Materials Literature
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This paper considers the homogeneous packing of binary hard spheres in an equimolar stoichiometry, and postulates the densest packing at each sphere size ratio. Monte Carlo simulated annealing optimizations are seeded with all known atomic inorganic crystal structures, and the search is performed within the degrees of…
Synthetic polymers, typically prepared by addition polymerization or stepwise polymerization, are used constantly in our daily lives. In recent years, polymer scientists have focused on more environmentally friendly synthetic methods such as mild reaction conditions and biodegradable condensation polymers, including p…
MOTIVATION: Mutating residues into alanine (alanine scanning) is one of the fastest experimental means of probing hypotheses about protein function. Alanine scans can reveal functional hot spots, i.e. residues that alter function upon mutation. In vitro mutagenesis is cumbersome and costly: probing all residues in a p…
Single-crystalline, monodisperse copper sulfide nanocrystals with controlled sizes, shapes, and phases were successfully synthesized via a simple, low-cost, and environmentally friendly chemical reaction of CuCl 2 and S in oleylamine at 100−180 °C. It was found that the molar ratios of [CuCl 2 ]:[S] played the critica…
Well-defined hexangularly faced CdS nanorod arrays were fabricated via a facile one-step and nontemplate hydrothermal approach in large scale by using biomolecules of glutathione as capping agents. Structural and morphological evolutions of CdS nanorod arrays were studied by scanning electron microscopy, transmission…
We report the synthesis and characterization for the first examples of monolithic low-density carbon aerogel (CA) nanocomposites containing double-walled carbon nanotubes. The CA nancomposites were prepared by the sol-gel polymerization of resorcinol and formaldehyde in an aqueous surfactant-stabilized suspension of d…
A complex between cetyltrimethylammonium bromide (CTAB) surfactant and silver bromide (CTASB) is recognized by NMR and X-ray photoelectron spectroscopy (XPS) to be the entity at the surface of gold nanorods, resulting from an in situ formation in the classical scheme of synthesis. It can thus be introduced directly al…
We predict atomic, electronic, and magnetic structures of a hypothetical compound LaOFeSb by first-principles density-functional calculations. It is shown that LaOFeSb prefers a stripe-type antiferromagnetic phase (i.e., spin density wave (SDW) phase) to the non-magnetic (NM) phase, with a larger Fe spin moment and gr…
Electrical conductivity, thermopower and magnetic properties of Fe-intercalated Fe0.33VSe2 has been reported between 4.2K - 300K. We observe a first order transition in the resistivity of the sintered pellets around 160K on cooling. The electronic properties including the transitional hysteresis in the resistance anom…
Iron-based oxypnictides substituted with yttrium have been prepared via a conventional solid state reaction. The product after first 50 hours of reaction showed diamagnetic-like transition at around 10 K but was not superconducting, while additional 72 hours of high temperature heat treatment was required to yield sup…
We present a unified theory of magnetic damping in itinerant electron ferromagnets at order $q^2$ including electron-electron interactions and disorder scattering. We show that the Gilbert damping coefficient can be expressed in terms of the spin conductivity, leading to a Matthiessen-type formula in which disorder an…
An early-stage version of simulation package ' ELSES' (Extra-Large-Scale Electronic-Structure calculation) is developed for electronic structure and dynamics of large systems, particularly, nm-scale or 10nm-scale systems (www.elses.jp). Input and output files are written in the Extensible Markup Language (XML) style f…
The ability to tailor the properties of semiconductor nanocrystals through creating core/shell heterostructures is the cornerstone for their diverse application in nanotechnology. The band-offsets between the heterostructure components are determining parameters for their optoelectronic properties, dictating for examp…
Elevated temperature is frequently used to accelerate the aging process in polymers that are associated with medical devices and other applications. A common approach is to assume that the rate of aging is increased by a factor of 2(DeltaT/10), where DeltaT is the temperature increase. This result is a mathematical ex…
Molecular simulations were performed to study the interactions between a protein (lysozyme, LYZ) and phosphorylcholine-terminated self-assembled monolayers (PC-SAMs) in the presence of explicit water molecules and ions. The results show that the water molecules above the PC-SAM surface create a strong repulsive force…
A new design of decorative tungsten oxide coatings is presented. The coatings were deposited with a graded refractive index by magnetron sputtering from a tungsten target and pulsing the reactive gas. The controlled injection of the reactive gas can produce a concentration profile gradient from pure tungsten to tungst…
Abstract Nanocomposites based on an amorphous copolyester (PCTG) were obtained by melt mixing, changing the screw speed and the nature of the surfactant, which differed in polarity and molecular volume. Using Young's modulus as a measure of the dispersion level, a less‐polar nature and a higher molecular volume of the…
Abstract A finite‐volume based mathematical model has been developed for modeling hydrogen production by a tubular cell of solid oxide steam electrolyzer (SOSE), taking into account the electrochemical reactions and heat/mass transfer effects. The model is composed of three systems of nonlinear equations that govern t…
We report the direct growth of vertically well-aligned single-crystal ZnO nanorods on a polyimide film by low-temperature catalyst-free metal organic chemical vapor deposition at 450 °C. The polyimide film maintained its flexibility after the nanorods were grown. The growth direction of the nanorods was along the c -a…
Wear by slurry abrasion occurs in extruders, slurry pumps and pipes carrying slurry of minerals and ores in mineral processing industries. The wear life of components used under slurry abrasion conditions is governed by process parameters, properties of abrasive particles in slurry and material properties. In this pap…