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Tight-binding molecular-dynamics studies of defects and disorder in covalently-bonded materials

Laurent J Lewis、Normand Mousseau1998-03-26arXiv

Tight-binding (TB) molecular dynamics (MD) has emerged as a powerful method for investigating the atomic-scale structure of materials --- in particular the interplay between structural and electronic properties --- bridging the gap between empirical methods which, while fast and efficient, lack transferability, and ab…

Materials Science

Improvement of Starch Film Performances Using Cellulose Microfibrils

Alain Dufresne、Michel R. Vignon1998-03-26OpenAlex

ADVERTISEMENT RETURN TO ISSUEPREVCommunication to the...Communication to the EditorNEXTImprovement of Starch Film Performances Using Cellulose MicrofibrilsAlain Dufresne and Michel R. VignonView Author Information Centre de Recherches sur les Macromolécules Végétales (CERMAV-CNRS), Université Joseph Fourier, BP 53, F-…

Food composition and propertiesNanocomposite Films for Food PackagingAdvanced Cellulose Research Studies

Instability of thermocapillary–buoyancy convection in shallow layers. Part 2. Suppression of hydrothermal waves

Sebastian L. Benz、Peter Hintz、R. J. Riley 等 4 位作者1998-03-25Journal of Fluid Mechanics

Hydrothermal-wave instabilities in thermocapillary convection are known to produce undesirable effects when they occur during the float-zone crystal-growth process, and perhaps in other situations. Suppression of the hydrothermal-wave instability produced in the model system of Part 1 (Riley & Neitzel 1998) is dem…

Solidification and crystal growth phenomenaFluid Dynamics and Thin Films

Protein-Induced Changes in Nonplanarity of the Porphyrin in Nickel Cytochrome c Probed by Resonance Raman Spectroscopy

Jianguo Ma、Monique Laberge、Xing-Zhi Song 等 8 位作者1998-03-25Biochemistry

The influence of the protein on the nonplanarity of the macrocycle for nickel(II)-reconstituted cytochrome c (NiCyt-c) has been investigated with pH-dependent resonance Raman and UV-visible absorption spectroscopy and molecular mechanics calculations. The spectra reveal that NiCyt-c near neutral pH has axially coordin…

Photosynthetic Processes and MechanismsPorphyrin and Phthalocyanine ChemistryMetal-Catalyzed Oxygenation Mechanisms

Disruption of Alcaligenes latus for Recovery of Poly(β-hydroxybutyric acid): Comparison of High-Pressure Homogenization, Bead Milling, and Chemically Induced Lysis

I. Melih Tamer、Murray Moo‐Young、Yusuf Chisti1998-03-25Industrial & Engineering Chemistry Research

Alcaligenes latus, a producer of the intracellular bioplastic poly(β-hydroxybutyric acid), was disrupted by chemical and mechanical means. Chemical lysis employed sequential treatment with sodium dodecyl sulfate (SDS) and sodium hypochlorite. The SDS treatment alone never released more than 60% of the cellular protein…

biodegradable polymer synthesis and propertiesElectrospun Nanofibers in Biomedical Applications3D Printing in Biomedical Research

Electrochemical Self-Assembly of Copper/Cuprous Oxide Layered Nanostructures

Jay A. Switzer、Chen‐Jen Hung、Ling‐Yuang Huang 等 7 位作者1998-03-25Journal of the American Chemical Society

ADVERTISEMENT RETURN TO ISSUEPREVCommunicationNEXTElectrochemical Self-Assembly of Copper/Cuprous Oxide Layered NanostructuresJay A. Switzer, Chen-Jen Hung, Ling-Yuang Huang, Eric R. Switzer, Daniel R. Kammler, Teresa D. Golden, and Eric W. BohannanView Author Information Department of Chemistry and Graduate Center fo…

ZnO doping and propertiesMolecular Junctions and NanostructuresCopper-based nanomaterials and applications

Surface diffusion coefficients by thermodynamic integration: Cu on Cu(100)

