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First principles calculation on the structure and electronic properties of BNNTs functionalized with isoniazid drug molecule

Nabanita Saikia、Swapan K. Pati、Ramesh C. Deka2012-05-12Applied Nanoscience

One-dimensional nanostructures such as nanowires and nanotubes are stimulating tremendous research interest due to their structural, electronic and magnetic properties. We perform first principles calculation using density functional theory on the structural, and electronics properties of BNNTs adsorbed with isoniazid…

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

Acetic Acid Adsorption on Anatase TiO2(101)

David C. Grinter、Marco Nicotra、G. Thornton2012-05-12The Journal of Physical Chemistry C

The adsorption and reactivity of acetic acid on anatase TiO 2 (101) has been investigated with scanning tunneling microscopy (STM). At low coverage, acetic acid is observed to have a characteristic appearance in STM consistent with a dissociative bidentate binding geometry. At room temperature acetic acid has a relati…

Catalytic Processes in Materials ScienceCopper-based nanomaterials and applicationsElectronic and Structural Properties of Oxides

Post-Implantation Alterations of Polypropylene in the Human

Gina Sternschuss、Donald R. Ostergard、Hiren Patel2012-05-12The Journal of Urology

PURPOSE: We reviewed the mechanisms by which polypropylene mesh changes after implantation in the human body. MATERIALS AND METHODS: The existing polymer and medical literature was reviewed regarding polypropylene, including its chemical characteristics, and compositional and physical properties, which undergo alterat…

Polymer crystallization and propertiesPolymer Nanocomposites and PropertiesPolymer Nanocomposite Synthesis and Irradiation

Spin coherence generation and detection in spherical nanocrystals

M. M. Glazov、D. S. Smirnov2012-05-12arXiv

Theoretical description of electron spin orientation and detection by short optical pulses is proposed for the ensembles of the singly charged semiconductor nanocrystals. The complex structure of the valence band in spherical nanocrystals is taken into account. We demonstrate that the direction of electron spin inject…

Mesoscale and Nanoscale PhysicsMaterials Science

Maximally localized Wannier functions: Theory and applications

Nicola Marzari、Arash A. Mostofi、Jonathan R. Yates 等 5 位作者2012-05-12arXiv

The electronic ground state of a periodic system is usually described in terms of extended Bloch orbitals, but an alternative representation in terms of localized "Wannier functions" was introduced by Gregory Wannier in 1937. The connection between the Bloch and Wannier representations is realized by families of trans…

Materials Science

Step Bunching In Conserved Systems: Scaling And Universality

Bogdan Ranguelov、Vesselin Tonchev、Chaouqi Misbah2012-05-12arXiv

We study the step bunching process in three different 1D step flow models and obtain scaling relations for the step bunches formed in the long times limit. The first one was introduced by S.Stoyanov [Jap. J.Appl. Phys. 29, (1990) L659] as the simplest 'realistic' model of step bunching due to drift of the adatoms. Her…

Materials Sciencenlin.AOnlin.PSphysics.comp-ph

Self-consistent supercell approach to alloys with local environment effects

Oleg E. Peil、Andrei V. Ruban、Börje Johansson2012-05-12arXiv

We present an efficient and accurate method for calculating electronic structure and related properties of random alloys with a proper treatment of local environment effects. The method is a generalization of the locally self-consistent Green's function (LSGF) technique for the exact muffin-tin orbital (EMTO) method.…

Materials Sciencephysics.comp-ph

Modeling of Deformation and Texture Development of Copper in a 120° ECAE Die

Roxane Arruffat Massion、L. S. Toth、Jean-Philippe Mathieu2012-05-12arXiv

A flow line function is proposed to describe the material deformation in ECAE for a 120\degree die. This new analytical approach is incorporated into a viscoplastic self-consistent polycrystal code to simulate the texture evolution in Route A of copper and compared to experimental textures as well as to those correspo…

Materials Science

Development and Characterization of Silver-Based Antimicrobial Ethylene–Vinyl Alcohol Copolymer (EVOH) Films for Food-Packaging Applications

Antonio Martínez‐Abad、José M. Lagarón、M.J. Ocio2012-05-12Journal of Agricultural and Food Chemistry

The use of silver as an antimicrobial in the food area has raised wide interest in recent years. In the present work, 0.001-10 wt % silver ions was satisfactorily incorporated into an ethylene-vinyl alcohol (EVOH) copolymer matrix by a solvent casting technique. The antibacterial efficacy of the composite was evaluate…

Nanoparticles: synthesis and applicationsNanocomposite Films for Food PackagingConducting polymers and applications

Crosslinking and composition influence the surface properties, mechanical stiffness and cell reactivity of collagen-based films

Chloe N. Grover、J.H. Gwynne、Nicholas Pugh 等 7 位作者2012-05-12Acta Biomaterialia

This study focuses on determining the effect of varying the composition and crosslinking of collagen-based films on their physical properties and interaction with myoblasts. Films composed of collagen or gelatin and crosslinked with a carbodiimide were assessed for their surface roughness and stiffness. These samples…

Bone Tissue Engineering MaterialsOrthopaedic implants and arthroplastyCollagen: Extraction and Characterization

Hysteresis in Single-Layer MoS 2 Field Effect Transistors

Dattatray J. Late、Bin Liu、H. S. S. Ramakrishna Matte 等 5 位作者2012-05-12ACS Nano

Field effect transistors using ultrathin molybdenum disulfide (MoS(2)) have recently been experimentally demonstrated, which show promising potential for advanced electronics. However, large variations like hysteresis, presumably due to extrinsic/environmental effects, are often observed in MoS(2) devices measured und…

2D Materials and ApplicationsNanowire Synthesis and ApplicationsFerroelectric and Negative Capacitance Devices

