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Three-dimensional Monte Carlo simulations of the dynamics of macromolecular particles in solutions flowing in mesopores

Ali Atwi、Antoine Khater、Abbas Hijazi2010-07-01Open Chemistry

Abstract Numerical simulations are developed to calculate the dynamic equilibrium probability distribution functions (PDF) for macromolecular rod-like particles suspended in a fluid under hydrodynamic flow inside mesopores. The simulations take into account the effects of Brownian and hydrodynamic forces acting on the…

Material Dynamics and PropertiesTheoretical and Computational PhysicsNanopore and Nanochannel Transport Studies

Analysis of Oxygen Vacancy Trapping at [001] Symmetric Tilt Grain Boundaries in Barium Titanate by Atomistic Simulations

Takashi Oyama、Nobuyuki Wada、Hiroshi Takagi2010-07-01Key engineering materials

The role of grain boundaries (GBs) in the diffusion of oxygen vacancies (VO••s) in barium titanate (BaTiO3) and its mechanism were investigated using atomistic simulation techniques. It was found that GBs trapped VO••s at specific sites in the course of the diffusion, and the excess energy reflecting structural distor…

Ferroelectric and Piezoelectric MaterialsSemiconductor materials and devicesElectronic and Structural Properties of Oxides

Detection of nano-particles by dynamic dislocation-defect analysis

Shig Saimoto2010-07-01Journal of Physics Conference Series

Dynamic dislocation-defect analysis is derived from precise determination of the activation volume ν and distance d . Upon precipitation of nano-particles of Al 6 Fe in nominally pure aluminum, the Haasen plots can reveal their existence and a new activation distance plot can determine their magnitudes for specific ob…

Microstructure and mechanical propertiesAluminum Alloy Microstructure PropertiesIon-surface interactions and analysis

Yttria stabilized zirconia solid electrolyte surface modification with ZrO2, Y2O3, and ZrO2 + 9 mol % Y2O3 films

L. A. Dunyushkina、A. I. Vshivkova、А. А. Панкратов 等 5 位作者2010-07-01Russian Journal of Electrochemistry

The surface of ceramic electrolyte ZrO 2 + 9 mol % Y 2 O 3 , hereinafter referred to as YSZ (abbreviated yttria stabilized zirconia), was modified with 0.1 to 0.2 μm oxide films of ZrO 2 , Y 2 O 3 , and YSZ (same composition as substrate) by dip coating in alcohol solutions of the relevant salts and further annealing.…

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

High Strength and Toughness Al<sub>2</sub>O<sub>3</sub> Composite Materials for the Improvement of Ceramic Channel in SRL Hot Dipping System

Hyun Hwi Lee、Seung Ho Kim、Bhupendra Joshi 等 5 位作者2010-07-01Materials science forum

The ceramic channel is very important in SRL hot dipping system. High strength and fracture toughness of ceramic channel materials can improve the quality, productivity and economic feasibility of zinc plated steel. The purpose of this research was to find out the most suitable conditions of the ceramic channel that h…

Advanced ceramic materials synthesisMetal and Thin Film MechanicsAdvanced materials and composites

Metal-Containing Polyurethanes: An Overview

N. Senthilkumar、Mohammad Luqman2010-07-01Materials science forum

The combination of the concept of metallopolymers with urethane chemistry offers a versatile approach for the synthesis of new polyurethane materials. Polyurethanes are a distinct class of materials with tremendous industrial importance, and it is of interest to develop these materials with modified thermal and liquid…

Polymer composites and self-healingPorphyrin and Phthalocyanine ChemistryOxidative Organic Chemistry Reactions

Correcting the systematic error of the density functional theory calculation: the alternate combination approach of genetic algorithm and neural network

Wang Ting-Ting、李文龙、Chen Zhang-Hui 等 4 位作者2010-07-01Chinese Physics B

The alternate combinational approach of genetic algorithm and neural network (AGANN) has been presented to correct the systematic error of the density functional theory (DFT) calculation. It treats the DFT as a black box and models the error through external statistical information. As a demonstration, the AGANN metho…

Catalysis and Oxidation ReactionsMachine Learning in Materials ScienceChemical Thermodynamics and Molecular Structure

Thermodynamics of mixed-ligand complexation of gadolinium ethylenediaminetetraacetate with amino acids in aqueous solution

T. S. Krivonogikh、D. F. Pyreu、Е. В. Козловский2010-07-01Russian Journal of Coordination Chemistry

Mixed-ligand complexation of GdEdta− with glycinate, L-glutamate, DL-aspartate, iminodiacetate, and nitrilotriacetate anions in aqueous solutions at 298.15 K and the ionic strength I = 0.5 (KNO3) was studied. The thermodynamic parameters (logK, Δ r G, Δ r H, Δ r S) of these reactions were determined from calorimetric…

Analytical chemistry methods developmentRadioactive element chemistry and processingLanthanide and Transition Metal Complexes

The effect of osmium staining on lamellar spacing in thin polystyrene-polyisoprene diblock copolymer films

Lech Staniewicz、A.M. Donald、D J Stokes2010-07-01Journal of Physics Conference Series

Thin films of lamellar-structured polystyrene-block-polyisoprene were vapour stained with osmium tetroxide and compared using transmission imaging in an environmental scanning electron microscope to unstained films of the same polymer. Staining was found to swell the affected phase by a factor of 1.15 in-plane, compre…

Advancements in Photolithography TechniquesRheology and Fluid Dynamics StudiesBlock Copolymer Self-Assembly

The effect of different type of crosslinks on electrical properties in crosslinked polyethylene

