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Columnar front tracking algorithm for prediction of the columnar-to-equiaxed transition in two-dimensional solidification

Marcelo Aquino Martorano、Vinicius Bertolazzi Biscuola2006-09-26Modelling and Simulation in Materials Science and Engineering

A novel algorithm to track the columnar front in one- (1D) and two-dimensional (2D) solidification problems has been developed and coupled with the governing equations of a deterministic model to predict the columnar-to-equiaxed transition (CET). The new algorithm, inspired by the cellular automaton (CA) technique, re…

Aluminum Alloy Microstructure PropertiesSolidification and crystal growth phenomenaMetallurgical Processes and Thermodynamics

Non-linear Raman effects and photodarkening in chalcogenide glass As 2 S 3

V. K. Tikhomirov、M. Barj、S. Turrell 等 8 位作者2006-09-26Europhysics Letters (EPL)

The intensities of Raman-scattering bands in the spectrum of vitreous As 2 S 3 assigned to vibrations of intrinsic homopolar As-As ( ∼ 234 cm −1 ) and S-S ( ∼ 490 cm −1 ) bonds increase much more with the power of the exciting laser than does the principle vibrational band which is related to As-S-As glass-network vib…

Glass properties and applicationsPhase-change materials and chalcogenidesOptical Polarization and Ellipsometry

Electron density measurement by differential interferometry

Weixing Ding、D. L. Brower、B. H. Deng 等 4 位作者2006-09-26Review of Scientific Instruments

A novel differential interferometer is being developed to measure the electron density gradient and its fluctuations. Two separate laser beams with slight spatial offset and frequency difference are coupled into a single mixer making a heterodyne measurement of the phase difference which is <1% of the total pha…

Advanced Chemical Physics StudiesElectron and X-Ray Spectroscopy TechniquesPhotocathodes and Microchannel Plates

Orientational ordering of a banana-shaped solute molecule in a nematic calamitic solvent byH2-NMR spectroscopy: An indication of glasslike behavior

Giorgio Cinacchi、Valentina Domenici2006-09-26Physical Review E

The Saupe ordering matrix of a banana-shaped mesogenic molecule as a solute in a common nematic calamitic solvent has been determined by 2H-NMR spectroscopy as a function of temperature. The temperature dependence of the Saupe ordering matrix element associated with the principal molecular axis is consistent with a gl…

Liquid Crystal Research AdvancementsSurfactants and Colloidal SystemsMolecular spectroscopy and chirality

Adsorption, desorption, and dissociation of benzene onTiO2(110)andPd∕TiO2(110): Experimental characterization and first-principles calculations

Jia Zhou、S. Dağ、Sanjaya D. Senanayake 等 9 位作者2006-09-26Physical Review B

Adsorption and reaction of benzene molecules on clean ${\mathrm{TiO}}_{2}(110)$ and on ${\mathrm{TiO}}_{2}(110)$ with deposited Pd nanoparticles are investigated using a combination of scanning tunneling microscopy (STM), temperature-programmed desorption, and first-principles calculations. Above $\ensuremath{\sim}50\…

Catalytic Processes in Materials ScienceCatalysis and Oxidation ReactionsElectronic and Structural Properties of Oxides

Atom-Transfer Radical Polymerization on Zinc Oxide Nanowires

Benjamin L. Rupert、Martin J. Mulvihill、John Arnold2006-09-26Chemistry of Materials

Atom-transfer radical polymerization (ATRP) has been used to modify the surface of ZnO nanowires with a variety of methacrylate and styrene polymers in a living fashion. The polymers show narrow polydispersities ( M n / M w = 1.10−1.19), and polymerization could be reinitiated after removal of the nanowires from solut…

ZnO doping and propertiesCorrosion Behavior and InhibitionConducting polymers and applications

The crystal structure of the E. coli stress protein YciF

Aditya Hindupur、Deqian Liu、Yonghong Zhao 等 6 位作者2006-09-26Protein Science

YciF is a protein that is up-regulated when bacteria experience stress conditions, and is highly conserved in a range of bacterial species. YciF has no known structure or biochemical function. To learn more about its potential molecular function and its role in the bacterial stress response, we solved the crystal stru…

Genomics and Phylogenetic StudiesBacterial Genetics and BiotechnologyEnzyme Structure and Function

SnIV Complexes of N‐Confused Porphyrins and Oxoporphyrins—Unique Fluorescence “Switch‐On” Halide Receptors

