Materials Literature
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Hyperpolarizability of conjugated molecules with relatively long π-system (three and more double bonds in the π-bridge) and molecular aggregates (composed of the same molecules) can be predicted at the Density Functional Theory level with the 6-31G basis set to within 5–10% (compared to 6-31+G* results), while 6-31G*…
In the present investigation, we evaluated the half-metallic-ferromagnetic/antiferromagnetic nature of Fe/Co/Ni doped ZnSe material systems. Our calculations show that for the majority spin channel, Zn0.75Fe0.25Se, Zn0.75Co0.25Se, and Zn0.75Ni0.25Se, are semiconductors, and for the minority spin channel, they are cond…
Abstract The synthesis of the C 2 ‐symmetrical ligand 1 consisting of two naphthalene units connected to two pyridine‐2,6‐dicarboxamide moieties linked by a xylene spacer and the formation of Ln III ‐based (Ln=Sm, Eu, Tb, and Lu) dimetallic helicates [Ln 2 ⋅ 1 3 ] in MeCN by means of a metal‐directed synthesis is desc…
Methods are described for detecting precipitation of ionisable drugs under conditions of changing pH, estimating kinetic solubility from the onset of precipitation, and measuring solubility by chasing equilibrium. Definitions are presented for kinetic, equilibrium, and intrinsic solubility of ionisable drugs, supersat…
Proteinous bioplastics have received renewed interest over the last decade due to an awareness of the environmental impact of conventional plastics. In the second half of the previous century, further development of proteinous bioplastics was overshadowed by the fast growth in synthetic polymer technology. Today, prot…
Hydrogen is codoped with sodium into ZnO films. X-ray photoelectron spectroscopy and secondary ion mass spectroscopy indicate that the Na concentration decreases as the substrate temperature increases. Hall-effect tests reveal a transition from n-type to p-type conduction when the growth temperature increases, which i…
We have developed an improved, windowed type environmental-cell (E-cell) transmission electron microscope (TEM) for in situ observation of gas-solid interactions, such as catalytic reactions at atmospheric pressure. Our E-cell TEM includes a compact E-cell specimen holder with mechanical stability, resulting in smooth…
The inception of cavitation in multibubble cases is studied numerically and theoretically to show that it is different from that in single-bubble cases in several aspects. Using a multibubble model based on the Rayleigh–Plesset equation with an acoustic interaction term, we confirmed that the recently reported suppres…
The ab initio full potential linearized augmented plane wave (FP-LAPW) method within density functional theory was applied to study the structural and electronic properties of the compounds SrS, SrSe, SrTe and their alloy SrS1−xSex in the NaCl structure. Results are obtained using both the local density approximation…
A new test device for temperature-dependent permeation measurement, existing of a mass spectrometer and sample holders inside a climatic chamber was developed. The front face of a sample is loaded with the atmosphere in the cabinet or a test gas mixture, respectively. The permeated species are accumulated in a cell be…
Our first-principles calculations show that if the hydrogen atoms on one of the faces of a graphane sheet (prehydrogenated graphene) are substituted with Li atoms, the resulting monolayer attains a good hydrogen storage capacity of around 3.8 wt % close to the revised Department of Energy (DOE) target. It is observed…
Grazing incident small angle x-ray scattering (GISAXS) and transmission small angle x-ray scattering studies have been carried out on periodic patterns on silicon substrates in order to determine the average morphology and arrangement of the patterned features. The GISAXS pattern exhibited rods of scattering at Bragg…
Problem statement: Silver Nanoparticles (Ag-NPs) have been synthesized by using chemical reduction method into the interlayer space of a Montmorillonite (MMT) as a solid support which is used to antibacterial application and polymer nanocomposites for fabrication of medical devices. Approach: AgNO3 and NaBH4 were used…
When a liquid droplet is located above a super-hydrophobic surface, it only barely touches the solid portion of the surface, and therefore slides very easily on it. More generally, super-hydrophobic surfaces have been shown to lead to significant reduction in viscous friction in the laminar regime, so it is of interes…
One of the major concerns related to flight safety is the impact of birds. To minimize the risks, there is the need to improve impact resistance of aircraft by developing high-performance materials and better structural design of aircraft structures. Because of their remarkable impact properties, fiber metal laminates…
Introduction of CO 2 is a facile way to tune the growth of vertically aligned double- or single-walled carbon nanotube (CNT) forests on wafers. In the absence of CO 2 , a double-walled CNT convexity was obtained. With increasing concentration of CO 2 , the morphologies of the forests transformed first into radial bloc…
Using a cryomechanical treatment method (an alternative method of intense plastic deformation), nanocrystalline bulk titanium of technical-grade purity with average grain-size up to 35nm has been obtained for the first time. The method is based on the authors’ previous investigations of the role of twinning in the low…
The specific activity of 0.8% Pt/Al2O3 catalysts in the deep oxidation of C1–C6 n-alkanes increases with an increase in the Pt particle size from 1 to 3–4 nm. Further coarsening of the particles insignificantly changes the specific activity. The size effect was studied for a series of catalysts containing platinum nan…
An ultrahigh-vacuum setup for studying the interaction of ions with a solid by the thermodesorption spectroscopy method has been developed. The residual pressure achieved in the setup after heating is <2 × 10 −7 Pa (the main component of the residual gas is H 2 ). A sample suspended by two tungsten wires is inserted i…
The authors have found that liquid gallium exhibits as a good graphitizing catalyst for a large area graphene sheet. While gallium and carbon are known to be an insoluble system, the authors have found that the catalytic reaction occurs at a very narrow interfacial region between amorphous carbon and liquid gallium. A…