Susanne Nilsson、Thomas Hjertberg、A. Smedberg2010-07-01OpenAlex

In this study LDPE has been crosslinked below and above Tmwith the use of different techniques. Two of the materials were crosslinked with dicumyl peroxide (DCP), and one material was crosslinked with silane crosslinking, where silane groups are converted to silanol that form crosslinks via a condensation reaction in…

Advanced Sensor and Energy Harvesting MaterialsHigh voltage insulation and dielectric phenomenaDielectric materials and actuators

Analysis of radiation environmental safety for China's Spallation Neutron Source (CSNS)

Qingbin Wang、Qingbiao Wu、Z. Ma 等 8 位作者2010-07-01Chinese Physics C

The China Spallation Neutron Source (CSNS) is going to be located in Dalang Town, Dongguan City in the Guangdong Province. In this paper we report the results of the parameters related with environment safety based on experiential calculations and Monte Carlo simulations. The main project of the accelerator is an unde…

Nuclear Physics and ApplicationsGraphite, nuclear technology, radiation studiesNuclear and radioactivity studies

Impedance spectroscopy of oxide ceramics with overall composition of Bi4V2 − x Me x O11 − δ

E. S. Buyanova、Yu. V. Emel’yanova、М. В. Морозова 等 5 位作者2010-07-01Russian Journal of Electrochemistry

The paper presents a generalization for some studies of conducting properties of ceramics based on solid solutions with the general composition of Bi4V2 − x Me x O11 − δ of the BIMEVOX family obtained using the impedance spectroscopy method. The regularities of the impedance spectra and typical complex plane plots are…

Advancements in Solid Oxide Fuel CellsGas Sensing Nanomaterials and SensorsElectronic and Structural Properties of Oxides

Preparation and characterization of paclitaxel delivery system based on semi-solid lipid nanoparticles coated with poly (ethylene glycol)

Lifang Wu、Lifang Wu、Cui Tang 等 5 位作者2010-07-01Die Pharmazie

The current formulation of paclitaxel causes significant side effects, so there is a need to develop a safer delivery system. In this study, novel semi-solid lipid nanoparticles (PEG-PE-SSLN) were prepared, and evaluated as delivery vehicles for paclitaxel. The PEG-PE-SSLN are approximately 213 nm in size with a zeta-…

Nanoparticle-Based Drug DeliveryCancer Treatment and PharmacologyFree Radicals and Antioxidants

DNA-binding spectra and cleavage studies on Ce(III) complex of 2-[(Trifluoroaceto)aceto]thinophene-piperidine ligands

Fangjun Huo、Caixia Yin、Yan‐Bo Wu 等 4 位作者2010-07-01Russian Journal of Inorganic Chemistry

A kind of complex of CeTTA4 · HP (TTA = 2-[(Trifluoroaceto)aceto]thinophene, HP = piperidine) has been synthesized and characterized, and its DNA-binding properties of CeTTA4 · HP using UV spectra, fluorescent spectra, thermal denaturation, viscometry, molecular modeling and CV (cyclic voltammetry). The results show t…

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

Ultrasonic Polymerization of N-Isopropylacrylamide below and above Critical Temperature

Hirotaka Yanagida、Erika Umeki、Yasutaka Tamura 等 7 位作者2010-07-01Japanese Journal of Applied Physics

Poly( N -isopropylacrylamide) is a well-known thermosensitive polymer exhibiting a phase transition at 32 °C. Here, ultrasonic polymerization of the monomer, N -isopropylacrylamide, in an aqueous solution is reported as a novel reaction. Ultrasound irradiation of an N -isopropylacrylamide aqueous solution for approxim…

Spectroscopy Techniques in Biomedical and Chemical ResearchUltrasound and Cavitation PhenomenaElectron Spin Resonance Studies

Residual stress relaxation in shot peened high strength low alloy steel and its implications for hydrogen assisted cracking

A. Turnbull、Sheng‐Qi Zhou2010-07-01Materials Science and Technology

The relaxation of compressive residual stress in shot peened and laser peened 300M high strength low alloy steel in response to applied loads has been investigated and for the shot peened specimens the implication for resistance to hydrogen assisted cracking assessed. The near surface residual stress was measured pred…

Metal and Thin Film MechanicsHydrogen embrittlement and corrosion behaviors in metalsSurface Treatment and Residual Stress

Synthesis, crystal and electronic structures, and thermodynamic characteristics of BaCe1 − x In x O3 − x/2 solid solutions

Т. И. Чупахина、Н. И. Мацкевич、Г. В. Базуев 等 7 位作者2010-07-01Russian Journal of Inorganic Chemistry

New perovskite oxide phases BaCe1 − x In x O3 − x/2 (x = 0.1–0.8) (space group Pbnm) have been synthesized. The unit cell volume of the resulting solid solutions monotonically decreases with an increase in the degree of substitution of indium for cerium due to the contraction of octahedra in perovskite blocks. The the…

Advancements in Solid Oxide Fuel CellsMagnetic and transport properties of perovskites and related materialsElectronic and Structural Properties of Oxides

Effect of Processing Condition on the Microstructure and Mechanical Properties of Ti<sub>3</sub>SiC<sub>2</sub>/SiC Composites

Hong Yin、Lin Lin Lu2010-07-01Materials science forum

Ti3SiC2/SiC composites were fabricated by reactive hot pressing method. Effect of processing condition on the microstructure and mechanical properties of the composites were investigated. The results showed that: (1) Hot-pressing temperature influenced the phase constituent of Ti3SiC2/SiC composites. The flexural stre…

Aluminum Alloys Composites PropertiesMXene and MAX Phase MaterialsAdvanced materials and composites