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Parametrization of analytic interatomic potential functions using neural networks

M. Malshe、R. Narulkar、Lionel M. Raff 等 6 位作者2008-07-28The Journal of Chemical Physics

A generalized method that permits the parameters of an arbitrary empirical potential to be efficiently and accurately fitted to a database is presented. The method permits the values of a subset of the potential parameters to be considered as general functions of the internal coordinates that define the instantaneous…

Advanced Chemical Physics StudiesSpectroscopy and Quantum Chemical StudiesMachine Learning in Materials Science

Unusual transport characteristics of nitrogen-doped single-walled carbon nanotubes

Yo‐Sep Min、Eun Ju Bae、Un Jeong Kim 等 7 位作者2008-07-28Applied Physics Letters

Electrical transport characteristics of nitrogen-doped single-walled carbon nanotubes (N-SWCNTs), in which the nitrogen dopant is believed to form a pyridinelike bonding configuration, are studied with the field effect transistor operations. Contrary to the expectation that the nitrogen atoms may induce a n-type dopin…

Carbon Nanotubes in CompositesGraphene research and applicationsChemical and Physical Properties of Materials

Field‐Driven Surface Segregation of Biofunctional Species on Electrospun PMMA/PEO Microfibers

Xiaoyu Sun、Larrisha R. Nobles、Hans G. Börner 等 4 位作者2008-07-28Macromolecular Rapid Communications

Abstract The need to biofunctionalize polymer surfaces for targeted bio‐related applications continues to grow, and efforts designed to meet this need rely heavily on surface grafting or polymerization. In this study, we provide a viable alternative by demonstrating that the peptide segment of a polymer‐peptide conjug…

Surface Modification and SuperhydrophobicityElectrospun Nanofibers in Biomedical ApplicationsPolymer Surface Interaction Studies

Synthesis and characterization of sol–gel silica films doped with size-selected gold nanoparticles

Maria Cristina Ferrara、L. Mirenghi、Anna Mevoli 等 4 位作者2008-07-28Nanotechnology

Homogeneous nanocomposite silica films uniformly doped with size-selected gold nanoparticles (AuNPs) have been prepared by a combined use of colloidal chemistry and the sol-gel process. For this purpose, stable thiol-functionalized AuNPs (DDT-AuNPs) were first synthesized by a two-phase aqueous/organic system and, sub…

Gold and Silver Nanoparticles Synthesis and ApplicationsCatalytic Processes in Materials ScienceNanocluster Synthesis and Applications

Measurement and validation of PbS nanocrystal energy levels

D. M. N. M. Dissanayake、Thierry Lutz、Richard J. Curry 等 4 位作者2008-07-28Applied Physics Letters

Cyclic voltammetry was used to measure PbS nanocrystal (PbS-NC) energy levels. Accuracy of these measurements was justified by electron transfer experiments, with well known fullerene derivatives, which included photoluminescence quenching experiments and current density-voltage measurements of hybrid photovoltaic dev…

Quantum Dots Synthesis And PropertiesChalcogenide Semiconductor Thin FilmsCopper-based nanomaterials and applications

Novel zein‐based electrospun fibers with the water stability and strength necessary for various applications

Weijie Xu、David Karst、Wen Yang 等 4 位作者2008-07-28Polymer International

Abstract BACKGROUND: Some of the problems with electrospun zein fiber are that it has very low tenacities in the dry and wet states and that mats of the fiber become films when immersed in water. The fibers are therefore unusable for various applications despite their good biocompatibility and biodegradability. This r…

Advanced Sensor and Energy Harvesting MaterialsElectrospun Nanofibers in Biomedical ApplicationsSilk-based biomaterials and applications

On the difficulties in characterizing ZnO nanowires

E. Schlenker、A. Bakin、Thomas Weimann 等 8 位作者2008-07-28Nanotechnology

The electrical properties of single ZnO nanowires grown by vapor phase transport were investigated. While some samples were contacted by Ti/Au electrodes, another set of samples was investigated using a manipulator tip in a low energy electron point-source microscope. The deduced resistivities range from 1 to 10(3) Ωc…

ZnO doping and propertiesGas Sensing Nanomaterials and SensorsElectronic and Structural Properties of Oxides

