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First-principles study of the stability and electronic structure of metal hydrides

Huw J. Smithson、Chris A. Marianetti、Dane Morgan 等 6 位作者2002-10-21Physical review. B, Condensed matter

A detailed analysis of the formation energies for alkali, earth-alkali, and transition-metal hydrides is presented. The hydriding energies are computed for various crystal structures using density functional theory. The early transition metals are found to have a strong tendency for hydride formation which decreases a…

Advanced Chemical Physics StudiesHydrogen Storage and MaterialsAmmonia Synthesis and Nitrogen Reduction

Effects of melt‐processing conditions on the quality of poly(ethylene terephthalate) montmorillonite clay nanocomposites

Cher H. Davis、Lon J. Mathias、Jeffrey W. Gilman 等 8 位作者2002-10-21Journal of Polymer Science Part B Polymer Physics

Abstract Organically modified montmorillonite was synthesized with a novel 1,2‐dimethyl‐3‐ N ‐alkyl imidazolium salt or a typical quaternary ammonium salt as a control. Poly(ethylene terephthalate) montmorillonite clay nanocomposites were compounded via melt‐blending in a corotating mini twin‐screw extruder operating…

Polymer Nanocomposites and Propertiesbiodegradable polymer synthesis and propertiesSynthesis and properties of polymers

Field Emission of Individual Carbon Nanotubes in the Scanning Electron Microscope

Jean–Marc Bonard、Kenneth A. Dean、Bernard F. Coll 等 4 位作者2002-10-21OpenAlex

The field emission of individual multiwall carbon nanotubes grown by chemical vapor deposition was measured in a scanning electron microscope. By using a sharp anode, we were able to select one nanotube for measurements in carefully controlled conditions. Single nanotubes follow the Fowler-Nordheim law, and the depend…

Carbon Nanotubes in CompositesAdvanced Electron Microscopy Techniques and ApplicationsForce Microscopy Techniques and Applications

PHENIX: building new software for automated crystallographic structure determination

Paul D. Adams、Ralf W. Grosse‐Kunstleve、Li‐Wei Hung 等 10 位作者2002-10-21OpenAlex

Structural genomics seeks to expand rapidly the number of protein structures in order to extract the maximum amount of information from genomic sequence databases. The advent of several large-scale projects worldwide leads to many new challenges in the field of crystallographic macromolecular structure determination.…

Protein Structure and DynamicsAnalytical Chemistry and ChromatographyEnzyme Structure and Function

STRUCTURE AND OPTICAL PROPERTIES OF NANOCRYSTALLINE GADOLINIUM DOPED ZIRCONIA THIN FILMS

M. Ghanashyam Krishna、A. Hartridge、Atanu Bhattacharya2002-10-20International Journal of Modern Physics B

Transparent sols of crystalline gadolinium doped zirconia particles with the general formula Zr 1 - x Gd x O 2 - x/2 (where x = 0–0.20), were prepared by a hydrothermal sol-gel method using cheap inorganic precursors. The composition, structure, crystallite size and lattice parameters of the crystalline dried sol part…

Luminescence Properties of Advanced MaterialsGlass properties and applicationsMicrowave Dielectric Ceramics Synthesis

Study of Ozone Generation in the Bed of Heterogeneous Catalysts of Various Geometry

Д. В. Максудов、Ф. Р. Исмагилов、I.Kh. Khairulin 等 5 位作者2002-10-20Eurasian Chemico-Technological Journal

An urgent worldwide problem in the field of environment protection is the development of energy saving and highly efficient technologies for removal of volatile organic compounds (VOCs) from gas emissions of large volume and emitted at rather low temperatures, such as low concentrated ventilation exhausts at room temp…

Catalytic Processes in Materials ScienceCatalysis and Oxidation Reactions

Use of a Virtual Laboratory to plan, execute and analyse Neutron Strain Scanning experiments

J. A. James、J. R. Santistiban、M. R. Daymond 等 4 位作者2002-10-20arXiv

The new generation of dedicated Engineering Strain Scanners at neutron facilities such as ENGIN-X at ISIS and SMARTS at LANSCE offer considerable increases in both the throughput of samples and the density of measurements which are feasible within each sample. This trend is set to increase further with new neutron sou…

