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Accurate Determination of Pyridine−Poly(amidoamine) Dendrimer Absolute Binding Constants with the OPLS-AA Force Field and Direct Integration of Radial Distribution Functions

Yong Peng、George A. Kaminski2005-07-16The Journal of Physical Chemistry B

OPLS-AA force field and direct integration of intermolecular radial distribution functions (RDF) were employed to calculate absolute binding constants of pyridine molecules to amino group (NH2) and amide group hydrogen atoms in and first generation poly(amidoamine) dendrimers in chloroform. The average errors in the a…

Computational Drug Discovery MethodsDendrimers and Hyperbranched PolymersFerrocene Chemistry and Applications

The Heat Capacity of the Serpentine Subgroup Mineral Berthierine (Fe2.5Al0.5)[Si1.5Al0.5O5](OH)4

Christian Bertoldi、Edgar Dachs、L. Cemič 等 6 位作者2005-07-16Clays and Clay Minerals

Abstract The serpentine subgroup mineral berthierine was synthesized as a metastable precursor of the chlorite group mineral chamosite in cold seal pressure vessels at 575°C, 0.5 GPa and f O 2 -conditions of the NNO buffer from a glass of almandine bulk composition. The run products were investigated with X-ray powder…

Glass properties and applicationsCrystal Structures and PropertiesClay minerals and soil interactions

Biodegradable Open Cell Foams of Telechelic Poly(ε-caprolactone) Macroligand with Ruthenium (II) Chromophoric Subunits via Sub-Critical CO2 Processing

A. Victoria Nawaby、Abdiaziz A. Farah、Xia Liao 等 5 位作者2005-07-16Biomacromolecules

This work reports on the effect of CO2 at subcritical conditions and the gaseous state on the telechelic poly(epsilon-caprolactone) polymers. The tested polymers are semi-crystalline in nature and thus the effect of functional groups and their overall contribution to foaming and formation of microstructures with open-…

biodegradable polymer synthesis and propertiesCarbon dioxide utilization in catalysisPolymer Foaming and Composites

Clay-Porphyrin Systems: Spectroscopic Evidence of TMPyP Protonation, non-Planar Distortion and Meso Substituent Rotation

Patrícia Moura Dias、Dalva Lúcia Araújo de Faria、Vera Regina Leopoldo Constantino2005-07-16Clays and Clay Minerals

Abstract The interaction of the water-soluble 5,10,15,20-tetrakis(l -methyl-4-pyridyl)-21 H ,23 H -porphine (TMPyP) with different 2:1 phyllosilicates was examined by Raman and UV-visible spectroscopies. The clay samples were saturated with the tetracationic porphyrin and isolated from the aqueous suspension. A red sh…

Porphyrin and Phthalocyanine ChemistryPhotodynamic Therapy Research StudiesPorphyrin Metabolism and Disorders

Origin of Clay Minerals in Soils on Pyroclastic Deposits in the Island of Lipari (Italy)

Aldo Mirabella、Markus Egli、Salvatore Raimondi 等 4 位作者2005-07-16Clays and Clay Minerals

Abstract The island of Lipari (Italy) is characterized by calc-alkaline to potassic volcanism and a Mediterranean-type climate. The mineralogical and chemical features of two different soil profiles with ages of 92,000 and 10,000–40,000 y, respectively, have been investigated. There were no Andisols, but Vitric and Ve…

Geological and Geochemical AnalysisClay minerals and soil interactionsTherapeutic Uses of Natural Elements

Spreading Kinetics of Water Drops on Self-Assembled Monolayers of Thiols: Significance of Inertial Effects

Jarosław Drelich、Dorota Chibowska2005-07-16Langmuir

Spreading of 5-15 microL water drops on self-assembled monolayers of 1-hexadecanethiol and 11-mercapto-1-undecanol, both homogeneous and mixed compositions, formed on gold-coated silicon wafers or glass slides was recorded with a high-speed video camera. The time (t) evolution of the drop base diameter (D) during spre…