Ghyslain Boisvert、Normand Mousseau、Laurent J. Lewis1998-03-25arXiv

The rate of diffusion of a Cu adatom on the Cu(100) surface is calculated using thermodynamic integration within the transition state theory. The results are found to be in excellent agreement with the essentially exact values from molecular-dynamics simulations. The activation energy and related entropy are shown to…

Materials Sciencecond-mat.stat-mech

Surface Structure and Morphology of Calcium Carbonate Polymorphs Calcite, Aragonite, and Vaterite: An Atomistic Approach

Nora H. de Leeuw、Stephen C. Parker1998-03-25OpenAlex

Atomistic simulation techniques have been employed to investigate the effect of molecular adsorption of water on the low-index surfaces of calcite, aragonite, and vaterite. Calculated surface and hydration energies agree with experiment and previous calculations where available. Known experimental surface features are…

Calcium Carbonate Crystallization and InhibitionCrystallization and Solubility Studiesnanoparticles nucleation surface interactions

ChemInform Abstract: Synthesis of Tetragonal BaTiO3 by Microwave Heating and Conventional Heating.

Ying Ma、Elizabeth Vileno、S. L. SUIB 等 4 位作者1998-03-24ChemInform

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…

Ferroelectric and Piezoelectric MaterialsMicrowave Dielectric Ceramics SynthesisElectronic and Structural Properties of Oxides

Kinetics of Thermally Induced Phase Separation in a Crystallizable Polymer Solution

Paul Graham、A. J. McHugh1998-03-24Macromolecules

Small angle light scattering, differential scanning calorimetry, and electron microscopy have been used to quantify the kinetics of liquid−liquid phase separation and crystallization during thermal quenching of a polyethylene copolymer in anisole solution. Measurements of the time dependence of the position of the lig…

Polymer crystallization and propertiesPolymer Nanocomposites and PropertiesRheology and Fluid Dynamics Studies

ChemInform Abstract: Metal and Coated‐Metal Catalysts

M. V. Twigg、David E. Webster1998-03-24ChemInform

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…

Electrocatalysts for Energy ConversionCatalytic Processes in Materials ScienceCatalysis and Oxidation Reactions

Growth Behavior of Crystal Faces Containing Symmetry-Related Connected Nets: A Case Study of Naphthalene and Anthracene

R. F. P. Grimbergen、M. F. Reedijk、Hugo Meekes 等 4 位作者1998-03-24The Journal of Physical Chemistry B

The morphology of naphthalene and anthracene crystals has been studied both theoretically and experimentally. A connected net analysis shows that the faces {011} and {21̄1̄} contain a pair of symmetry-related connected nets giving rise to a new phenomenon called symmetry roughening. Experimentally the {011} and {21̄1̄…

Material Dynamics and PropertiesAnalytical Chemistry and ChromatographyCrystallization and Solubility Studies

Photoinduced Orientation in Azopolymers Studied by Infrared Spectroscopy: Cooperative and Biaxial Orientation in Semicrystalline Polymers

Thierry Buffeteau、Michel Pézolet1998-03-24Macromolecules

A disperse red 19-containing semicrystalline azopolymer (pDR19T) with phenylene diacrylate (PD) groups within the main chain has been studied by polarization modulation and two-dimensional correlation infrared spectroscopy. The time dependence of the orientation function of azobenzene and PD groups has been followed d…

Liquid Crystal Research AdvancementsColor Science and ApplicationsOptical Polarization and Ellipsometry

Physical Aging in Poly(vinyl acetate). 2. Relative Rates of Volume and Enthalpy Relaxation

J. M. G. Cowie、Susan R. Harris、I.J. McEwen1998-03-24Macromolecules

The isothermal volume contractions obtained on physically aging a sample of poly(vinyl acetate) at three temperatures below the glass transition were measured dilatometrically. These were compared with enthalpy aging data for the same polymer sample on the basis of characteristic relaxation times by fitting both types…

Phase Equilibria and ThermodynamicsMaterial Dynamics and PropertiesThermodynamic properties of mixtures

Bacterial Endospore Detection Using Terbium Dipicolinate Photoluminescence in the Presence of Chemical and Biological Materials

