Materials Literature
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Structural and dynamical properties of amorphous silicon-germanium $(a\ensuremath{-}{\mathrm{Si}}_{1\ensuremath{-}x}{\mathrm{Ge}}_{x})$ alloys have been examined by molecular dynamics simulations using the Tersoff interatomic potential. Amorphous networks were generated by rapid quenching from liquid ${\mathrm{Si}}_{1…
A good correlation between the experimental UV/Vis spectra of titanium-containing catalysts and the photophysical properties calculated using time-dependent density functional theory (TD-DFT) has been found for a ligand to metal charge transfer (LMCT) from an oxygen atom to a TiIV ion (see scheme). This finding makes…
Abstract Processing conditions determine both the morphology and the carbon black (CB) distribution in conductive polymer composites (CPCs). Good control of these parameters is essential to obtain reproducible electrical properties. We found that for extruded tapes of poly(butylene terephthalate) (PBT)/poly(olefin) (O…
Fluorination of single-walled carbon nanotubes by reaction with elemental fluorine at elevated temperatures provides fluorinated single-walled carbon nanotubes (F-SWNT), which have the highest degree of functionalization (up to F/C = 1/2) of any derivatized carbon-nanotube material reported to date. Also, F-SWNTs have…
In this work we investigated the hydrogen storage properties of stoichiometric Mg 2 Ni intermetallic nanoparticles produced from Mg and Ni nanoparticles. The mean size of the Mg 2 Ni particles is about 30–50 nm and the lattice constants of the Mg 2 Ni compound are a = 5.22 Å, c = 13.29 Å. The Mg 2 Ni compound showed e…
Abstract Natural fiber–biopolymer composites have been prepared using flax and poly(3‐hydroxylbutyrate) bipolyesters (PHB). The biopolyesters consist of the homopolyester PHB and its copolymers with 5 and 12% 3‐hydroxyvalerate (PHV). These biopolymer–natural fiber composites provide structures totally composed of biod…
Abstract Summary: For speeding‐up preparation as well as investigating new polymeric materials, combinatorial techniques, parallel experimentation, and high‐throughput screening methods represent a very promising approach in polymer chemistry: a large variety of parameters can be screened simultaneously resulting in n…
The combination of inorganic nanoparticles with biological functionality, such as the ATP-triggered release of CdS nanoparticles from inclusion complexes with chaperonins (see schematic illustration), opens up innovative approaches to novel hybrid devices applicable in biomedical sensing and the fabrication of advance…
Controlling water exchange: Square antiprism (SAP; left) and twisted square antiprism (TSAP; right) coordination isomers of LnIIIDOTA-type complexes (DOTA=1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid) may be isolated by choosing substituents on the ring and arms with identical chirality for the TSAP isomer…
Using first-principles density-functional calculations we have studied the interactions of molecular oxygen with a partially reduced rutile ${\mathrm{TiO}}_{2}$ (110) surface. In agreement with experiments, a number of different ${\mathrm{O}}_{2}$ adsorption states, both molecular and dissociated, have been found. The…
The theoretical model is fully developed and the test rig is designed for the measurements of microwave parameters of unclad and laminated dielectric substrates. The geometry of the electromagnetic field in the resonator allows dielectric measurements with electric field component orthogonal to the sample surface. The…
We compare two different approaches to investigations of many-electron systems. The first is the Hartree-Fock (HF) method and the second is the Density Functional Theory (DFT). Overview of the main features and peculiar properties of the HF method are presented. A way to realize the HF method within the Kohn-Sham (KS)…
The multiscale Monte-Carlo algorithm outlined in Bai and Brandt[1] is applied to a simple model of the polypeptide backbone. Effective coarse level Hamiltonians are derived by a fast Newtonian iterative scheme. The coarse Hamiltonian parameters are adjusted so that local structural properties have the same value in bo…
The title compound, lead bismuth calcium sodium phosphate, Pb(4.6)Bi(0.4)Ca(2.6)Na(2.4)(PO(4))(6) crystallizes in the apatite structure type, with vacancies in sites 2a or 2b that are normally occupied by anions. The fact that the Bi and Pb ions are mainly localized in the 6h sites confirms the electron lone-pair infl…
Aromatic hydrocarbon vapors adsorb to the air/water interface and are transported by wet deposition processes via fog, mist, and rain. A falling droplet apparatus was used to study the adsorption and uptake of naphthalene vapor on water droplets with diameters ranging from 14 to 200 microm. Uptake of naphthalene vapor…
Quantitative image analysis of transmission electron micrographs (TEM) of poly(ethylene terephthalate) (PET) thin sections was performed and compared to data obtained by small-angle X-ray scattering (SAXS) on the same samples. Different methods to analyze the TEM images are presented, and the results are compared with…
A trisilanol derivative of polyhedral oligomeric silsesquioxanes (POSS), trisilanolisobutyl-POSS, has recently been reported to form stable monolayers at the air/water interface. Moreover, the trisilanolisobutyl-POSS monolayer undergoes a nonequilibrium structural transition (collapse) around a surface pressure of Rho…
A series of diacetylene-containing polymers were prepared by oxidative coupling polymerization of 9,9-bis(4-propargyloxyphenyl)fluorene and dipropargyl 4,4‘-(hexafluoroisopropylidene)diphthalimide. The polymers had molecular weights of 42 000−235 300 and polydispersity indices of 1.1−1.8 as determined by gel permeatio…
Highly photoluminescent glass was prepared by embedding water-soluble nanocrystals in a glass matrix using a novel sol-gel process. Thiol-stabilized CdTe nanocrystals and aminopropyltrimethoxysilane were found to be the best combination in the preparation. The synthesis process had to be optimized to avoid nanocrystal…
Gallium trichloride, GaCl 3, reacts with the in situ prepared sodium salt of an aminoalkoxide or iminoalkoxide, denoted as NaL, to give the disubstituted compounds GaL 2 Cl, where L = OC(CF 3 ) 2 CH 2 NMe 2 ( 1 ), OC(CF 3 ) 2 CH 2 C(Me) NMe ( 2 ). Single-crystal X-ray diffraction studies on 1 and 2 indicated the forma…