Materials Literature
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High-temperature quantum chemical molecular dynamics simulations have been performed on model systems of thin SiC crystal surfaces with two graphene sheets placed on top of either C or Si face. In agreement with experiment, we find that (a) the C-face-attached graphene layer warps readily to form small diameter, stabl…
Abstract The mononuclear transition metal complexes [Cu(CF 3 SO 3 ) 2 1 2 ]( 1a ), [Zn(CF 3 SO 3 ) 2 1 2 ] ( 1b ), [Cu(CF 3 SO 3 ) 2 2 2 ] · 2CH 3 CN ( 2a ), and [Zn(CF 3 SO 3 ) 2 2 2 ] · 2CH 3 CN ( 2b ) have been preparedfrom the newly synthesized doxyl nitroxide ligands 4,4‐dimethyl‐2,2‐di(2‐pyridyl)oxazolidine‐ N ‐…
This is the second part of a series of articles dealing with characterization of starch based biodegradable composites. Potato, sweet potato, and corn starch varieties were used as matrices of the biocomposites. Natural fibers including jute, sisal, and cabuya were used as discrete reinforcement. Water and glycols wer…
Modeling full-scale monolithic catalytic converters using state-of-the-art computational fluid dynamics algorithms and techniques encounters a classical multiscale problem: the channels within the monolith have length scales that are ∼1–2 mm, while the converter itself has a length scale that is ∼5–10 cm. This necessi…
A measurement of the mean e-h pair creation energy ⟨Ee-h⟩ in SiC using a scanning electron microscope is presented. Uncertainties stemming from backscattering from high Z metal contacts, as well as from the semiconductor surface, are removed by explicit measurement through direct electron bombardment of the bare semic…
The optical properties of uncapped InAs∕GaAs quantum dots sitting on multiple layers of buried quantum dots are investigated through a series of samples with a different number of buried quantum dot layers. Two photoluminescence peaks are observed, one from surface quantum dots and one from buried quantum dots. Close…
As part of a comprehensive crystal-chemical study and classification of minerals and synthetic compounds with krohnkite-type or -like chains of octahedra bridged by tetrahedra, the crystal structures of wendwilsonite from Schneeberg, Saxony, Germany, with composition Ca 2 (Mg 0.90 ,Co 0.10 )(AsO 4 ) 2 ·2H 2 O, and of…
Abstract Summary: Network polysilsesquioxane spheres made solely of poly(vinylsilsesquioxane) (PVSQ) and poly(3‐mercaptopropylsilsesquioxane) (PMPSQ) were prepared from heterogeneous mixtures of triethylamine (TEA), water, and either vinyltrimethoxysilane (VTMS), or 3‐mercaptopropyltrimethoxysilane (MPTMS). The micros…
We investigate by density-functional theory simulations several elementary reactions associated to direct methane-to-methanol conversion on clean Rh(111) surfaces and on Rh adatoms on Rh(111). Energy barriers and reaction paths have been determined by the nudged elastic band method. The rate-limiting step in the proce…
X-ray absorption near-edge structure (XANES) and scanning photoelectron microscopy (SPEM) measurements have been performed for Zn1−xCoxO and Zn1−xMgxO to elucidate the effects of the doping of Co and Mg, which have very different electronegativities, on the electronic structures of ZnO nanorods. The intensities of O K…
A system of hard rods confined into a pore with slit geometry (two parallel planar substrates) is studied theoretically in the regime of high packing fraction. In this regime the bulk system exhibits a nematic phase as well as a smectic-A (spatially layered) phase. When the system is confined, strong commensuration ef…
The composites investigated in this article were polypropylene reinforced with Spanish broom (Spartium junceum) fibers. These fibers were modified with N[-3 Trimethoxysilyl propyl] ethylene diamine (Z6020) or stearic acid, which work as coupling agents between fibers and matrix. This work studied the thermal (differen…
The crystal structure of a conserved hypothetical protein corresponding to open reading frame Rv2074 from Mycobacterium tuberculosis (Mtb) has been solved by the two-wavelength anomalous dispersion method. Refinement of the molecular structure at 1.6 angstroms resolution resulted in an R(work) of 0.178 and an R(free)…
In crystalline materials, plastic deformation is driven by the non-local long-range interaction of dislocations. This interaction is responsible for a series of features that obey scaling laws, such as the formation of fractal cellular structures, the intermittent plastic flow with scale-free avalanches following a po…
Six new divalent metal selenites have been synthesized by hydro-/solvothermal methods which leads to the incorporation of the organic template as a cation or a ligand. The structure of [H(2)pip][Cu(SeO(3))(2)] (1) (pip=piperazine) features 1D anionic chains of [Cu(SeO(3))(2)](2-) which are cross-linked by the template…
We simulate a disordered assembly of particles interacting through a repulsive Yukawa potential with a small fraction of the particles coupled to an external drive. Distortions in the arrangement of the nondriven particles produce a dynamically induced effective attraction between the driven particles, giving rise to…
Abstract Hexagonal ammonium tungsten bronze, (NH 4 ) 0.33– x WO 3– y , is a possible constituent of the intermediate “tungsten blue oxide” in non‐sag (NS) tungsten production and a material of chromogenic and sensor interest. Its formation has been studied by in situ high‐temperature powder X‐ray diffraction (HT‐XRD)…
K 0.5 La 0.5 Bi 2 Nb 2 O 9 , a relaxor, was synthesized and the structural studies confirmed it to be an n=2 member of the Aurivillius oxides. The 12{h00} and 12{hk0} types of superlattice reflections in the electron diffraction patterns reflected the presence of ordered polar regions. A broad dielectric peak with fre…
Temperature-controlled reversible surface protrusions can be made on NiTi shape memory alloys and thin films as a result of indentation induced two-way shape memory effect. First, spherical indents or scratches are made on the surface of a NiTi alloy in its martensite phase. Second, the indented or scratched surface i…
This paper presents the development of an elastic model for particulate materials based on micromechanics considerations. A particulate material is considered as an assembly of particles. The stress–strain relationship for an assembly can be determined by integrating the behavior of the interparticle contacts in all o…