of atomic layer deposited In2O3 as a highly transparent and conductive oxide (TCO) layer in Cu(In,Ga)Se2 (CIGSe) solar cells. It is shown that the efficiency of solar cells which use Zn‐Sn‐O (ZTO) as an alternative buffer layer can be increased by employing In2O3 as a TCO b…
UNLABELLED: : Quantitative assessment of chemical reaction similarity aids database searches, classification of reactions and identification of candidate enzymes. Most methods evaluate reaction similarity based on chemical transformation patterns. We describe a tool, RxnSim, which computes reaction similarity based on…
N-Heterocyclic phosphanes react under UV irradiation in a highly selective dehydrocoupling reaction to diphosphanes and H2. Computational studies suggest that the product formation is initiated by the formation of dimeric molecular associates whose electronic excitation yields H2 and a diphosphane. Combining the dehyd…
We report on gallium droplet nucleation on silicon (100) substrates with and without the presence of the native oxide. The gallium deposition is carried out under ultra-high vacuum conditions at temperatures between 580 and 630 °C. The total droplet volume, obtained from a fit to the diameter-density relation, is used…
Multiple absorption bands in a metal-insulator-metal (MIM) nanostructure are comprehensively investigated in the visible and near-infrared (near-IR) regime. The MIM nanostructure consists of patterned gold squares with systematically varying size and period atop a thin aluminum nitride dielectric layer on a thick gold…
The grafting of benzene-trifluoromethylsulfonimide groups on LiFePO4/C was achieved by spontaneous reduction of in situ generated diazonium ions of the corresponding 4-amino-benzene-trifluoromethylsulfonimide. The diazotization of 4-amino-benzene-trifluoromethylsulfonimide was a slow process that required a high conce…
Abstract A controlled secondary building unit approach (CSA) was employed to obtain a series of ruthenium metal‐organic frameworks (MOFs) of the general formula [Ru3(BTC)2Xx]·Gg (BTC = 1,3,5‐benzenetricarboxylate; X = counter‐anion, G = guest molecules) which are structural analogues of [M3(BTC)2] (M = Cu, Zn, Ni, Cr,…
Molecular modeling techniques have been widely used in drug discovery fields for rational drug design and compound screening. Now these techniques are used to model or mimic the behavior of molecules, and help us study formulation at the molecular level. Computational pharmaceutics enables us to understand the mechani…
The combination of the dicopper platform [Cu2(L)2(THF)2] (1·2THF), where H2L is 1,1'-(1,3-phenylene)-bis-4,4-dimethylpentane-1,3-dione, and 1,4-bis(4-pyridyl)piperazine (bpp), afforded the first example of a one-dimensional polyrotaxane {[(1)(μ2-bpp)][(1)2(bpp)2]}n whose "string" and "bead" are constructed from the sa…
Metal-organic frameworks (MOFs) are attracting considerable attention because of their unique structural properties, such as high surface areas, tunable pore sizes, and open metal sites, which enable them to have potential applications in gas storage, catalysis, sensors, drug release, and separation. Also, MOFs can be…