Materials Literature
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DFT-based electronic structure calculations are performed on a series of compounds designed to model the hydrogen bonding present in sulfonic acid-doped polyaniline. A thorough investigation of the structural and electronic influences on the hydrogen bonding at the B3LYP/6-311++G(2d,2p) level reveals a number of previ…
During layerwise growth of crystals, capillarity governs the generation of new crystal layers. Theory predicts that the line tension of the layer edge determines, via the characteristic two-dimensional capillary length L(c), the rates of generation and initial growth of the new layers. To test the correlation between…
Thermal decomposition of poly( p -phenylene benzobisoxazole) (PBO) has been studied between room temperature and 1123 K. Two types of material (regular and high-modulus) were studied, which yielded almost equivalent results. Thermogravimetry and differential thermal analysis allowed establishing the main stages of the…
The nickel(I) β-diketiminates [Me 2 NN]Ni(2,4-lutidine) and [2,4,6-Me 3 NN]Ni(2,4-lutidine) react with NO to form diamagnetic, three-coordinate Ni−NO complexes, and [Me 2 NN]Ni(NO) undergoes insertion with a nitrosobenzene to form the N -aryl- N -nitrosohydroxylaminato species [Me 2 NN]Ni(η 2 -O 2 N 2 Ar). Addition of…
Poly(L-lactide) is a biodegradable polymer primarily used in biomedical applications. In this paper, both the microstructure and the region of dual-phase continuity are examined for binary and compatibilized poly(L-lactide)/polystyrene blends (PLLA/PS) prepared by melt mixing. The blends are shown to be completely imm…
Increasing the ethanol concentration in the tetraethoxysilane (TEOS)−hexadecyltrimethylammmonium bromide (C 16 TMABr)−ammonia−water system at room temperature permits one to obtain a succession of different mesophases in the order MCM-41 → MCM-48 → lamellar phase → radial hexagonally ordered phase. First, the original…
Alkyl-capped and alkyl/alkoxy-capped silicon nanocrystals have been prepared by the oxidation of magnesium silicide with bromine. High-resolution transmission electron microscopy confirmed the crystalline nature of the nanoparticles and provided an average diameter of 4.5 (2.0) nm for the alkyl-capped and for the alky…
Tissue Engineering
Magneto-optical absorption by the quantum dot (QD) with impurity center (IC or D(-)-center) complexes synthesized in a transparent dielectric matrix, with consideration of the QD size dispersion, is theoretically studied. Within the framework of effective mass approach, the analytical expression for the light impurity…
We have studied, by simultaneous force and WAXS measurements, crystallization and melting properties of stretched natural poly cis -isoprene, vulcanized at different rates, in static and dynamic deformations. The overall effects of increasing N C, the number of monomers between cross-link bridges, is to slow the kinet…
Tissue engineering is an emerging biomedical field intended to assist the regeneration of body tissue defects too large to self-repair as well as to substitute for the biological functions of damaged and injured organs by using cells with proliferative and differentiative potential. In addition to basic research on su…
Le comportement au voilement d'éléments poutres en acier est important à comprendre dans le dimensionnement des ossatures métalliques soumises à un séisme. Le radoucissement induit au niveau de la loi moment-courbure conduit à un problème d'évolution élastoplastique mal posé. Un modèle de plasticité au gradient est pr…
The refractive indices of crystalline phase-change films are usually obtained by thermal-induced crystallization. However, this is not accurate, because the crystallization of phase-change film in rewritable optical disks is laser induced. In this study, we use the initializer to crystallize the phase-change films. Th…
The epitaxial Bain path of tetragonal zirconium has been calculated with the full-potential linearized-augmented-plane-wave method within both the nonrelativistic local-density approximation (LDA) and the relativistic generalized-gradient approximation (GGA). Both procedures yield three energy minima, corresponding to…
We investigated chalcopyrite Zn1−xMnxGeP2 polycrystals, which have been reported as a room-temperature ferromagnetic semiconductor, with Mn concentrations of x=0.08 and 0.15 using Mn55 and P31 nuclear magnetic resonance spectroscopy. The samples were made by the same process and showed the same crystallographic and ma…
Many evolutionary scenarios describing the history of proteins are based solely on phylogenetic studies. We have designed a new approach that allows ascertainment of such questionable scenarios by taking into account quaternary structures: we used aspartate carbamoyltransferase (ATCase) as a case study. Prokaryotic AT…
The effect of several data collection and processing choices has been examined for high-resolution electron back-scatter pattern (EBSP) investigation of a highly deformed sample. The results were compared with a transmission electron microscope (TEM) investigation of the same sample. The estimated dislocation cell siz…
The metastable phase equilibria of substances in the disordered, liquid or amorphous, state are considered in T – P coordinates. Application of the thermodynamic model of pseudo-binary solutions is illustrated by means of calculated metastable T – P phase diagrams of water, carbon, and semiconducting compounds, GaSb a…
N−H bond dissociation energies (BDEs) and radical stabilization energies (RSEs) associated with the •NHCF 3, •NHCHO, •NHCOCH 3, and •NHCONH 2 radicals have been calculated at a number of theoretical levels. These include UHF, RHF, UB3-LYP, RB3-LYP, UMP2, RMP2, UCCSD(T), and URCCSD(T) with a variety of basis sets, as w…
A sphere-type fully substituted oligosaccharide−β-alanine−poly(lysine) dendrimer having a sharp molecular weight distribution was synthesized. Sphere-type poly(lysine) dendrimers were prepared using 1,4-diaminobutane as an initiator core and N,N ‘-bis( tert -butyloxycarbonyl)- l -lysine as a branching unit. β-Alanine…