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Looking for high‐energy density compounds among hexaazaadamantane derivatives with CN, NC, and ONO2 groups

Xiao Xu、He Ming Xiao、Xiu Susie Fang 等 4 位作者2006-01-01International Journal of Quantum Chemistry

Abstract Density functional theory (DFT) was employed to evaluate the heats of formation (HOFs) for hexaazaadamantane (HAA) derivatives with CN, NC, and ONO 2 groups, respectively. This was done by designing isodesmic reactions at the B3LYP/6‐31G* level of theory, where the HAA cage skeletons were kept unbroken to…

Energetic Materials and CombustionThermal and Kinetic AnalysisChemical Thermodynamics and Molecular Structure

The biaxial smectic (SmAb) phase in nonsymmetric liquid crystal dimers comprising two rodlike anisometric segments: an unusual behavior

C. V. Yelamaggad、Indudhara Swamy Shashikala、D. S. Shankar Rao 等 5 位作者2006-01-01Journal of Materials Chemistry

The first nonsymmetric liquid crystal dimers, possessing salicylaldimine and cyanobiphenyl rodlike anisometric segments, exhibiting the biaxial smectic A (McMillan) phase unequivocally evidenced by microscopic, conoscopic, calorimetric and X-ray diffraction studies is reported.

Liquid Crystal Research AdvancementsSurfactants and Colloidal SystemsMolecular spectroscopy and chirality

Thermodynamic Equilibrium of Single-Chamber SOFC Relevant Methane–Air Mixtures

Brandon Buergler、A. Nicholas Grundy、Ludwig J. Gauckler2006-01-01Journal of The Electrochemical Society

Single-chamber solid oxide fuel cells (SC-SOFCs) rely on the selectivity of the anode and cathode materials for either the partial oxidation reaction of a hydrocarbon with oxygen from air (anode) or the oxygen reduction reaction (cathode). The observed open-circuit voltages (OCVs) of up to measured in SC-SOFCs suggest…

Advancements in Solid Oxide Fuel CellsCatalysis and Oxidation ReactionsElectronic and Structural Properties of Oxides

On the fraction of CrII sites involved in the C2H4 polymerization on the Cr/SiO2 Phillips catalyst: a quantification by FTIR spectroscopy

Elena Groppo、Carlo Lamberti、Federico Cesano 等 4 位作者2006-01-01Physical Chemistry Chemical Physics

An estimation of the fraction of Cr(II) sites involved in the C(2)H(4) polymerization on a Cr(II)/SiO(2) Phillips catalyst has been obtained by means of in situ alternated CO adsorption and C(2)H(4) polymerization FTIR experiments: about 28% of the total surface sites react fast with C(2)H(4), while a lower fraction,…

Catalytic Processes in Materials ScienceCatalysis and Oxidation ReactionsMachine Learning in Materials Science

Ultrasharp light-scattering resonances of structured nanospheres: effects of size-dependent dielectric functions

Boris N. Khlebtsov、Nikolai G. Khlebtsov2006-01-01Journal of Biomedical Optics

Recently, Chen et al. [J. Biomed. Opt. Vol. 10, 024005 (2005)] reported on the concept of multicolor molecular imaging, which uses resonant light-scattering spectroscopy of multilayer nanospheres. They claimed that the resonance scattering peaks of three-layer nanoshells can be designed so that the ultrasharp widths a…

Gold and Silver Nanoparticles Synthesis and ApplicationsPlasmonic and Surface Plasmon ResearchPhotoacoustic and Ultrasonic Imaging

Self-assembly of dendron-helical polypeptide copolymers: organogels and lyotropic liquid crystals

Kyoung Taek Kim、Chiyoung Park、Chulhee Kim 等 5 位作者2006-01-01Chemical Communications

New macromolecular self-assembling building blocks, dendron-helical polypeptide copolymers, have been synthesized; these materials possess a well-defined 3-D shape and self-assemble in solution to form nanoribbon and lyotropic liquid crystalline phases.

