Materials Literature
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The repulsive interaction between two atoms at short distances is studied in order to explore the range of validity of standard first-principles simulation techniques and improve the available short-range potentials for the description of energetic collision cascades in solids. Pseudopotentials represent the weakest a…
Structural and electronic properties have been investigated for a series of Re-based ordered double perovskites, ${A}_{2}M{\mathrm{ReO}}_{6}$ $(A$=Sr,Ca; $M$=Mg,Sc,Cr,Mn,Fe,Co,Ni,Zn), which contain some prospective candidates of the high-temperature half-metals for future spin-electronic use. Neutron diffraction measu…
A variety of experimental and theoretical approaches show that, akin to linear polymers, dendrimers in good solvent conditions are best described as flexible macromolecular aggregates with a dense core and fluctuating monomer groups. We present theoretical and simulational evidence of how the shape and inner structure…
Effects of mechanical machining on the magnetic properties of small NdFeB magnets were investigated by pulsed field magnetometry. Unlike the large sample, the small magnets machined by spark wiring, diamond cutting and hand grinding showed a kink on the second quadrant of demagnetization curves. The breaking samples r…
Highly spin polarized Heusler alloys, NiMnSb and ${\mathrm{Co}}_{2}\mathrm{MnSi},$ attract a great deal of interest as potential spin injectors for spintronic applications. Spintronic devices require control of interfacial properties at the ferromagnet:semiconductor contact. To address this issue we report a systemati…
Abstract The effects of supercritical carbon dioxide (SC CO 2 ) fluids on the morphology and/or conformation of poly(ethylene oxide) (PEO) in PEO/poly(methyl methacrylate) (PMMA) blends were investigated by means of differential scanning calorimetry (DSC), wide‐angle X‐ray diffraction (WAXD), and Fourier transform inf…
Low-viscosity oligomers 1,9-bis[2‘-(4-cyclohexenyl-1,2-epoxy)ethyl]-1,1,3,5,7,9,9-heptamethyl-3,5,7-tris(1‘H,1‘H,2‘H,2‘H-perfluorooctyl)pentasiloxane ( VII ), 1,9-bis[2‘-(4-cyclohexenyl-1,2-epoxy)ethyl]-1,1,3,5,7,9,9-heptamethyl-3,5,7-tris(3‘,3‘,3‘-trifluoropropyl)pentasiloxane ( VIII ), and 1,9-bis[2‘-(4-cyclohexenyl…
Abstract A polymer–metal complex is a metal complex containing a polymer ligand, showing a remarkably specific structure in which central metal ions are surrounded by a colossal polymer chain. Based on this polymeric ligand, the polymer–metal complex has interesting and important characteristics, especially catalytic…
Abstract This work presents a model of a fixed‐bed reactor for the catalytic partial oxidation of methane to synthesis gas at short contact time. The transient model, one dimensional in space, accounts for separate energy equations for the gas and solid phases, interphase heat and mass transfer, internal radiation wit…
Abstract With the introduction of an additional interfacial tension (or hysteresis tension) to describe the effect of the surficial roughness on the liquid‐solid contact angle hysteresis, both contact angle and its hysteresis were derived from mechanical equilibrium and were perfectly consistent with thermodynamics. T…
Abstract The phase morphology and the mechanism of the compatibilization in ternary blends of PET/EBM (ethylene buten rubber)/ionomer (partially neutralized ethylene and methyl methacrylic acid copolymer, EMAA) are examined. Applying the repulsion idea in random copolymer, the ionomer was selected as an encapsulating…
Quantum transport effects in a molecular junction composed of a nanosized graphite sheet and two gold leads are studied on the basis of Landauer's formalism. The formulation for tunneling current by Caroli, Combescot, Nozieres, and Saint-James is extended to incorporate multiple interactions in a metal−insulator conne…
The interest in thin and ultrathin oxide films is increasing rapidly due to the new properties and the many possible technological applications of such materials. In this frame the interaction with water, a major constituent of our atmosphere, is an essential issue for a better characterization of oxide film-based dev…
We report the investigation of surface forces between polyelectrolyte multilayers of poly(allylamine hydrochloride) (PAH) and poly(styrenesulfonate sodium salt) (PSS) assembled on mica surfaces during film buildup using a surface force apparatus. Up to four polyelectrolyte layers were prepared on each surface ex situ,…
Amorphous hydrogenated carbon (a-C:H) has been shown to be a potential material in biomedical devices such as artificial heart valves, bone implants, and so on because of its chemical inertness, low coefficient of friction, high wear resistance, and good biocompatibility. However, the biomedical characteristics such a…
Abstract CO 2 ‐assisted polymer processing is proposed as an alternative route for intractable and high molecular weight polymers based on the plasticization effects of CO 2 and its direct effect on the melting behavior of semicrystalline polymers. A modified processing system was used to process a variety of polymers…
The reaction of Mn and Cd in alkali metal polythioarsenate fluxes afforded four new compounds featuring molecular anions. K(8)[Mn(2)(AsS(4))(4)] (I) crystallizes in the monoclinic space group P2/n with a = 9.1818(8) A, b = 8.5867(8) A, c = 20.3802(19) A, and beta = 95.095(2) degrees. Rb(8)[Mn(2)(AsS(4))(4)] (II) and C…
Pressure-induced transformations in the atomic and electronic structure of amorphous germanium $(a\ensuremath{-}\mathrm{Ge})$ have been investigated by using x-ray absorption spectroscopy (XAS) combined with energy-scanning x-ray diffraction. Our data show that an abrupt change in the local structure and in the electr…
A novel series of naphthalimide dendrimers has been synthesized based on a convergent and divergent combined approach. The dendrimers consist of naphthalimide-based cores, Fréchet-type poly(aryl ether) dendrons, and carbazole (CZ) or oxadiazole (OXZ) peripheral groups. The higher generation dendrimer has site-isolatio…
The reaction of dipyrromethanedicarbinols with pyrrole leading to meso-substituted corroles was investigated to determine whether mild acid catalysts [Dy(OTf)(3), Yb(OTf)(3), Sc(OTf)(3), and InCl(3)] known to provide porphyrins from dipyrromethanecarbinol species while suppressing undesired reversibility (resulting in…