Incoherent structural relaxation of fivefold twinned nanowires

Xin Fu、Jun Jiang、Wenzheng Zhang 等 4 位作者2008-07-28Applied Physics Letters

Boron carbide nanowires with a fivefold twinned structure have been shown to have regular spaced microtwin lamellas localized in one of the crystalline segments. This defect structure is interpreted as incoherent structural relaxation to relieve the angular excess. A structural model, in terms of a disclination core s…

Graphene research and applicationsBoron and Carbon Nanomaterials ResearchMXene and MAX Phase Materials

Ba4Cr2US9: The First Chalcogenide Analogue of the Perovskite‐related (A3A′BO6)m(A3B3O9)n Family

Jiyong Yao、James A. Ibers2008-07-28Zeitschrift für anorganische und allgemeine Chemie

Abstract The compound Ba 4 Cr 2 US 9 , which crystallizes in space group P 321, consists of one‐dimensional $^{1}_{\infty}\rm [Cr_{2}US_{9}^{2-}]$ chains separated by Ba 2+ cations. Each one‐dimensional chain comprises face‐sharing CrS 6 octahedra and US 6 trigonal prisms in the sequence oct oct tp oct oct tp with the…

Crystal Structures and PropertiesAdvanced Condensed Matter PhysicsInorganic Chemistry and Materials

Chiroptical Switching Based on Photoinduced Proton Transfer between Homopolymers Bearing Side‐Chain Spiropyran and Azopyridine Moieties

Luigi Angiolini、Tiziana Benelli、Loris Giorgini 等 4 位作者2008-07-28Macromolecular Chemistry and Physics

Abstract A novel optically‐active polymeric methacrylate, bearing the ( S )‐3‐hydroxy pyrrolidinyl group linked through the nitrogen atom to an azopyridine chromophore, was synthesized and investigated in combination with a polymeric methacrylate incorporating the photoisomerizable spiropyran chromophore in the side‐c…

Supramolecular Chemistry and ComplexesPhotochromic and Fluorescence ChemistryPhotoreceptor and optogenetics research

Tunable split-ring resonator for metamaterials using photocapacitance of semi-insulating GaAs

K. A. Boulais、D. W. Rule、Stephanie Simmons 等 7 位作者2008-07-28Applied Physics Letters

We report a method for tuning a split-ring resonator (SRR) using infrared light. The SRR unit cells are commonly used in arrays to form a metamaterial that exhibits an effective negative permeability and are often used in negative-refractive-index materials. The region of negative permeability is generally limited to…

Antenna Design and AnalysisMetamaterials and Metasurfaces ApplicationsAdvanced Antenna and Metasurface Technologies

Highly Selective Fluorescence Detection for Mercury (II) Ions in Aqueous Solution Using Water Soluble Conjugated Polyelectrolytes

Haiyan Lu、Yanli Tang、Wei Xu 等 6 位作者2008-07-28Macromolecular Rapid Communications

Abstract A highly selective assay method has been developed to detect mercury (II) (Hg 2+ ) ions using cationic conjugated polymer (CCP). The transduction mechanism is based on a Hg 2+ promoted reaction. In the absence of Hg 2+ ions, the CCP can form the complex with an anionic 1,3‐dithiole‐2‐thione derivative through…

Molecular Sensors and Ion DetectionConducting polymers and applicationsLuminescence and Fluorescent Materials

Physico-chemical characterisation and tensile mechanical properties of Agave americana L. fibres

Asma El Oudiani、Yassine Chaabouni、Slah Msahli 等 4 位作者2008-07-28Journal of the Textile Institute

In this paper, the physico-chemical and mechanical properties of Agave americana L. fibre are studied to explore the possibilities of using this fibre in textile industry. Three different processings for extracting fibres from the leaf of Agave americana L. plant were investigated: (i) raw fibres manually extracted, (…

Natural Fiber Reinforced CompositesAdvanced Cellulose Research StudiesLignin and Wood Chemistry

A higher-order Boussinesq equation in locally non-linear theory of one-dimensional non-local elasticity

N. Duruk、A. Erkip、H.A. Erbay2008-07-28IMA Journal of Applied Mathematics

In one space dimension, a non-local elastic model is based on a single integral law, giving the stress when the strain is known at all spatial points. In this study, we first derive a higher-order Boussinesq equation using locally non-linear theory of 1D non-local elasticity and then we are able to show that under cer…