Supramolecular Self-Assembly in MaterialsDendrimers and Hyperbranched PolymersPolydiacetylene-based materials and applications

Ordered mesoporous silicas as host for the incorporation and aggregation of octanuclear nickel( ii ) single-molecule magnets: a bottom-up approach to new magnetic nanocomposite materials

Emilio Pardo、Pedro Burguete、Rafael Ruiz‐García 等 8 位作者2006-01-01Journal of Materials Chemistry

Silica-based mesoporous materials have been employed as the support host for a suitably designed small octanuclear nickel(II) guest complex with a moderately anisotropic S = 4 ground spin state (D = −0.23 cm−1), which behaves as a single-molecule magnet at low temperature (TB = 3.0 K). Both unimodal MCM-41 and bimodal…

Magnetism in coordination complexesLanthanide and Transition Metal ComplexesPolyoxometalates: Synthesis and Applications

Supramolecular chirality of columnar mesophases consisting of H-bonded complexes of melamine and polycatenar benzoic acids

Luciana Álvarez、J. Barberá、Laura Puig 等 6 位作者2006-01-01Journal of Materials Chemistry

The present work describes a series of H-bonded complexes consisting of a melamine derivative and polycatenar acids that show columnar liquid crystalline behaviour. Chirality has been transferred from the molecular blocks (either the acids, A3* and A4*, or the melamine, T2*) to the columnar organization. Particular ef…

Liquid Crystal Research AdvancementsSurfactants and Colloidal SystemsMolecular spectroscopy and chirality

Distributed Generation Applications of Fuel Cells

Caisheng Wang、M.H. Nehrir2006-01-01OpenAlex

Fuel cells (FCs) are static energy conversion devices that convert the chemical energy of fuel directly into DC electrical energy. Among several types of fuel cells, solid oxide fuel cells (SOFC), polymer electrolyte membrane fuel cells (PEMFC) and molten carbonate fuel cells (MCFC) show great promise for distributed…

Electrocatalysts for Energy ConversionAdvancements in Solid Oxide Fuel CellsFuel Cells and Related Materials

The study of Spanish clays for their use as sealing materials in nuclear waste repositories: 20 years of progress

María Victoria Villar、J. M. Fernández-Soler、Antonio Delgado‐Huertas 等 16 位作者2006-01-01OpenAlex

This paper is dedicated to Pedro Rivas, a pioneer in the study of some of the issues herein presented and the head of many of the research projects compiled. He has participated intensely in all the described investigations. The useful suggestions and comments from the referees A. Meunier and R. Pusch have improved th…

Concrete and Cement Materials ResearchClay minerals and soil interactionsGeotechnical and construction materials studies

Luminescence Properties of a Pb[sup 2+] Activated Long-Afterglow Phosphor

Jinyong Kuang、Yingliang Liu2006-01-01Journal of The Electrochemical Society

Luminescence properties of CdSiO 3 :Pb 2+ long-afterglow phosphor, including photoluminescence, fluorescence lifetime, long-afterglow decay curve, and thermostimulated luminescence spectra, are investigated in this paper. Photoluminescence of the synthesized phosphor shows a single intense Pb 2+ -related broadband emi…

Luminescence Properties of Advanced MaterialsRadiation Detection and Scintillator TechnologiesLuminescence and Fluorescent Materials

On a Fast Integral Equation Method for Diffraction Gratings

Andreas Rathsfeld、G. Schmidt、Bernd H. Kleemann2006-01-01Communications in Computational Physics

The integral equation method for the simulation of the diffraction by optical gratings is an efficient numerical tool if profile gratings determined by simple cross-section curves are considered. This method in its recent version is capable to tackle profile curves with corners, gratings with thin coated layers, and d…

Advanced Antenna and Metasurface TechnologiesOptical Coatings and Gratings

Polyamide-6/Clay Nanocomposites: A Critical Review

Bhuvanesh Gupta、Marie‐France Lacrampe、Patricia Krawczak2006-01-01Polymers and Polymer Composites

The plastics business is gathering around nanocomposites because of the unusual performance of these materials in some technologically important applications, such as automotive parts, packaging, textiles and flame resistant materials. The use of clay as the reinforcing component of polymers has transformed the proper…

Polymer Nanocomposites and PropertiesTribology and Wear AnalysisPolymer Nanocomposite Synthesis and Irradiation

Analytical Method Selection for Drug Product Dissolution Testing

Qingxi Wang、Decheng Ma、John Higgins2006-01-01Dissolution Technologies

Dissolution is a characterization test commonlyused by the pharmaceutical industry to guideformulation design and control product quality. Often, it is a required performance test for solid dosage forms,transdermal patches,and suspensions. It is also the only test that measures the

