Materials Literature
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In this study we explore a systematic procedure to coarsen a microscopic model towards a mesoscopic model. The procedure is applied to a system of chains of ten beads, representing a low molecular weight polymer melt. Our method consists of defining coarse-grained sites in the microscopic system, and calculating their…
A common valence force field for polycyclic aromatic hydrocarbons (PAHs) and graphite has been used in order to explain their Raman spectra from a unified viewpoint. On this basis the correlation observed between experimental spectra has been explained and rationalized. Quantum chemical density functional theory calcu…
We consider the localized phonon states created by defects of various geometries near the edge of an optical-phonon branch. The averaged Green's function is calculated to study the Raman line shape. The phonon scattering by the defects induces broadening and line shape asymmetry. The contribution of localized states t…
We generate a series of pseudopotentials to examine the relationship between pseudoatomic properties and solid-state results. We find that lattice constants and bulk moduli are quite sensitive to eigenvalue, total-energy difference and tail norm errors, and clear correlations emerge. These trends motivate our identifi…
Susceptibility, ESR, and magnetization measurements have been performed on single crystals of an $S\phantom{\rule{0ex}{0ex}}=\phantom{\rule{0ex}{0ex}}1$ bond alternating chain compound: $[\mathrm{Ni}(333\ensuremath{-}\mathrm{tet})(\ensuremath{\mu}\ensuremath{-}{\mathrm{NO}}_{2})]({\mathrm{ClO}}_{4})$ $(333\ensuremath{…
A novel microscopic mechanism of bidirectional structural changes is proposed for the photoinduced magnetic phase transition in Co-Fe Prussian blue analogs on the basis of ab initio quantum chemical cluster calculations. It is shown that the local potential energies of various spin states of Co are sensitive to the nu…
We present a theory of magnetic anisotropy in ${\mathrm{III}}_{1\ensuremath{-}x}{\mathrm{Mn}}_{x}\mathrm{V}$-diluted magnetic semiconductors with carrier-induced ferromagnetism. The theory is based on four- and six-band envelope function models for the valence-band holes and a mean-field treatment of their exchange in…
We consider the small-angle multiple neutron scattering and a possibility of its model-free analysis by the inverse problem method. We show that the ill-defined problem is essentially regularized by use of a planar detector without a "beam-stop" facility. We analyze the obtained expressions with the examples of differ…
An ordered anodic porous alumina membrane has been used as a lithographic mask of SF6 fast atom beam etching to generate a 100 nm period antireflection structure on a silicon substrate. The antireflection structure consists of a deep hexagonal grating with 100 nm period and aspect ratio of 12, which is a fine two-dime…
We compared the mechanical properties of 'ordinary' bovine bone, the highly mineralized bone of the rostrum of the whale Mesoplodon densirostris, and mother of pearl (nacre) of the pearl oyster Pinctada margaritifera. The rostrum and the nacre are similar in having very little organic material. However, the rostral bo…
A mixture consisting of a nematic acrylate and a chiral diacrylate lightly doped with Exalite 428, a laser dye, was prepared into thin films for in situ photopolymerization. The laser dye served to regulate the photocuring intensity profile into the film and as a light emitter. With optimized chemical composition, pho…
N-Alloyed activated carbon fibers (ACFs) were prepared by chemical vapor deposition (CVD) of pyridine on pitch-based ACF at 973−1273 K for 30−120 min. The N-alloyed ACFs were characterized by N 2 adsorption at 77 K, elemental analysis, scanning electron microscopy, and X-ray photoelectron spectroscopy (XPS). The nitro…
Composite clay nanostructures (CCNs) were observed in intercalating Laponite clay with alumina in the presence of alkyl polyether surfactants which contain hydrophobic alkyl chains and ether groups. Such nanostructured clays are highly porous solids consisting of randomly orientated clay platelets intercalated with al…
Three-dimensional (3D) macroporous morphology of a silica gel, formed as a result of the phase separation parallel to the sol−gel transition, was observed in real space by laser scanning confocal microscopy. The 3D image of the silica gel skeleton that was sintered into full dense pure silica glasses clearly demonstra…
The general study of crystal growth of spherical-like nanoparticles involves monitoring the kinetics during the progress of the reaction. In the case of cadmium sulfide (CdS), cadmium acetate and sodium sulfide are employed as starting reagents that are dissolved in different solvents (ethylene glycol, glyme, diglyme,…
Silica-pillared layered manganese oxide with high surface area and high thermal stability was first synthesized from birnessite(H)-type manganese oxide by intercalation of octylamine followed by tetraethyl orthosilicate (TEOS) molecules and then by solvothermal treatment in TEOS liquid. Layered phases of manganese oxi…
In the absence of coalescence, coarsening of emulsions (and foams) is controlled by molecular diffusion of the dispersed-phase species from one emulsion droplet (or foam bubble) to another. Previous studies of dilute emulsions have shown how the osmotic pressure of a trapped species within droplets can overcome the La…
Charge optimization methods facilitate examination and, potentially, improvement of electrostatic interactions between binding partners. Here charge optimization was applied to the chorismate mutase from Bacillus subtilis binding an endo -oxabicyclic transition-state analogue. Electrostatically optimized templates bas…
The solubilities of the disodium salt hemiheptahydrate of ceftriaxone in water + ethanol at (10, 20, and 30) °C are presented by using the gravimetrical method. The densities of the saturated solutions are also determined with a digital densimeter (Anton Paar, model DMA 45) at 30 °C. The solubility of the disodium sal…
The pore-opening size of MCM-41 is tailored to be in the microporous region using a chemical vapor deposition technique for selective tailoring. Although the pore opening is narrowed, the internal pore body of MCM-41 remains unchanged so the pore volume retains a substantial portion (80%) of its original value. The ad…