Materials Literature
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The search for a method to fabricate nonspherical colloidal particles from a variety of materials is of growing interest. As the commercialization of nanotechnology continues to expand, the ability to translate particle-fabrication methods from a laboratory to an industrial scale is of increasing significance. In this…
We attribute the structural phase transition (SPT) in the parent compounds of the iron pnictides to orbital ordering. Due to the anisotropy of the ${d}_{xz}$ and ${d}_{yz}$ orbitals in the $xy$ plane, a ferro-orbital ordering makes the orthorhombic structure more energetically favorable, thus inducing the SPT. In this…
Surface-confined macromolecules known as polymer brushes are being increasing applied to a variety of areas. As more information is gained on the molecular structure of polymer brushes and how they respond to environmental stimuli, these applications are becoming wider ranging and better defined. This review seeks to…
We present a comparative study of oxygen vacancies in In2O3, SnO2, and ZnO based on the hybrid-functional method within the density-functional theory (DFT). For In2O3 and SnO2, our results provide strong evidence of shallow donor states at oxygen vacancies. In comparison with the (semi)local exchange-correlation appro…
We present a first-principles study of the atomic, electronic, and magnetic properties of two-dimensional (2D), single and bilayer ZnO in honeycomb structure and its armchair and zigzag nanoribbons. In order to reveal the dimensionality effects, our study includes also bulk ZnO in wurtzite, zincblende, and hexagonal s…
Using density-functional tight-binding (DFTB)-based quantum chemical molecular dynamics at 2500 and 3000 K, we have performed simulations of benzene combustion by gradually reducing the hydrogen to carbon (H/C) ratio. The accuracy of DFTB for these simulations was found to be on the order of 7−9 kcal/mol when compared…
Ternary carbides of titanium and aluminium were prepared via mechanical alloying and following heat treatment. Effects of the starting materials, milling time and heat treating temperature were investigated. In order to study the structural and morphological evolutions of the ball milled and annealed powders, X-ray di…
The ArsA ATPase belongs to the P-loop GTPase subgroup within the GTPase superfamily of proteins. Members of this subgroup have a deviant Walker A motif which contains a signature lysine that is predicted to make intermonomer contact with the bound nucleotides and to play a role in ATP hydrolysis. ArsA has two signatur…
Abstract The development of flexible electronics requires the patterning of conductive and active semiconductor films. Although inorganic materials such as indium tin oxide and metal nanoparticles have high conductivity and transparency, their poor interfacial adhesion with organic layers, lack of flexibility, high we…
Abstract New synthetic strategies for thiophene‐nickel(II)porphyrin hybrid molecules are described. Three principles—linear direct, linear spacer and lateral spacer connectivities—were realised and compared with respect to their electrochemical behaviour. Computational investigations by DFT methods confirm experimenta…
A new 3-D supramolecular compound based on a Keggin polyoxometalate and lanthanide (Ln) coordination cations [Ce(H2O)3L3]2[HSiMo12O40]2[L] ⋅ 7H2O (1) (L = isonicotinic acid) has been synthesized and characterized by routine methods. Compound 1 has a water chain with trimeric and hexameric water clusters trapped in the…
We report an intraparticle surface plasmon coupling in Au nanorod structures consisting of half smooth and half nanoporous surface morphology; the relative ratio and the diameter difference between each block were important in determining the overall optical properties of such nanostructures.
Present investigation is aimed at developing duplex stainless steels through powder metallurgy route and study the effect of sintering atmospheres on density, mechanical properties and microstructures. Duplex stainless steel composition was prepared from the mixture of 316L and 430L alloyed powders. The powders were m…
Using microscopic and macroscopic studies we have derived a comprehensive picture of the relation between the conduction routes and the transport mechanisms in the $\ensuremath{\mu}c\text{-S}:\text{H}/a\text{-Si}:\text{H}$ composite system. In particular, we have established that in this system the increase of the fra…
Manufactured carbon/epoxy composite surfaces were analysed before and after CF4 plasma treatment in order to study their wettability with the aim to master adhesion properties. Roughness and XPS surface composition on raw and plasma treated surfaces have been correlated to surface free energy measurements. The analyti…
Abstract The ability of Tinuvin 622, a Hindered Amine Stabilizer (HAS), in decreasing of radiation damage to commercial PMMA matrix used in manufacturing of medical supplies was examined. Effects of gamma irradiation in PMMA specimens irradiated at dose range of 10–60 kGy were assessed by comparison of the variation o…
Abstract Composites of poly(3‐hydroxybutyrate)‐ co ‐poly(3‐hydroxyvalerate) (PHBHV) with 6% of 3‐hydroxyvalerate (HV) and natural rubber (NR) were prepared by a solvent‐casting method. Different approaches were tested for the composite preparation. Both PHBHV and NR were dissolved in chloroform, followed by its evapor…
Abstract A stannate chemical conversion process followed by an activation procedure was employed as the pre‐treatment process for AZ91D magnesium alloy substrate. Zn was electroplated onto the pre‐treated AZ91D magnesium alloy surface from pyrophosphate bath to improve the corrosion resistance and the solderability. T…
Electronic and magnetic dynamics at a single interface of antiferromagnetic manganites, ${\text{LaMnO}}_{3}/{\text{SrMnO}}_{3}$, were studied with time-resolved second-harmonic generation and time-resolved nonlinear magneto-optical Kerr effect. The temporal evolution of the respective signals shows clear differences;…
Abstract Triphenylamine‐based oligomers and polymers with linear, hyperbranched, star‐shaped or dendrimer architectures have been synthesized and studied due to their interesting electro‐optical properties. In many cases insoluble materials are obtained. In this study, we report the synthesis of grafted polytriphenyla…