Surface Modification and SuperhydrophobicityNanomaterials and Printing TechnologiesElectrowetting and Microfluidic Technologies

Experimental Evidence for Ca-Chloride Ion Pairs in the Interlayer of Montmorillonite. an XRD Profile Modeling Approach

Eric Ferrage、Christophe Tournassat、Emmanuel Rinnert 等 5 位作者2005-07-16Clays and Clay Minerals

Abstract Montmorillonite was equilibrated with high normality Cl − solutions to assess the possible presence of Me Cl + ion pairs in smectite interlayers suggested by chemical modeling of cation exchange experimental studies. Structural modifications induced by the presence of such ion pairs, and more especially those…

Concrete and Cement Materials ResearchClay minerals and soil interactionsIron oxide chemistry and applications

Effect of Alkyl Group Substituents, Temperature, and Solvents on the Ultrasonic Degradation of Poly(n-alkyl acrylates)

Jyoti P. Mahalik、Giridhar Madras2005-07-16Industrial & Engineering Chemistry Research

The effect of alkyl group substituents on the degradation rate of poly( n -alkyl acrylate) was investigated by studying the ultrasonic degradation of poly(methyl acrylate) (PMA), poly(ethyl acrylate) (PEA), and poly( n -butyl acrylate) (PBA) in o -dichlorobenzene at 30 °C. A continuous-distribution kinetic model with…

Polymer composites and self-healingUltrasound and Cavitation PhenomenaThermal and Kinetic Analysis

A Theoretical Study of Dibenzothiophene Absorbed on Open-Ended Carbon Nanotubes

Badhin Gómez、José‐Manuel Martínez‐Magadán2005-07-16The Journal of Physical Chemistry B

The (7,7) and (10,5) carbon nanotubes were studied in the context of the Density Functional Theory (DFT) within a generalized gradient approximation (GGA). The Becke's exchange functional along with the correlation functional of Lee, Yang, and Parr (BLYP) were used with the DZVP basis set aided via auxiliary functions…

Carbon Nanotubes in CompositesGraphene research and applicationsFullerene Chemistry and Applications

Synthesis of Well-dispersed CuI Nanoparticles from an Available Solution Precursor

Yang Yang、Shuman Liu、Keisaku Kimura2005-07-16Chemistry Letters

Abstract A convenient liquid-phase route was proposed to synthesize well-dispersed CuI nanoparticles from Cu+–DMF solution precursor, which was prepared by dissolving bulk CuI in DMF. When water was gradually added, nanoscaled CuI was produced through the decomposition of the complex formed in this solution. A passiva…

ZnO doping and propertiesGold and Silver Nanoparticles Synthesis and ApplicationsCopper-based nanomaterials and applications

Odd−Even Behavior of Ferroelectricity and Antiferroelectricity in Two Homologous Series of Bent-Core Mesogens

Seng Kue Lee、Sung Heo、Jong Gun Lee 等 12 位作者2005-07-16Journal of the American Chemical Society

Two chiral bent-core mesogens Pn-O-PIMB(n - 2)* (n = 9 and 10) and their oxygen analogues Pn-O-PIMB(n - 2)*-(n - 4)O (n = 8, 9, and 10) with omega-[(S)-amyloxy]alkoxy terminal groups were prepared, and their phase structures were investigated by means of electro-optic, polarization reversal current and second harmonic…

Liquid Crystal Research AdvancementsNonlinear Optical Materials ResearchSynthesis and Properties of Aromatic Compounds

Adsorption of Atomic Oxygen and Nitrogen at β-Cristobalite (100): A Density Functional Theory Study

C. Arasa、Pablo Gamallo、R. Sayós2005-07-16The Journal of Physical Chemistry B

The adsorption of atomic oxygen and nitrogen on the beta-cristobalite (100) surface is investigated from first principles density functional calculations within the generalized gradient approximation. A periodic SiO2 slab model (6 layers relaxing 4 or 6) ended with a layer of Si or O atoms is employed throughout the s…

Catalytic Processes in Materials ScienceGas Sensing Nanomaterials and SensorsCatalysis and Oxidation Reactions