Yongshu Xie、Tatsuki Morimoto、Hiroyuki Furuta2006-09-26Angewandte Chemie

Licht an: Ganz im Gegensatz zu SnIV-Komplexen normaler Porphyrine binden SnIV-Komplexe von N-invertierten Oxoporphyrinen Halogenide stark und unter deutlicher Fluoreszenzverstärkung in der axialen Position (siehe Schema; Ar=Ph, p-CF3C6H4, p-CH3C6H4) und können somit als neuartiger Prototyp von Fluoreszenzsensoren für…

Molecular Sensors and Ion DetectionPorphyrin and Phthalocyanine ChemistryLuminescence and Fluorescent Materials

Colloidal Crystal Beads as Supports for Biomolecular Screening

Xiangwei Zhao、Yun Cao、Fuyumi Ito 等 7 位作者2006-09-26Angewandte Chemie

Kristallkugeln: Kolloidale Kristallmikropartikel mit der Struktur eines dreidimensionalen photonischen Kristalls können mit einem Tröpfchengenerator erzeugt werden. Ihre Reflexionsspektren lassen sich als codierende Elemente verwenden, und ein Multiplex-Bioassay bestätigt die Eignung der Partikel als Codierungsträger…

Biosensors and Analytical DetectionDiatoms and Algae ResearchAdvanced Biosensing Techniques and Applications

Stereoselectivity and Expanded Substrate Scope of an Engineered PLP‐Dependent Aldolase

Florian P. Seebeck、Angelo Guainazzi、Celine Amoreira 等 5 位作者2006-09-26Angewandte Chemie International Edition

Optimizing the active site: A pyridoxal 5′-phosphate(PLP)-dependent alanine racemase was converted into a retro-aldolase by a single active-site mutation. This new catalyst reacts efficiently with quaternary β-hydroxy α-amino acids, a class of molecules that natural aldolases have not been evolved to handle. Computati…

Protein Structure and DynamicsEnzyme Structure and FunctionAmino Acid Enzymes and Metabolism

Direct characterization of phase behavior and compatibility in PET/HDPE polymer blends by confocal Raman mapping

Shuangyan Huan、Wei‐Qi Lin、Harumi Sato 等 9 位作者2006-09-26Journal of Raman Spectroscopy

Abstract Morphology, chemical distribution and domain size in poly(ethylene terephthalate)/high‐density poly(ethylene) (PET/HDPE) polymer blends of various ratios prepared with and without maleic anhydride have been analyzed with confocal Raman mapping and SEM. The ratioimage method introduced here allows us to obtain…

Polymer crystallization and propertiesMaterial Dynamics and PropertiesRheology and Fluid Dynamics Studies

Novel In Situ Fabrication of Chestnut-Like Carbon Nanotube Spheres from Polypropylene and Nickel Formate

Xuecheng Chen、Junhui He、Chunxiao Yan 等 4 位作者2006-09-26The Journal of Physical Chemistry B

A novel in situ approach to mass fabrication of carbon nanotubes was reported. Composites of polypropylene (PP)/organomontmorillonite (OMMT)/nickel formate (NF) were prepared by mixing these components in a Brabender mixer at an elevated temperature. Chestnut-like carbon nanotube (CNT) spheres were in situ fabricated…

Carbon Nanotubes in CompositesGraphene research and applicationsSupercapacitor Materials and Fabrication

Self‐Assembled Vesicles from an Amphiphilic ortho‐Phenylene Ethynylene Macrocycle

Sang Hyuk Seo、Ji Young Chang、Gregory N. Tew2006-09-26Angewandte Chemie

Dreieckige Makrocyclen auf ortho-Phenylenethinylen-Basis mit polaren Ethylenoxid-Seitenketten in Chloroformlösung bilden spontan Vesikel, wenn sie mit Wasser in Berührung kommen. Deren Strukturen wurden durch Transmissionselektronen- und Rasterkraftmikroskopie charakterisiert. Die Selbstorganisation scheibenförmiger M…

Supramolecular Chemistry and ComplexesLuminescence and Fluorescent MaterialsSupramolecular Self-Assembly in Materials

Elimination of hole injection barriers by conducting polymer anodes in polyfluorene light-emitting diodes