Numerical methods in engineeringElasticity and Material ModelingNonlocal and gradient elasticity in micro/nano structures

Cobalt nanowires prepared by heterogeneous nucleation in propanediol and their catalytic properties

Qiying Liu、Xiaohui Guo、Junli Chen 等 6 位作者2008-07-28Nanotechnology

Co nanowires with a diameter of 10 nm and a length up to 1000 nm were synthesized by the chemical reduction of cobalt acetate in propanediol using Ru as the heterogeneous agent and stearic acid as the surfactant. The morphology of the Co nanomaterials depended strongly on the concentrations of stearic acid and sodium…

Catalytic Processes in Materials ScienceCatalysts for Methane Reformingnanoparticles nucleation surface interactions

Effect of Heavy‐Atom (Br) at the Phenyl Rings of Schiff‐Base Ligands on the NIR Luminescence of their Bimetallic Zn‐Nd Complexes

Weiyu Bi、Xingqiang Lü、Wen‐Li Chai 等 7 位作者2008-07-28Zeitschrift für anorganische und allgemeine Chemie

Abstract Two heterobimetallic Zn‐Nd phenylene‐bridged Schiff‐base ligands complexes [ZnNd L 1 (Py)(NO 3 ) 3 ] ( 1 ) and [Zn L 2 Nd(Py)(NO 3 ) 3 ]·MeCN ( 2 ) (Py = pyridine, H 2 L 1 = N,N′ ‐bis‐ (3‐methoxy‐salicylidene)phenylene‐1,2‐diamine, H 2 L 2 = N,N′ ‐bis‐5‐bromo‐3‐methoxy‐salicylidene)phenylene‐1,2‐diamine) were…

Metal complexes synthesis and propertiesMagnetism in coordination complexesLanthanide and Transition Metal Complexes

Hydrothermal synthesis of xonotlite from carbide slag

Jianxin Cao、Fei Liu、Qian Lin 等 4 位作者2008-07-28Progress in Natural Science Materials International

Carbide slag was used as the calcareous materials for the first time to prepare xonotlite via dynamic hydrothermal synthesis. The effects of influential factors including different calcination temperatures, pretreatment methods of the carbide slag and process parameters of hydrothermal synthesis on the microstructure…

Advanced ceramic materials synthesisZeolite Catalysis and SynthesisRecycling and utilization of industrial and municipal waste in materials production

Photovoltaic cells fabricated by electrophoretic deposition of CdSe nanocrystals

Nathanael J. Smith、Kevin Emmett、Sandra J. Rosenthal2008-07-28Applied Physics Letters

Electrophoretic deposition was used to deposit CdSe nanocrystals on TiO2 for use in photovoltaic cells. The deposition current underwent a simple exponential decay, consistent with the current being comprised of charge transfer from charged nanocrystals to the electrodes. Rutherford backscattering spectroscopy showed…

TiO2 Photocatalysis and Solar CellsQuantum Dots Synthesis And PropertiesChalcogenide Semiconductor Thin Films

Enhanced thermoelectric property originating from additional carrier pocket in skutterudite compounds

Weishu Liu、Li‐Dong Zhao、Bo‐Ping Zhang 等 5 位作者2008-07-28Applied Physics Letters

The effect of additional carrier pocket (ACP) on the thermoelectric property is investigated based on the multiband model, indicating that an ACP indeed enhances the power factor, and hence the thermoelectric figure of merit. The established model can be used to well explain the experimental observations in skutterudi…

Advanced Thermoelectric Materials and DevicesRare-earth and actinide compoundsSemiconductor materials and interfaces

Polyamide 6 Filled with Melamine Cyanurate and Layered Silicates: Evaluation of Flame Retardancy and Physical Properties

P. Kiliaris、C. D. Papaspyrides、Rudolf Pfaendner2008-07-28Macromolecular Materials and Engineering

Abstract The efficiency of melamine cyanurate and a clay filler for improving the flame retardancy and other physical properties of polyamide 6 was examined. Partially intercalated‐exfoliated morphologies were obtained. Nanocomposites suffered from polymer degradation during compounding, while the molecular weight was…

Polymer Nanocomposites and PropertiesFlame retardant materials and propertiesSilicone and Siloxane Chemistry