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Reverse Monte Carlo modelling of neutron powder diffraction data

A. Mellergård、R L McGreevy1999-09-01Acta Crystallographica Section A Foundations of Crystallography

A new reverse Monte Carlo (RMC) method for modelling both lattice and magnetic disorder in powder crystalline materials by direct calculation of the structure factor has been developed. The method, the program and the basic theory are described in some detail. Initial results from modelling the lattice and magnetic st…

Machine Learning in Materials ScienceNuclear Physics and ApplicationsX-ray Diffraction in Crystallography

Glass transition temperature variation, cross-linking and structure in network glasses: A stochastic approach

M. Micoulaut、Gerardo G. Naumis1999-09-01Europhysics Letters (EPL)

Stochastic network description provide useful information about the link between the glass transition temperature T g and network connectivity. In multicomponent glasses, this permits to distinguish homogeneous compositions (random network) from inhomogeneous ones (local phase separation). The stochastic origin of the…

Material Dynamics and PropertiesGlass properties and applicationsPhase-change materials and chalcogenides

Syntheses and Physical Properties of Novel Optically Active Poly(ester−carbonate)s by Copolymerization of Substituted Trimethylene Carbonate with ε-Caprolactone and Their Biodegradation Behavior

Hajime Yasuda、Mohad-Serah Aludin、Naoyuki Kitamura 等 5 位作者1999-09-01Macromolecules

This paper describes the synthesis and the biodegradation of optically active copolymers, poly[( R )-1-methyltrimethylene carbonate- co -ε-caprolactone] and poly[( S )-1-methyltrimethylene carbonate- co -ε-caprolactone] and poly[( R, R )-1,3-dimethyltrimethylene carbonate- co -ε-caprolactone] and poly[( S, S )-1,3-dim…

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

Estimating the overall properties of heterogeneous Cosserat materials

Samuel Forest、R. Dendievel、G.R. Canova1999-09-01Modelling and Simulation in Materials Science and Engineering

Classical homogenization methods do not account for size effects in the effective properties of polycrystals: they do not predict the influence of grain size nor the width of shear bands in localization phenomena. The polycrystal can be regarded as an example of a heterogeneous Cosserat material. A method is proposed…

Composite Material MechanicsThermoelastic and Magnetoelastic PhenomenaNonlocal and gradient elasticity in micro/nano structures

Chemical composition and Gibbs standard free energy of formation of Fe(II)-Fe(III) hydroxysulphate green rust and Fe(II) hydroxide

Philippe Refait、Cassian Bon、Larry J. Simon 等 7 位作者1999-09-01Clay Minerals

Abstract The redox potential and pH of aerated suspensions of iron(II) hydroxide in sulphate–containing aqueous solutions are measured during the oxidation process. Plateaux corresponding to the equilibrium conditions between Fe(OH) 2(s) and Fe(II)-Fe(III) hydroxysulphate GR2(SO 2- 4 ) (s) on the one hand, and between…

Iron oxide chemistry and applicationsLayered Double Hydroxides Synthesis and ApplicationsPhosphorus and nutrient management

Mechanolysis of Glucose-Based Polysaccharides As Studied by Electron Spin Resonance

Masayuki Kuzuya、Yukinori Yamauchi、Shin‐ichi Kondo1999-09-01The Journal of Physical Chemistry B

We report the detailed study of mechanically induced free radical (mechanoradical) formation of glucose-based polysaccharides such as cellulose and amylose based on electron spin resonance (ESR) on its comparison with plasma-induced radicals of polysaccharides. The observed ESR spectra of mechanically fractured sample…

Biofuel production and bioconversionAdvanced Cellulose Research StudiesPolysaccharides and Plant Cell Walls

Hi‐Nicalon/SiC Minicomposites with (Pyrocarbon/SiC) n Nanoscale Multilayered Interphases

Sébastien Bertrand、Philippe Forio、R. Pailler 等 4 位作者1999-09-01Journal of the American Ceramic Society