Materials Science

Common data file definitions for neutron inelastic scattering instruments using NeXus

Joern Beckmann、Peter Link、Tobias Unruh 等 5 位作者2002-10-20arXiv

The NeXus format allows the storage of measured data next to a description of sample and instrument setup in a standardized manner. The NeXus standard itself gives only general rules how an instrument setup is described. A so called instrument definition contains a minimal set of information and the location of that i…

Materials Science

Magneto- and Electrotransport Properties of Nd0.67Sr0.33Mn1-xFexO3 (x = 0.00, 0.05)

Chang Yoke Ling、C. K. Ong2002-10-20arXiv

Simultaneous studies on the magnetic and electrotransport properties of Nd_{0.67} Sr_{0.33} Mn_{1-x} Fe_x O_3 polycrystalline bulk and epitaxial thin films (x = 0.00 and 0.05) have been carried out. A magnetoresistance (MR) as high as ~ 33% is observed for Nd_{0.67} Sr_{0.33} MnO_3 bulk at the metal-insulator transiti…

Materials Science

Thermal Decomposition of Şaphane Alunite Ore

A. Küçük、M. Şahin Gülaboğlu2002-10-19Industrial & Engineering Chemistry Research

The thermal decomposition of Şaphane alunite from Kütahya, Turkey, has been studied using ambient- and high-temperature X-ray diffraction analysis, differential thermal analysis, and thermogravimetric analysis. The alunite content in the ore was about 47.5%. The first endothermic peak at about 545 °C is due to the deh…

Metal Extraction and BioleachingThermal and Kinetic AnalysisNuclear materials and radiation effects

Crystal Field Effects on the Optical Absorption and Luminescence Properties of Ni2+-Doped Chlorides and Bromides: Crossover in the Emitting Higher Excited State

Oliver S. Wenger、Sophie Bénard、Hans U. Güdel2002-10-19Inorganic Chemistry

Single crystals of CsCdCl3, CsCdBr3, CsMgBr3, and MgBr2 doped with 0.1/5% Ni2+ were grown by the Bridgman technique and studied by variable-temperature optical absorption and luminescence spectroscopies. At cryogenic temperatures all these systems are dual emitters; i.e., they emit light from two distinct, thermally n…

Luminescence Properties of Advanced MaterialsSolid State Laser TechnologiesOptical properties and cooling technologies in crystalline materials

Stabilization of α-Chymotrypsin and Lysozyme Entrapped in Water-in-Silicone Oil Emulsions

Paul M. Zelisko、Michael A. Brook2002-10-19Langmuir

A system of entrapping proteinaceous material in water-in-silicone oil emulsions using silicone surfactants is described. Although contact between cyclic and linear silicones and proteins is well-known to facilitate protein/enzyme denaturation, the additional presence of silicones bearing a few hydrophilic groups (sil…

Proteins in Food SystemsSurfactants and Colloidal SystemsPolymer Surface Interaction Studies

Model Studies of the Effect of Silica Hydrophobicity on the Efficiency of Mixed Oil−Silica Antifoams

K. Marinova、Nikolai D. Denkov、Slavka Tcholakova 等 4 位作者2002-10-19Langmuir

Mixtures of poly(dimethylsiloxane) oil and hydrophobized silica are used for foam control and are termed antifoam compounds or mixed oil−silica antifoams. In a previous study, we found experimentally a well-pronounced maximum in the antifoam efficiency at a certain optimal silica hydrophobicity. The reasons for this p…

Surface Modification and SuperhydrophobicityPolymer Surface Interaction StudiesPickering emulsions and particle stabilization

Interactive Effect of the Polymer on Carrier Migration Nature in the Chemically Cross-Linked Polymer Gel Electrolyte Composed of Poly(ethylene glycol) Dimethacrylate

Hiroshi Kataoka、Yuria Saito、Yoshihiro Uetani 等 5 位作者2002-10-19The Journal of Physical Chemistry B

The diffusion coefficient and conductivity of the chemically cross-linked polymer gel electrolyte composed of poly(ethylene glycol) dimethacrylate and LiBF 4 -EC/EMC were measured in order to investigate the effect of the polymer on the nature of carrier migration in the gel. With an increase of the polymer fraction i…

Advanced Battery Materials and TechnologiesFuel Cells and Related MaterialsConducting polymers and applications