Tunable Command Layers for Liquid Crystal Alignment

Johan Hoogboom、Paula García、Matthijs B. J. Otten 等 9 位作者2005-07-16Journal of the American Chemical Society

A simple method for the construction of a stable, tunable, self-assembled command layer for liquid crystal display purposes is described. A pyridine-functionalized oligosiloxane spontaneously forms an anisotropic, grooved surface on indium-tin-oxide, enabling it to align liquid crystalline molecules. The pyridine func…

Liquid Crystal Research AdvancementsPhotochromic and Fluorescence ChemistryAdvanced Materials and Mechanics

Intermolecular Proton Transfer in Solid Phase: A Rare Example of Crystal-to-Crystal Transformation from Hydroxo- to Oxo-Bridged Iron(III) Molecule-Based Magnet

Donatella Armentano、Giovanni De Munno、Teresa F. Mastropietro 等 5 位作者2005-07-16Journal of the American Chemical Society

Intermolecular proton transfer in solid phase from the hydroxo bridge to a water molecule occurs in a new mu-hydroxo iron(III) compound of formula {EtNH3[Fe2(ox)2Cl2(mu-OH)].2H2O}n leading to a still crystalline compound in which the mu-oxo bridge replaces the mu-hydroxo one. Both three-dimensional compounds exhibit m…

Metal-Organic Frameworks: Synthesis and ApplicationsMagnetism in coordination complexesMetal-Catalyzed Oxygenation Mechanisms

Anionic Polymerization of ε-Caprolactam in Miniemulsion: Synthesis and Characterization of Polyamide-6 Nanoparticles

Daniel Crespy、Katharina Landfester2005-07-16Macromolecules

For the first time, polyamide-6 nanoparticles were successfully obtained by anionic polymerization of ε-caprolactam in heterophase using the miniemulsion process. It is shown that stability of the monomeric miniemulsion was obtained by dispersing either molten ε-caprolactam or ε-caprolactam dissolved in a polar solven…

biodegradable polymer synthesis and propertiesSupramolecular Self-Assembly in MaterialsSurface Chemistry and Catalysis

Preparation and Properties of Reduced-Charge Smectites — A Review

Peter Komadel、Jana Madejová、Juraj Bujdák2005-07-16Clays and Clay Minerals

Abstract Layer charge reduction of selected homoionic swelling clay minerals upon heating is reviewed. This phenomenon is known for Li + -montmorillonites as the Hofmann-Klemen effect. Aspects covered in the review include: mechanism of the charge reduction caused by the irreversible migration of small cations into th…

Zeolite Catalysis and SynthesisMesoporous Materials and CatalysisClay minerals and soil interactions

Glycol-Modified Silanes in the Synthesis of Mesoscopically Organized Silica Monoliths with Hierarchical Porosity

Doris Brandhuber、Viktória Torma、Christina Raab 等 6 位作者2005-07-16Chemistry of Materials

Silica monoliths exhibiting a unique hierarchical network structure with a bimodal pore size distribution and high surface areas were prepared from three different glycol-modified silanes by sol−gel processing. Tetrakis(2-hydroxyethyl)-, tetrakis(2-hydroxypropyl)-, and tetrakis(2,3-dihydroxypropyl)orthosilicate were o…

Photonic Crystals and ApplicationsMesoporous Materials and CatalysisPolyoxometalates: Synthesis and Applications

Zinc Oxide Nanowires Grown by Vapor-Phase Transport Using Selected Metal Catalysts: A Comparative Study

Zuoming Zhu、Tsung-Liang Chen、Yi Gu 等 5 位作者2005-07-16Chemistry of Materials

We report a comparative study of metal-surface-catalyzed ZnO nanowire growth. The growth is initiated on Si and sapphire substrates, which were prepared with thermal vapor deposited thin metallic films. As described earlier for Au films, these films may change morphology at growth temperatures and catalyze ZnO nanowir…

ZnO doping and propertiesNanowire Synthesis and ApplicationsElectronic and Structural Properties of Oxides