Paul A. Lane、Paul J. Brewer、Jingsong Huang 等 5 位作者2006-09-26Physical Review B

We have measured the built-in potential of a series of polyfluorene-containing light-emitting diodes (LEDs) by electroabsorption spectroscopy. When the anode incorporates a layer of poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS), the inferred anode work function is equal to the ionization potentia…

Organic Electronics and PhotovoltaicsOrganic Light-Emitting Diodes ResearchConducting polymers and applications

The Role of Hydroquinone Monomethyl Ether in the Stabilization of Acrylic Acid

Holger Becker、H. Vogel2006-09-26Chemical Engineering & Technology

Stabilizers prevent the inadvertent polymerization of acrylic acid; they work as scavengers. In practice, hydroquinone monomethyl ether (p-methoxyphenol, MeHQ), among others, has established itself as a standard stabilizer. Under the process conditions of acrylic acid production, MeHQ is required at high temperatures…

Advanced Polymer Synthesis and Characterizationbiodegradable polymer synthesis and propertiesCarbon dioxide utilization in catalysis

Investigation of the Reaction of Partial Oxidation of Methane over Ni/La2O3 Catalyst

Matthieu Fleys、Yves Simon、Dariusz Świerczyński 等 5 位作者2006-09-26Energy & Fuels

The reaction of the partial oxidation of methane was investigated over Ni/La 2 O 3 catalysts prepared by impregnation. Two different reactors were used, a perfectly jet-stirred reactor and a fixed-bed reactor. The influences of nickel content, calcination temperature, reaction temperature, residence time, and contact…

Catalytic Processes in Materials ScienceCatalysts for Methane ReformingCatalysis and Oxidation Reactions

Functional Perovskite Hybrid of Polyacetylene Ammonium and Lead Bromide: Synthesis, Light Emission, and Fluorescence Imagining

Haipeng Xu、JingZhi Sun、Anjun Qin 等 11 位作者2006-09-26The Journal of Physical Chemistry B

A highly photoresponsive perovskite hybrid containing an electroactive organic component (H1) was fabricated. A disubstituted polyacetylene (PA) with a hidden amino functionality (P3) was synthesized, hydrolysis and quaternization of which afforded the desired PA ammonium salt (P5). Mixing P5 with lead bromide readily…

Perovskite Materials and ApplicationsConducting polymers and applicationsPolyoxometalates: Synthesis and Applications

Reactivity of [1(2,3)4]Pentamantane (Td-Pentamantane): A Nanoscale Model of Diamond

Andrey A. Fokin、Peter R. Schreiner、Natalie A. Fokina 等 9 位作者2006-09-26The Journal of Organic Chemistry

To model the chemical properties of the hydrogen-terminated nanodiamond {111} and {110} surfaces, the functionalizations of the higher diamondoid [1(2,3)4]pentamantane were studied. [1(2,3)4]Pentamantane reacts selectively with neat bromine to give the medial 2-mono- and 2,4-disubstitution products. In contrast, oxida…

Diamond and Carbon-based Materials ResearchPorphyrin and Phthalocyanine ChemistryForce Microscopy Techniques and Applications

A Raman spectroscopic study of humite minerals

Ray L. Frost、Sara J. Palmer、J. Bouzaid 等 4 位作者2006-09-26Journal of Raman Spectroscopy

Abstract Raman spectroscopy has been used to study the structure of the humite mineral group ((A 2 SiO 4 ) n –A(OH, F) 2 where n represents the number of olivine and brucite layers in the structure and is 1, 2, 3 or 4 and A 2+ is Mg, Mn, Fe or some mix of these cations). The humite group of minerals forms a morphotrop…

Geological and Geochemical AnalysisClay minerals and soil interactionsIron oxide chemistry and applications

Raman, FT‐IR, and DFT studies of 3,5‐pyrazoledicarboxylic acid and its Ce(III) and Nd(III) complexes

Irena Kostova、Niculina Peica、W. Kiefer2006-09-26Journal of Raman Spectroscopy

Abstract 3,5‐Pyrazoledicarboxylic acid was used as a ligand for the synthesis of its Ce(III) and Nd(III) complexes. The complexes of Ce(III) and Nd(III) with 3,5‐pyrazoledicarboxylic acid were synthesized and their compositions were determined by elemental analysis. Vibrational study in the solid state of 3,5‐pyrazole…

Metal complexes synthesis and propertiesNonlinear Optical Materials ResearchChemical Thermodynamics and Molecular Structure