Drug Solubulity and Delivery SystemsAnalytical Chemistry and ChromatographyCrystallization and Solubility Studies

Silica‐Polystyrene Nanocomposite Particles Synthesized by Nitroxide‐Mediated Polymerization and Their Encapsulation through Miniemulsion Polymerization

Bérangère Bailly、Anne-Carole Donnenwirth、Christèle Bartholome 等 5 位作者2006-01-01Journal of Nanomaterials

Polystyrene (PS) chains with molecular weights comprised between 8000 and 64000 g⋅mol -1 and narrow polydispersities were grown from the surface of silica nanoparticles (Aerosil A200 fumed silica and Stöber silica, resp.) through nitroxide‐mediated polymerization (NMP). Alkoxyamine initiators based on N‐tert‐butyl‐1‐d…

Advanced Polymer Synthesis and CharacterizationPolymer Surface Interaction StudiesDendrimers and Hyperbranched Polymers

Reactive Processing in Ceramic‐Based Systems

William G. Fahrenholtz2006-01-01International Journal of Applied Ceramic Technology

Reactive hot pressing is discussed as a processing method to form ceramic‐based materials. Fundamental aspects of thermodynamics such as favorable Gibbs'‐free energy changes, phase equilibria, and adiabatic temperature are presented as criteria for determining whether the desired reactions can be used to form dense ma…

Advanced ceramic materials synthesisIntermetallics and Advanced Alloy PropertiesAdvanced materials and composites

Analysis of Disordered Materials Using Total Scattering and the Atomic Pair Distribution Function

Thomas Proffen2006-01-01Reviews in Mineralogy and Geochemistry

Research Article| January 01, 2006 Analysis of Disordered Materials Using Total Scattering and the Atomic Pair Distribution Function Thomas Proffen Thomas Proffen Lujan Neutron Scattering Center Los Alamos National Laboratory Los Alamos, New Mexico, 87545, U.S.A. LA-UR 06-0622, e-mail: tproffen@lanl.gov Search for oth…

High-pressure geophysics and materialsNuclear Physics and ApplicationsX-ray Diffraction in Crystallography

X-Ray Tomography Measurements of the Moisture Distribution in Multilayered Clothing Systems

Markus Weder、P. A. Brühwiler、Andres Laib2006-01-01Textile Research Journal

X-ray-tomography was used to investigate the moisture distribution of multilayered textiles under praxis conditions. It was possible to follow the dynamics of the moisture transport without disturbing an ensemble during measurement, and to make quantitative statements concerning the localization of the moisture, both…

Mechanical Behavior of CompositesTextile materials and evaluationsMaterial Properties and Processing

A series of complexes of the phosphorus-based TTF ligand o-P2 with the metal ions FeII, CoII, NiII, PdII, PtII, and AgI

C.E. Uzelmeier、B.W. Smucker、Eric W. Reinheimer 等 7 位作者2006-01-01Dalton Transactions

Reactions of 3,4-dimethyl-3',4'-bis(diphenylphosphino)tetrathiafulvalene, o-P2, with [BF(4)](-) salts of Fe(ii), Co(ii), Ni(II), Pd(II), and Pt(II) yield complexes of general formula [M(o-P2)(2)][BF(4)](2). Similar reactions between o-P2 and AgSbF(6) or AgPF(6) produced the salts [Ag(o-P2)(2)][X] where X = [SbF(6)](-)…

Magnetism in coordination complexesOrganic and Molecular Conductors ResearchOrganometallic Compounds Synthesis and Characterization

Synthesis and self-assembly of dendritic-helical block copolypeptides

Kyoung Taek Kim、Mitchell A. Winnik、Ian Manners2006-01-01Soft Matter

Dendritic-helical diblock copolypeptides, dendritic poly(-lysine)--poly(γ-benzyl--glutamate) (PBLG-Lys) were synthesized up to 4th generation of dendritic poly(-lysine). PBLG was synthesized by conventional ring-opening polymerization of γ-benzyl--glutamate--carboxyanhydride with heptyl amine as an initiator. The -ter…

Chemical Synthesis and AnalysisSupramolecular Self-Assembly in MaterialsDendrimers and Hyperbranched Polymers