Materials Literature
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The basic idea of fast off-lattice Monte Carlo (FOMC) simulations is to use "soft" repulsive potentials that allow particle overlapping in continuum Monte Carlo (MC) simulations. For multichain systems, this gives much faster chain relaxation and better sampling of the configurational space than conventional molecular…
We calculate the effective Coulomb repulsion between electrons/holes U(m) ((v)) and site energy for an isolated bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF) molecule in vacuo. U(m) ((v))=4.2+/-0.1 eV for 44 experimental geometries taken from a broad range of conformations, polymorphs, anions, temperatures, and pre…
Abstract We present an approach for the optimization of thin film antireflective coatings for encapsulated planar silicon solar cells in which the variations in the incident spectra and angle of incidence (AOI) over a typical day are fully considered. Both the angular and wavelength dependences of the reflectance from…
The paper presents results of a study on obtaining N-enriched active carbons from four hard coals with different degree of metamorphism. The starting materials were carbonized, activated with KOH, and ammoxidized by a mixture of ammonia and air at the ratio 1:3 at 300 and 350 °C, at each stage of the active carbon pro…
An effective three-photon IR quantum cutting excited by visible light used for solar cells, which has attracted broad attention of academia recently, is reported for the first time (to our knowledge). It is based on a single species of rare-earth Er3+ ion of Er0.3Gd0.7VO4 crystalline. It was found that the approximate…
A series of novel polyelectrolyte-amphiphilie complexes were prepared by ionic self-assembly of cationic linear poly(ferrocenylsilane) (PFS) of [Fe(η-C 5 H 4 ) 2 SiMe(OCH 2 CH 2 NMe 3 I)] n ( PFS ) with anionic dendrons of 3,4,5-tris( n -alkan-1-yloxy)benzoic acid [ (3,4,5) n G1-COOK, n = 12, 14, 16, where n was the n…
Magnetization measurements up to high magnetic fields of 56 T applied with a pulsed magnet were carried out for x = 14.0 and 15.6 in Ni 50 Mn 50− x In x alloys. Metamagnetic behaviour from the nonmagnetic martensite phase to the ferromagnetic parent phase was observed even at x = 14.0, where no ferromagnetic phase exi…
A new concept for modular biosurface engineering of titanium implants based on the self-assembly of complementary oligonucleotides was biochemically investigated and optimized. This study describes the synthesis and characterization (RP-HPLC and Sakaguchi assay) of oligodeoxyribonucleotide (ODN) conjugates of the hexa…
A two-component organogelation system, consisting of Nepsilon-dodecyl-L-lysine esters (amine components) and N-dodecyl-L-amino acids (valine, phenylalanine, alanine, glycine, L-lysine) as acid components, was proposed, and its organogelation properties were investigated. The mixture of amine and acid components produc…
We propose a new hybrid piezoelectric composite comprised of armchair single-walled carbon nanotubes and piezoelectric fibers as reinforcements embedded in a conventional polymer matrix. Effective piezoelectric and elastic properties of this composite have been determined by a micromechanical analysis. Values of the e…
Gold nanorods (AuNRs) are of interest for a wide range of applications, ranging from imaging to molecular electronics, and they have been studied extensively for the past decade. An important issue in AuNR applications is the ability to self-assemble the rods in predictable structures on the nanoscale. We here present…
Abstract Mix and calcinate : The tin–tungsten mixed oxide (Sn–W oxide) prepared by calcination of the Sn–W hydroxide at 800 °C acts as an effective and reusable solid catalyst for CC bond‐forming reactions, such as the cyclization of citronellal, the Diels–Alder reaction, and the cyanosilylation of carbonyl compounds…
This article describes how an uncertainty analysis may be performed on a scatterometry measurement. A method is outlined for propagating uncertainties through a least-squares regression. The method includes the propagation of the measurement noise as well as estimates of systematic effects in the measurement. Since th…
BACKGROUND AND PURPOSE: MR signal changes after intravenous ultrasmall superparamagnetic iron oxide (USPIO) injection are related to inflammatory cells at the subacute stages after focal cerebral injury. However, at the early stages, the interpretation of USPIO-related MR signal alterations remains controversial. Here…
Three new tetranuclear compounds of formula [Fe(4)(mu-CN)(4)(phen)(4)(L)(2))](PF(6))(4) x G where L = tris(pyridin-2-ylmethyl)amine (TPMA) [G = 0] (1), (6-methylpyrid-2-ylmethyl)-bis(pyrid-2-ylmethyl)amine (MeTPMA) [G = 0] (2), or bis(6-methylpyrid-2-ylmethyl)-(pyrid-2-ylmethyl)amine (Me(2)TPMA) [G = NH(4)PF(6)] (3) a…
A series of new organogelators with pi-conjugated phenylethynyl framework featuring long-chain carboxamides have been synthesized. These organgelators have shown great ability to gel a variety of organic solvents to form stable organogels with the minimum gelation concentration as low as 0.1 wt %. Gelation is complete…
Multiorbital Hubbard model Hamiltonians for the undoped parent compounds of the Fe-pnictide superconductors are investigated here using mean-field techniques. For a realistic four-orbital model, our results show the existence of an intermediate Hubbard $U$ coupling regime where the mean-field ground state has a $(\ens…
The structure of well-ordered reduced TiO x nanolayers (NLs) on Pt(111), prepared by reactive evaporation of Ti in an oxygen background and postannealed in different conditions, is discussed on the basis of experimental and theoretical data. All of the observed NLs are formed by a wetting 2D Ti−O bilayer where the Ti…
The manipulation of optical waves in the subwavelength scale is limited by diffraction. In the vicinity of a narrow aperture, the amplitude of the electric field is approximately uniform and the transmissivity is extremely low. Here we show that despite these fundamental constraints it may be possible to transport and…
The present study consists of an experimental and theoretical study of the performance of Rh-coated honeycomb monoliths for methane partial oxidation. The thermal behavior of Rh-coated honeycomb monoliths was studied under representative operating conditions, at steady state and during light-off. Model analysis (based…