Materials Literature
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A direct implementation of the reduced multiplication scheme of the Rys—Gauss quadrature in the computation of the second-order geometric derivatives for MCSCF wavefunctions is presented. Characteristics unique to this implementation are simultaneous evaluation of first- and second-order two-electron integral derivati…
The microstructural development and magnetic properties of MnZn ferrites doped with various amounts of CaO and sintered in atmospheres containing various oxygen concentrations were investigated. The results indicate a strong link among the amount of CaO segregated in the grain boundary, the oxygen concentration during…
A linear low density polyethylene (LLDPE) was functionalized with diethyl maleate (DEM) using different amounts of a peroxide as initiator. The modified polymers were characterised by means of FTIR and 1H NMR spectroscopy and the percentage of grafted DEM was determined. When the initiator concentration is increased f…
Amphiboles were synthesized along the joins tremolite-fluorotremolite, richterite-fluororichterite and potassic-richterite-potassic-fluororichterite at 750 °C and 1 kbar P(H 2 O). Infrared spectra of the amphiboles were recorded in the principal OH-stretching region. Amphiboles of the tremolite-fluorotremolite series…
A study of diamond growth at pressures below 20 mTorr by using an inductively coupled radio frequency plasma is presented. Emissive and Langmuir probes, and optical emission spectroscopy were used to examine the plasma, and deposits were obtained on single crystalline silicon and diamond substrates with controlling th…
We investigated bulk laser damage in CsLiB 6 O 10 (CLBO) and its relation to crystal structure. The damage thresholds of CLBO, with the laser irradiation direction || <001> and polarization || <100>, were determined to be 29 GW/cm 2 at 1.064 µm, and 6.4 GW/cm 2 at 0.266 µm, using a single-shot Q -switched…
Biogenic calcites show various chemical contents (Sr and Mg) related to the systematic position of the organisms. It is well known that algae, octocorallia, and echinoderm tests are composed of high Mg calcites, whereas mollusc shells are composed of lower Mg calcites. DRIFT (diffuse reflectance infrared Fourier trans…
Enhancements in selectivity by a factor of 4 to 18 were observed in the near critical regions of ammonia during the Co- and Ni-catalyzed synthesis of 1,3-diaminopropanes. These results are attributed to the higher concentration of ammonia at the surface of the catalyst, which favors the amination and suppresses degred…
The relationship between the microphase morphology and stress−strain behavior of a polystyrene- block -polybutadiene- block -poly(ε-caprolactone) SBC triblock copolymer has been investigated with polystyrene as the major component. The semicrystalline PCL block does not change significantly the basic morphology, but i…
Calculations of the hole concentration and its activation energy in boron-doped diamond are presented. The detailed structure of the valence band is taken into account by using a temperature-dependent degeneracy factor. The calculations indicate that the customary disregard of the spin-orbit band leads to the overesti…
The results of 0.5-1.0 ns molecular dynamics simulations of the collagen-like peptides [(POG)4(POA)(POG)4]3 and [(POG)9]3 (POG: proline-hydroxyproline-glycine) are presented. All simulations were performed using the AMBER-94 molecular mechanical force field with a shell of TIP3P waters surrounding the peptides. The in…
An instrument to facilitate small- and wide-angle x-ray scattering measurements of samples under elevated hydrostatic pressures or exposed to pressure jumps is described. Pressure from atmospheric up to 0.35 GPa is produced by a motor-driven, piston-type generator and transferred through a network containing pressuriz…
Transferral of the interesting fluorescence properties, seen in solution, of a brittle solid polymer with a conjugated backbone to a material in a more convenient state is shown to be possible. A flexible, mesomorphously structured film is obtained by complexing the brittle polymer with a surfactant, resulting in the…
Results are reported from molecular dynamics simulations of glass forming films with ${\mathrm{Ni}}_{0.5}{\mathrm{Zr}}_{0.5}$ adapted potentials, which show a dramatic enhancement of the dynamics near the surface. After relaxation of the film for ${10}^{\ensuremath{-}8}--{10}^{\ensuremath{-}7}$ s, the dynamics is inve…
It is demonstrated experimentally that an irradiation-induced transformation of planar as well as curved graphite to diamond can be carried out without applying pressure. A specimen containing both graphite and diamond is irradiated at high temperature with an electron beam in an electron microscope. It is observed th…
The results of theories of the Ostwald ripening and coalescence applied to molten quiescent polymer blends with dispersed phase structure were analyzed. From a comparison of predictions of the theories with available experimental results follows that coarsening of the phase structure in quiescent polymer blends with m…
Glass temperature depression, measured by means of dynamic mechanical analysis, of elastomers blended together with isotactic, syndiotactic, and atactic poly(propene), PP, was detected for the first time. Two-phase melt blends consisting of PP and elastomers such as polystyrene- block -poly(ethene- co -1-butene)- bloc…
The combustion performance of polyamide 6 (PA 6) and poly(butylene terephthalate) (PBT), both fire retarded by phosphorus oxynitride (PON), was studied by oxygen index (OI) and Underwriters Laboratory UL94 tests. It was shown that either PON alone or in combination with different co-additives is efficient in PA 6 and…
We study theoretically convection phenomena in a laterally extended planar nematic layer driven by an ac-electric field (electroconvection in the conduction regime) or by a thermal gradient (thermoconvection). We use an order-parameter approach and demonstrate that the sequence of bifurcations found experimentally or…
Only the second octahedral, paramagnetic copper(III) complex (S=1) has now been synthesized and characterized. Six thiolato bridging ligands in the heterotrinuclear species [LCoIIICuIIICoIIIL](ClO4)3⋅2 Me2CO (L=1,4,7-tris(4-tert-butyl-2-sulfidobenzyl)-1,4,7-triazacyclononane) stabilize this rare electron configuration…