SiC/SiC minicomposites that comprise different pyrocarbon/silicon carbide ((PyC/SiC) n ) multilayered interphases and a tow of SiC fibers (Hi‐Nicalon) have been prepared via pressure‐pulsed chemical vapor infiltration. Pyrocarbon and SiC were deposited from propane and a CH 3 SiCl 3 /H 2 mixture, respectively. The mic…

Advanced ceramic materials synthesisAluminum Alloys Composites PropertiesFiber-reinforced polymer composites

Structural, Chemical, and Transport Properties of a New Clathrate Compound: Cs 8 Zn 4 Sn 42

George S. Nolas、T.J.R. Weakley、J. L. Cohn1999-09-01Chemistry of Materials

The synthesis and structural, chemical, and transport properties of a new clathrate compound with elemental composition Cs 8 Zn 4 Sn 42 is reported. This compound is cubic with space group Pm 3̄ n and a lattice parameter of 12.1226(19) Å. Single-crystal X-ray diffraction and structural refinement indicate that Cs atom…

Ferroelectric and Piezoelectric MaterialsAdvanced Thermoelectric Materials and DevicesGlass properties and applications

Characterization of the porous structure of soils: adsorption of nitrogen (77 K) and carbon dioxide (273 K), and mercury porosimetry

Jesús C. Echeverría、M T Morera、C. Mazkiarán 等 4 位作者1999-09-01European Journal of Soil Science

Summary Accessibility of adsorbates to internal active sites of soils depends mainly on the porous structure of the material. We aimed to determine the distribution of pore sizes in soils with varied physico‐chemical properties, by combining adsorption of gases and mercury porosimetry. Microporosity was studied by phy…

Soil and Unsaturated FlowCO2 Sequestration and Geologic InteractionsClay minerals and soil interactions

Origin of kerolite and associated Mg clays in palustrine-lacustrine environments. The Esquivias deposit (Neogene Madrid Basin, Spain)

Manuel Pozo、J. Casas1999-09-01Clay Minerals

Abstract The composition, texture and genetic evolution of kerolite and related Mg clays belonging to the Intermediate Unit of the Miocene from the Madrid Basin have been studied. About 400 samples from the Esquivias deposit were analysed by several mineralogical and/or chemical techniques. Two genetic pathways for th…

Clay minerals and soil interactionsIron oxide chemistry and applicationsTherapeutic Uses of Natural Elements

Dielectric and ferroelectric response as a function of annealing temperature and film thickness of sol-gel deposited Pb(Zr0.52Ti0.48)O3 thin film

Chae‐Ryong Cho、Won–Jae Lee、Byoung‐Gon Yu 等 4 位作者1999-09-01Journal of Applied Physics

We report the thickness and annealing temperature dependence of the structural, morphological, compositional, and electrical properties including ferroelectric characteristics of Pb(Zr0.52Ti0.48)O3 thin films deposited by a sol-gel method. The thickness and annealing temperature of the films were in the range of 0.12–…

Ferroelectric and Piezoelectric MaterialsMultiferroics and related materialsAcoustic Wave Resonator Technologies

Electrochemical Polymerization of Aniline Investigated Using On-Line Electrochemistry/Electrospray Mass Spectrometry

Haiteng Deng、Gary J. Van Berkel1999-09-01Analytical Chemistry

A thin-layer electrochemical flow cell coupled on-line with electrospray mass spectrometry (EC/ES-MS) was used to investigate the soluble products from the controlled-potential anodic polymerization of aniline in H(2)O and H(2)O/CH(3)OH (1/1 v/v) with ammonium acetate and acetic acid or ammonium hydroxide as electroly…

Conducting polymers and applicationsElectrochemical Analysis and ApplicationsAnalytical Chemistry and Sensors

Novel Photochromic Conducting Polymer Having Diarylethene Derivative in the Main Chain

Tsuyoshi Kawai、Tomokatsu Kunitake、Masahiro Irie1999-09-01Chemistry Letters

Abstract A conducting polymer having photochromic diarylethene units in the main chain was synthesized. Reversible photochromism was observed in solid film, and photoluminescence and electrical conductivity were found to change along with the photoisomerization.

