Materials Literature
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Molecular dynamics simulations of a melt of freely rotating chains of 1,4-polybutadiene (FRC-PBD) have been performed over a wide range of temperature. Removal of the dihedral barriers in FRC-PBD allows for complete resolution of the Johari-Goldstein beta process from the primary alpha process in the simulation time w…
Using resonant-ultrasound spectroscopy, we measured alpha-plutonium's bulk modulus $B$ between 298 and $18\phantom{\rule{0.3em}{0ex}}\mathrm{K}$. Fitting the measurements to an Einstein-oscillator-based function gave the zero-temperature bulk modulus ${B}_{o}=70.9\phantom{\rule{0.3em}{0ex}}\mathrm{GPa}$. We compare ou…
We present a structural model for quasiperiodic monolayers formed on the fivefold surface of an icosahedral AlPdMn quasicrystal, based on ab initio density functional calculations. As a starting point we have investigated the relative stability of unsupported triangular, square, and quasiperiodic monolayers. The unsup…
We have performed a systematic investigation of the longitudinal and transverse magnetoresistance of a single ferromagnetic domain in ${\mathrm{Ga}}_{1\ensuremath{-}x}{\mathrm{Mn}}_{x}\mathrm{As}$. We find that, by taking into account the intrinsic dependence of the resistivity on the magnetic induction, an excellent…
Abstract For Abstract see ChemInform Abstract in Full Text.
We report an optical properties investigation of randomly oriented polycrystalline solids with anisotropic crystal structure. Using fresnoite as the model material, we demonstrate several domain size effects, most notably that a cross-polarization response is observed for the case of large randomly oriented crystallit…
Abstract In this study a series of Ru III complexes, chelated by analogues of ethylenediaminetetraacetic acid (edta) and diethylenetriaminepentaacetic acid (dtpa), were produced and tested for NO scavenging ability. Modifications to the edta and dtpa ligand frameworks were made in an effort to alter the reactivity, aq…
The one-dimensional Holstein-Hubbard model with two electrons of opposite spin is studied using an extension of a recently developed quantum Monte Carlo method and a very simple yet rewarding variational approach, both based on a canonically transformed Hamiltonian. The quantum Monte Carlo method yields very accurate…
The Tisza River is a large tributary of the Danube River. The largest reservoir of the river is the Kisköre reservoir, and there are furthermore a great number of oxbows in the vicinity of the river. In February and early spring 2000 serious amounts of cyanide and heavy metal pollution were spilled into the Tisza Rive…
Abstract In this paper, the implications of melt miscibility on the thermal and mechanical properties of linear low‐density polyethylene (LLDPE)/high‐density polyethylene (HDPE) blends were assessed with respect to the influence of the comonomer type. The influence of the latter was examined by selecting one butene LL…
Ein flaches Radikal: Sauerstoffverbrücktes Triphenylamin 1 und sein Radikalkation 2 wurden hergestellt. Die neutrale Verbindung hat die Form einer flachen Schale, während das Radikalkation planar ist. Die Eigenschaften des sehr stabilen Radikalkations wurden identifiziert; solche Verbindungen könnten sich für Anwendun…
The Laboratoire Infrarouge (LIR) of the Electronics and Information Technology Laboratory (LETI) has been involved since 1993 in the development of subsequent bolometer technological process that aims at reducing the pitch of the amorphous silicon based uncooled microbolometer FPAs. These developments are primarily dr…
Theoretical methods based on density functional theory have been employed to analyze the exchange interactions in a Fe8 complex with single-molecule magnet behavior. The four exchange coupling constants, calculated by using a hybrid functional, provide an accurate description of the experimental magnetic susceptibilit…
The isotropic to nematic transition in a system of soft spherocylinders is studied by means of grand canonical Monte Carlo simulations. The probability distribution of the particle density is used to determine the coexistence densities of the isotropic and the nematic phases. The distributions are also used to compute…
The tight-binding Stoner model of band magnetism is generalized to account for local charge neutrality by working within the tight-binding-bond (TBB) representation of the binding energy. We show that the analytic forces within this TBB Stoner model take a very simple form because neither the renormalization in the on…
We have studied the electronic structure of the quasi-two-dimensional Co oxides ${\mathrm{NaCo}}_{2}{\mathrm{O}}_{4}({\mathrm{Na}}_{x}{\mathrm{CoO}}_{2},x\ensuremath{\sim}0.5\text{--}0.6),\phantom{\rule{0.2em}{0ex}}{\mathrm{Ca}}_{3}{\mathrm{Co}}_{4}{\mathrm{O}}_{9}$, and ${\mathrm{Bi}}_{2}{\mathrm{Sr}}_{2}{\mathrm{Co}…
We study a system of grafted polymers in a poor solvent by self-consistent-field methods as well as Monte-Carlo simulation methods. We observe a number of different morphological structures including an inverted solvent micelle or hole in the polymer layer, a lamella-like micelle structure, and fused, spherical micell…
We have prepared conducting polymer nanowires of poly(3,4-ethylenedioxythiophene)/poly(styrenesulfonate) (PEDOT/PSS) with diameters under 10 nm by a molecular combing method, and have measured the conductivity of the individual PEDOT nanowires on platinum nanoelectrodes using manipulation with an atomic force microsco…
A modified embedded-atom method (MEAM) interatomic potential for the $\mathrm{Fe}\text{\ensuremath{-}}\mathrm{Cu}$ binary system has been developed using previously developed MEAM potentials of Fe and Cu. The $\mathrm{Fe}\text{\ensuremath{-}}\mathrm{Cu}$ potential was determined by fitting to data on the mixing enthal…
Doped ceria (CeO 2 ) compounds are fluorite‐type oxides that show oxide ionic conductivity higher than yttria‐stabilized zirconia in oxidizing atmosphere. As a consequence of this, considerable interest has been shown in application of these materials for “low” (500°–650°C) temperature operation of solid oxide fuel ce…