Materials Literature
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In this study, we report investigations of structural and electronic properties of ZnO in wurtzite (WZ), rock salt (RS) and zinc-blende (ZB) phases. Calculations have been done with full-potential linearized augmented plane wave plus local orbital method developed within the frame work of Density Functional Theory (DF…
A spherical active coated nanoparticle consisting of a silica nanocore covered concentrically with a silver nanoshell is examined analytically and numerically in the presence of one, two, or four quantum emitters modeled by electric Hertzian dipoles. The ability of the active coated nanoparticle to effectively cloak t…
Abstract Nanosilica particles are functionalized by in situ surface‐modification with trimethyl silane and vinyl silane. Resultant reactive nanosilica (coded as RNS) contains double bonds and possesses good compatibility with vinyl chloride (VC) and polyvinyl chloride (PVC). This makes it feasible for RNS to copolymer…
Tissue engineering of a biological osteochondral multilayered construct with a cartilage-interface subchondral bone layer is a key challenge. This study presented a rabbit bone marrow stromal cell (BMSC)/silk fibroin scaffold-based co-culture approach to generate tissue-engineered osteochondral grafts with an interfac…
In lactic acid bacteria and other bacteria, carbohydrate uptake is mostly governed by phosphoenolpyruvate-dependent phosphotransferase systems (PTSs). PTS-dependent translocation through the cell membrane is coupled with phosphorylation of the incoming sugar. After translocation through the bacterial membrane, the β-g…
Using scattering to improve light extraction from semiconductors is a widely adopted method to increase the efficiency of modern light-emitting devices. Recently, there has also been much interest in the potential emission enhancement provided by the strong coupling between surface plasmons and semiconductor emitters.…
We study theoretically the different transport behaviors and the electrical characteristics of a top-gated graphene field-effect transistor where boron nitride is used as the substrate and gate insulator material, which makes the ballistic transport realistic. Our simulation model is based on the Green's function appr…
Abstract Transition‐metal‐ion‐doped flame‐retardant coatings were constructed on the surface of ramie fabrics by a layer‐by‐layer (LbL) assembly technique to investigate possible cooperative actions that could improve the fabric's flame‐retardant efficiency. We found that these functional coatings, consisting of poly(…
Studies of network-forming oxide liquids are combined with studies of network-forming chalcogenide glasses to demonstrate a universal dependence of the glass forming fragility on the topological connectivity of the network. This connection between structure and dynamics is congruent with theoretical predictions for a…
The purpose of this article is to present energetic properties of surface Ti6Al4V titanium as well as surface EN-AW-2017A(PA6) aluminum alloy layers. Values of surface free energy after selected mechanical operations and ozonation were compared. In addition, the influence of different values of ozone concentration on…
I present the results of first-principles calculations of the phonon dispersions and electron-phonon coupling for BaTi${}_{2}$Sb${}_{2}$O. The phonon dispersions show a weak lattice instability near the zone corners that leads to a charge-density wave phase. The calculations of the electron-phonon coupling reveal stro…
Inhomogeneous charge distributions have important repercussions on electrostatic interactions in systems of charged particles but are often difficult to examine theoretically. We investigate how electrostatic interactions are influenced by patchy charge distributions exhibiting certain point group symmetries. We deriv…
Gold nanoshells, consisting of a nanoscale dielectric core coated with an ultrathin gold shell, have wide biomedical applications due to their strong optical absorption properties. Gold nanoshells with high absorption efficiencies can help to improve these applications. We investigate the effects of the core material,…
Mechanical systems that operate in agricultural, construction, and mining and mineral processing applications typically operate in debris-containing and thin-film lubrication environments. Consequently, the lives of rolling element bearings in these applications are often limited by surface fatigue arising from thin-f…
Magnetic resonance imaging (MRI) provides the opportunity of tracking cells in vivo. Major challenges in dissecting cells from the recipient tissue and signal sensitivity constraints albeit exist. In this study, we aimed to tackle these limitations in order to study inflammation in autoimmune encephalomyelitis. We con…
Using first-principles calculations, we perform a comprehensive study of the locations of a topological line defect (a line defect consisting of alternating pairs of pentagons and octagons or 585 LD) on the electronic and magnetic properties of zigzag graphene nanoribbon, with 12 zigzag chains (12-ZGNR) with or withou…
We have investigated the structure of the Al(13)Fe(4)(010) surface using both experimental and ab initio computational methods. The results indicate that the topmost surface layers correspond to incomplete puckered (P) planes present in the bulk crystal structure. The main building block of the corrugated termination…
Disruption of regulatory protein phosphorylation can lead to disease and is particularly prevalent in cancers. Inhibitors that target deregulated kinases are therefore a major focus of chemotherapeutic development. Achieving sensitivity and specificity in high-throughput compatible kinase assays is key to successful i…
The thermal conductance at solid-gas interfaces with different interfacial bonding strengths is calculated through Green-Kubo equilibrium molecular dynamics (EMD) simulations. Due to the finite size of the simulation system, the long-time integral of the time correlation function of heat power across the solid-gas int…
Abstract Metallodielectric materials with plasmonic resonances at optical and infrared wavelengths are attracting increasing interest, due to their potential novel applications in the fields of photonics, plasmonics and photovoltaics. However, simple and fast fabrication methods for three‐dimensional bulk plasmonic na…