Paul M. Pellegrino、Nicholas F. Fell、David L. Rosen 等 4 位作者1998-03-24Analytical Chemistry

A determination of the viability of an endospore detection technique using terbium dipicolinate photoluminescence in the presence of other chemical and biological materials was performed. The compounds and organisms examined, possible environmental constituents, covered three broad categories: organic compounds, inorg…

Radioactive element chemistry and processingLanthanide and Transition Metal ComplexesAnalytical Chemistry and Sensors

Structural Study by Wide-Angle X-ray Scattering of the Spin Transition Molecular Materials [Fe(Htrz) 2 (trz)](BF 4 ) and [Fe(NH 2 trz) 3 ](NO 3 ) 2 (Htrz = 1,2,4-4 H -Triazole, trz = 1,2,4-Triazolato)

Marc Verelst、Line Sommier、Pierre Lecante 等 5 位作者1998-03-24Chemistry of Materials

A precise structural study by wide-angle X-ray scattering (WAXS) has been carried out on two spin transition materials: [Fe(Htrz) 2 (trz)](BF 4 ) ( 1 ) and [Fe(NH 2 trz) 3 ](NO 3 ) 2 ( 2 ), with Htrz = 1,2,4-4H-triazole, trz = 1,2,4-triazolato, and NH 2 trz = 4-amino-1,2,4-triazole, both at room temperature in the low…

Glass properties and applicationsMagnetism in coordination complexesLanthanide and Transition Metal Complexes

Kinetic Constraints on the Development of Surface Microstructure in SBS Thin Films

Ginam Kim、Matthew Libera1998-03-24Macromolecules

ADVERTISEMENT RETURN TO ISSUEPREVNoteNEXTKinetic Constraints on the Development of Surface Microstructure in SBS Thin FilmsGinam Kim and Matthew LiberaView Author Information Department of Materials Science and Engineering, Stevens Institute of Technology, Hoboken, New Jersey 07030 Cite this: Macromolecules 1998, 31,…

Advancements in Photolithography TechniquesBlock Copolymer Self-AssemblyNanofabrication and Lithography Techniques

Nitridocyanometalates of CrV, MnV, and MnVI

Jesper Bendix、Karsten Meyer、Thomas Weyhermüller 等 6 位作者1998-03-24Inorganic Chemistry

Reaction of [Cr V (N)(salen)]·CH 3 NO 2 and [Mn V (N)(salen)] in dimethylformamide or a methanol/water mixture with an aqueous solution of NaCN and CsCl or [N(CH 3 ) 4 ]Cl at elevated temperatures affords in good yields, respectively, yellow microcrystalline compounds of Cs 2 Na[Cr V (N)(CN) 5 ] ( 1 ); [N(CH 3 ) 4 ] 2…

Organometallic Complex Synthesis and CatalysisMagnetism in coordination complexesOrganic and Molecular Conductors Research

Stabilization of Emulsions by Trapped Species

A Webster、Michael E. Cates1998-03-24Langmuir

We consider an emulsion whose droplets contain a trapped species (insoluble in the continuous phase) and study the emulsion's stability against coarsening via Lifshitz−Slyozov dynamics (Ostwald ripening). Extending an earlier treatment by Kabalnov et al. ( Colloids Surf., 1987, 24, 19−32), we derive a general conditio…

Material Dynamics and PropertiesSurfactants and Colloidal SystemsPickering emulsions and particle stabilization

Factors Governing the Magnetoresistance Properties of the Electron-Doped Manganites Ca1-xAxMnO3 (A = Ln, Th)

A. Maignan、C. Martin、F Damay 等 4 位作者1998-03-24Chemistry of Materials

Magnetotransport properties of the Mn(IV)-rich perovskites Ca1-xLnxMnO3 and Ca1-xThxMnO3 (0 ≤ x ≤ 0.20) have been systematically investigated. Among the different factors governing their colossal magnetoresistance (CMR), we demonstrate that the electron concentration is the predominant one by comparing the effects of…

Magnetic and transport properties of perovskites and related materialsMultiferroics and related materialsAdvanced Condensed Matter Physics