Organic Electronics and PhotovoltaicsConducting polymers and applicationsPhotochromic and Fluorescence Chemistry

Electronic Structure and Bonding in CuMO2(M = Al, Ga, Y) Delafossite-Type Oxides: An Ab Initio Study

Antonio Buljan、Pere Alemany、Eliseo Ruíz1999-09-01The Journal of Physical Chemistry B

The structural and electronic properties of some simple ternary oxides with the delafossite-type structure have been investigated using the periodic Hartree−Fock method and a posteriori density-functional corrections. The coexistence in the same crystal structure of different structural motifs, such as MO 6 octahedra,…

ZnO doping and propertiesCopper-based nanomaterials and applicationsNanomaterials for catalytic reactions

Phase behavior of colloidal rod-sphere mixtures

G. A. Vliegenthart、H. N. W. Lekkerkerker1999-09-01The Journal of Chemical Physics

We investigate the depletion induced phase separation in mixed suspensions of colloidal spheres with diameter σ and colloidal rods with length L and diameter D. Using an extension of the free volume method developed by one of us [H.N.W. Lekkerkerker and A. Stroobants, Physica A 195, 387 (1993)], we calculate the phase…

Material Dynamics and PropertiesSurfactants and Colloidal SystemsPickering emulsions and particle stabilization

A Mathematical Model of an Electrochemical Capacitor with Double‐Layer and Faradaic Processes

Chuan Lin、James A. Ritter、Branko N. Popov 等 4 位作者1999-09-01Journal of The Electrochemical Society

A mathematical model of an electrochemical capacitor with hydrous ruthenium oxide electrodes including both double‐layer and surface faradaic processes is developed to predict the behavior of the capacitor under conditions of galvanostatic charge and discharge. The effect of particle size is studied and shows that the…

Supercapacitor Materials and FabricationFuel Cells and Related MaterialsConducting polymers and applications

Premartensitic and martensitic phase transitions in ferromagneticNi2MnGa

Alfons Gonzàlez-Comas、Eduard Obradó、Lluı́s Mañosa 等 7 位作者1999-09-01Physical review. B, Condensed matter

We present an experimental study of the premartensitic and martensitic phase transitions in a ${\mathrm{Ni}}_{2}\mathrm{MnGa}$ single crystal by using ultrasonic techniques. The effect of applied magnetic field and uniaxial compressive stress has been investigated. It has been found that they substantially modify the…

Magnetic and transport properties of perovskites and related materialsShape Memory Alloy TransformationsMagnetic Properties and Applications

Solid-State Conformation, Molecular Packing, and Electrical and Optical Properties of Processable β-Methylated Sexithiophenes

Giovanna Barbarella、Massimo Zambianchi、Luciano Antolini 等 10 位作者1999-09-01Journal of the American Chemical Society

Newly synthesized sexithiophenes, di- and tetramethylated at the β-positions, are shown to be soluble and processable compounds, giving single crystals suitable for X-ray structure determination. The molecular packing was characterized in terms of crystal cohesion and short C H··· S and C H···π intermolecular distance…

Molecular Junctions and NanostructuresNonlinear Optical Materials ResearchOrganic and Molecular Conductors Research

Error estimation and bias correction in phase-improvement calculations

Kevin Cowtan1999-09-01Acta Crystallographica Section D Biological Crystallography

With the rise of Bayesian methods in crystallography, the error estimates attached to estimated phases are becoming as important as the phase estimates themselves. Phase improvement by density modification can cause problems in this environment because the quality of the resulting phases is usually overestimated. This…

Enzyme Structure and FunctionNuclear Physics and ApplicationsX-ray Diffraction in Crystallography

Increasing the Electrical Discharge Endurance of Acid Anhydride Cured DGEBA Epoxy Resin by Dispersion of Nanoparticle Silica

P.O. Henk、Thomas W. Kortsen、Thomas Kvarts1999-09-01High Performance Polymers

A fluid DGEBA/methyl nadicanhydride epoxy system has been filled with inorganic particles, cast as bubble-free plates and cured. The ability of both the pure network polymer and the polymer/particle composites to withstand partial electrical discharges has been investigated. Three types of particle combinations were u…

High voltage insulation and dielectric phenomenaEpoxy Resin Curing ProcessesDielectric materials and actuators