Detection of Chiral Perturbations in Ferroelectric Liquid Crystals Induced by an Atropisomeric Biphenyl Dopant

C. Scott Hartley、Carmen Lazar、Michael Wand 等 4 位作者2002-10-19Journal of the American Chemical Society

The atropisomeric dopant 2,2',6,6'-tetramethyl-3,3'-dinitro-4,4'-bis[(4-nonyloxybenzoyl)oxy]biphenyl (1) induces a ferroelectric SmC phase when doped into the SmC liquid crystal hosts 2-(4-butyloxyphenyl)-5-octyloxypyrimidine (PhP1) and (+/-)-4-[(4-methylhexyl)oxy]phenyl 4-decyloxybenzoate (PhB). The propensity of dop…

Liquid Crystal Research AdvancementsMolecular spectroscopy and chiralityAxial and Atropisomeric Chirality Synthesis

Computer Simulations of Local Concentration Variations in Miscible Polymer Blends

Sumeet Salaniwal、Rama Kant、Ralph H. Colby 等 4 位作者2002-10-19Macromolecules

The dynamics of the two different components of thermodynamically miscible polymer blends can have very different temperature dependences (“thermorheologically complex”) in some cases, while in others the two components behave more in agreement with intuition and have similar temperature dependences. The presence of s…

Phase Equilibria and ThermodynamicsMaterial Dynamics and PropertiesRheology and Fluid Dynamics Studies

One-Dimensional Polymers Containing Strictly Collinear Metal Ions: Synthesis and XRPD Characterization of Homoleptic Binary Metal Pyrazolates

Norberto Masciocchi、G. Attilio Ardizzoia、Stefano Brenna 等 7 位作者2002-10-19Inorganic Chemistry

The synthesis of a number of 3d transition metal binary pyrazolates in microcrystalline form, thus suitable for a full XRPD characterization, has been pursued. The crystal and molecular structures of the Fe(pz)3, Co(pz)2, Co(pz)3, and Ni(pz)2 polymers, together with the few congeners reported in the recent literature,…

Metal-Organic Frameworks: Synthesis and ApplicationsMetal complexes synthesis and propertiesMagnetism in coordination complexes

Grafting of Alkanethiol-Terminated Poly(ethylene glycol) on Gold

S. Tokumitsu、A. Liebich、Sascha Herrwerth 等 6 位作者2002-10-19Langmuir

The grafting of alkanethiol-terminated poly(ethylene glycol) [HS(CH 2 ) 11 (OCH 2 CH 2 ) n −OCH 3; n = 34−56, MW ≈ 2224 Da] onto polycrystalline gold from dilute solutions was investigated by ellipsometry, X-ray photoelectron spectroscopy, infrared reflection−absorption spectroscopy, and in situ second harmonic genera…

Polymer Surface Interaction StudiesMolecular Junctions and NanostructuresForce Microscopy Techniques and Applications

Controlling Nonspecific Protein Interactions in Silicon Biomicrosystems with Nanostructured Poly(ethylene glycol) Films

Sadhana Sharma、Ketul C. Popat、Tejal A. Desai2002-10-19Langmuir

Protein interaction with surfaces is one of the most important criteria for the selection of implantable biomaterials as it can mediate further cellular interaction and therefore influence biocompatibility of the surfaces. An ideal biomaterial would adsorb no protein, which is practically impossible to achieve. Here w…

Polymer Surface Interaction StudiesNeuroscience and Neural EngineeringNanofabrication and Lithography Techniques

Oligomeric Poly(ethylene oxide)-Functionalized Silsesquioxanes: Interfacial Effects on Tg, Tm, and ΔHm

Prithwiraj Maitra、Stephanie L. Wunder2002-10-19Chemistry of Materials

Polyethyene oxide (PEO) oligomers (CH3−(O−CH2CH2)n−, where n = 2, 4, 〈8〉, and 〈12.5〉, and the brackets denote Mn averages) have been attached to Q8M8H silsesquioxanes to form Q8M8PEO(n). The effect of the inorganic interface is to raise the glass transition temperature, Tg, and suppress the crystallization of the PEO…

Advanced ceramic materials synthesisPolymer Nanocomposites and PropertiesSilicone and Siloxane Chemistry