Dynamics of polymer translocation into a circular nanocontainer through a nanopore

Kehong Zhang、Kaifu Luo2012-05-11The Journal of Chemical Physics

Using Langevin dynamics simulations, we investigate the dynamics of polymer translocation into a circular nanocontainer through a nanopore under a driving force F. We observe that the translocation probability initially increases and then saturates with increasing F, independent of φ, which is the average density of t…

Carbon Nanotubes in CompositesFuel Cells and Related MaterialsNanopore and Nanochannel Transport Studies

Solution electrostatics beyond pH: a coarse grained approach to ion specific interactions between macromolecules

Anıl Kurut、Mikael Lund2012-05-11Faraday Discussions

Oblivious to ion specificity, pH has been a key parameter for macromolecular solutions for little more than a century. We here widen the concept by describing the ionization of macromolecules not only via pH, but also pX where X are other binding species. Using binding constants, measured by NMR, of chloride and thioc…

Protein Structure and DynamicsEnzyme Structure and FunctionSpectroscopy and Quantum Chemical Studies

Atmospheric corrosion in Mauritius

B.Y.R. Surnam、C.V. Oleti2012-05-11Corrosion Engineering Science and Technology The International Journal of Corrosion Processes and Corrosion Control

Carbon steel is commonly used in Mauritius, and information related to its atmospheric corrosion behaviour in the Mauritian atmosphere is not readily available. Hence, the present study was performed to obtain relevant data and to develop a model for predicting the atmospheric corrosion degradation of carbon steel in…

Corrosion Behavior and InhibitionInfrastructure Maintenance and MonitoringConcrete Corrosion and Durability

In Vitro Degradation and Drug-Release Properties of Water-Soluble Chitosan Cross-Linked Oxidized Sodium Alginate Core–Shell Microgels

Chen Chen、Mingzhu Liu、Shaoyu Lii 等 5 位作者2012-05-11Journal of Biomaterials Science Polymer Edition

Hydrogels based on sodium alginate (SA) have already been widely used in biomedical applications using Ca(2+) as a cross-linker; however, these hydrogels tend to disintegrate in electrolyte solutions. To solve this problem, we present a kind of oxidized sodium alginate (OSA) microgel using water-soluble chitosan (WSC)…

Nanoparticle-Based Drug DeliveryHydrogels: synthesis, properties, applicationsAdvanced Drug Delivery Systems

Studying the Effect of Site-Specific Hydrophobicity and Polarization on Hydrogen Bond Energy of Protein Using a Polarizable Method

Chang G. Ji、Xudong Xiao、John Z. H. Zhang2012-05-11Journal of Chemical Theory and Computation

Quantification of backbone hydrogen bond energies in protein folding has remained elusive despite extensive theoretical and experimental investigations over the past 70 years. This is due to difficulties in experimental mutagenesis study as well as the lack of quantitatively reliable methods in theoretical calculation…

Protein Structure and DynamicsMass Spectrometry Techniques and ApplicationsEnzyme Structure and Function

Substrate temperature influenced physical properties of silicon MOS devices with TiO 2 gate dielectric

M. Chandra Sekhar、Paturu Kondaiah、S. V. Jagadeesh Chandra 等 5 位作者2012-05-11Surface and Interface Analysis

DC reactive magnetron sputtering technique was employed for deposition of titanium dioxide (TiO 2 ) films. The films were formed on Corning glass and p‐Si (100) substrates by sputtering of titanium target in an oxygen partial pressure of 6×10 −2 Pa and at different substrate temperatures in the range 303 – 673 K. The…

ZnO doping and propertiesSemiconductor materials and devicesSemiconductor materials and interfaces

Enhanced Guided Bone Regeneration by Asymmetrically Porous PCL/Pluronic F127 Membrane and Ultrasound Stimulation

Se Heang Oh、Tae Ho Kim、So Young Chun 等 5 位作者2012-05-11Journal of Biomaterials Science Polymer Edition

Recently, we developed a novel method for fabricating a guided bone regeneration (GBR) membrane with an asymmetrical pore structure and hydrophilicity by an immersion precipitation method. Results from an animal study, in a cranial defect model in rats, indicated that the unique asymmetrically porous GBR membrane woul…

Bone Tissue Engineering MaterialsElectrospun Nanofibers in Biomedical ApplicationsPeriodontal Regeneration and Treatments

Effect of fatigue damage on static and dynamic tensile behaviour of electro‐discharge machined Ti‐6Al‐4V

Jesús Galán López、Patricia Verleysen、J. Degrieck2012-05-11Fatigue & Fracture of Engineering Materials & Structures

ABSTRACT The fatigue performance of electro‐discharge machined Ti‐6Al‐4V and, more specifically, the effect of cyclic damage on the static and dynamic tensile properties of the material have been investigated. In a first step, fatigue failure was studied. Afterwards, tensile tests were performed on specimens that had…

Advanced machining processes and optimizationAdvanced Machining and Optimization TechniquesHigh-Velocity Impact and Material Behavior

Taguchi orthogonal array design for the optimization of hydrogel nanoparticles for the intravenous delivery of small‐molecule drugs

Mehrdad Hamidi、Amir Azadi、Hajar Ashrafi 等 5 位作者2012-05-11Journal of Applied Polymer Science

Abstract In this study, a 16 runs Taguchi method was applied as an experimental design to establish the optimum conditions for hydrogel nanoparticle preparation. Five relevant factors, chitosan (CS) concentration, pentasodium tripolyphosphate (TPP) concentration, CS‐to‐TPP volume ratio, addition time of the TPP soluti…

Nanocomposite Films for Food PackagingAdvancements in Transdermal Drug DeliveryAdvanced Drug Delivery Systems