Materials Literature
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The simulations presented here are based on the program Mathematica as a tool to present electron density maps of two-dimensional crystal structures. The models give further insights into the relationship between the thermal displacement parameters and the quality of the electron density maps. Furthermore, users can r…
Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” opt…
A variety of phosphorus(V) octaethylporphyrin derivatives of the type [P(OEP)(X)(Y)](+)Z(-) (OEP: octaethylporphyrin) (X = CH(3), CH(2)CH(3), C(6)H(5), F; Y = CH(3), CH(2)CH(3), OH, OCH(3), OCH(2)CH(3), On-Pr, Oi-Pr, Osec-Bu, NHBu, NEt(2), Cl, F, O(-); Z = ClO(4), PF(6)) were prepared. X-ray crystallographic analysis…
New functionalized derivatives of 3,4-ethylenedioxypyrrole (EDOP, 5a) and 3,4-(1,3-propylenedioxy)pyrrole (ProDOP, 5b) as especially electron-rich monomers which yield highly electroactive and stable conducting polymers useful for a diverse set of applications have been synthesized. N-Alkylations of ProDOP were carrie…
We investigate how the dynamics of a single chain influences the kinetics of early stage phase separation in a symmetric binary polymer mixture. We consider quenches from the disordered phase into the region of spinodal instability. On a mean field level we approach this problem with two methods: a dynamical extension…
An implementation of the reverse Monte Carlo (RMC) method for the study of crystalline materials from polycrystalline neutron total scattering data is presented. The new feature is that explicit account is taken of the intensities of Bragg peaks, which are extracted from the data using the Pawley method. The use of Br…
Diverse biochemical and biophysical experiments indicate that all proteins, regardless of size or origin, undergo a dynamic transition near 200 K. The cause of this shift in dynamic behavior, termed a "glass transition," and its relation to protein function are important open questions. One explanation postulated for…
A new technique, `topo-tomography', suitable for the characterization of the three-dimensional defect structure in bulk crystals, is proposed. The technique consists of the combination of diffraction topography and microtomography. It is applicable to high-quality single crystals, provided that the `direct image' is t…
The structural changes in fibrinogen as a consequence of its adsorption onto the surface of or its embedding into the interior of poly(allylamine hydrochloride) (PAH) or poly(styrenesulfonate) (PSS) multilayers are investigated by means of attenuated total reflection Fourier transform infrared (ATR−FTIR) spectroscopy.…
Using Stokesian dynamics simulations, we examine the flow of a monodisperse, neutrally buoyant, homogeneous suspension of non-Brownian solid spheres in simple shear, starting from a large number of independent hard-sphere distributions and ensemble averaging the results. We construct a novel method for computing the g…
A one-step, direct method is described for the creation of synthetic smectite clays grafted with organics on the interlayer surfaces using an organotrialkoxysilane as the silica source. The silane employed most successfully is phenyltriethoxysilane (PTES). Aqueous slurries of LiF, magnesium hydroxide, and the silane a…
An exactly solvable phase-field theory of dislocation dynamics, strain hardening and hysteresis in ductile single crystals is developed. The theory accounts for: an arbitrary number and arrangement of dislocation lines over a slip plane; the long-range elastic interactions between dislocation lines; the core structure…
Kim et al. have reported a dependence of the infrared excitation energies of boron acceptors in diamond on the isotopic mass of the carbon atoms. We show that this change can be quantitatively interpreted as induced by a change in the hole effective mass. Keywords: A. Diamond, A. Stable isotopes, D. Acceptor binding e…
Compared to most tetrahedral semiconductors, the temperature dependence of the absorption edges of the cuprous halides (CuCl, CuBr, CuI) is very small. CuCl and CuBr show a small increase of the gap $E_0$ with increasing temperature, with a change in the slope of $E_0$ vs. $T$ at around 150 K: above this temperature,…
A computer program has been developed for the determination of microstructural parameters from diffraction profiles of materials with cubic or hexagonal crystal lattices. The measured profiles or their Fourier transforms are fitted by ab initio theoretical functions for size and strain broadening. In the calculation o…
The area of periodic mesoporous materials prepared by cooperative assembly in the presence of amphiphile molecules underwent dramatic growth. Among the silica-based materials, many types may be regarded as ordered organic−inorganic nanocomposites. These were divided into five categories: (i) noncalcined amphiphile/sil…
<div class="htmlview paragraph">Diesel vehicles have significant advantages over their gasoline counterparts including a more efficient engine, higher fuel economy, and lower emissions of HC, CO, and CO<sub>2</sub>. However, NOx control is more difficult on a diesel because of the high O<sub>2&…
Electroluminescence (EL) from silicon nanocrystals in Si/CaF2 superlattices grown by molecular-beam epitaxy at room temperature was investigated and compared with that obtained from silicon nanocrystals in Si/SiO2 superlattices. EL spectra exhibited current-tunability, similar to that observed in silicon nanocrystals…
Modulated-temperature calorimetry measurements on the bulk glass-forming Pd40Ni40P20 alloy yielded the complex specific heat response of the deeply undercooled melt near the static glass transition. The imaginary contributions to the complex signal give direct access to the spectrum of slow α-relaxation modes of the u…
A model of switching in antiferroelectric liquid crystals is presented which predicts both helix unwinding in the pretransitional regime and a field induced transition to the ferroelectric state. When the ratio of the coefficients of the quadrupolar and dipolar ordering terms in the bulk free energy expression exceeds…