Sharif Digital Repository

Multi-component photocatalysts based on apatite-coated Ag/AgBr/TiO(2) were prepared by the deposition method. The effects of various kinds of apatites, with hydroxyl and fluoro substituents, on photocatalytic activity were investigated. The antibacterial processes in the dark, and under visible light, on two types of bacteria indicate that the multi-composites can inhibit the growth of bacteria by two different mechanisms. TEM images and optical microscopic data demonstrate that by attaching the nanosize catalyst to the outer membrane of the cell, the bacteria could not derive nourishment from surrounding media, i.e. this component acts as bacteria-static. The mechanism for deactivation of... 

Solute-solvent and solvent-solvent interactions were investigated for binary mixtures of an ionic liquid (IL) 2-hydroxy ethylammonium formate as with methanol, ethylene glycol and glycerol. The physicochemical properties of the solvent mixtures at 25 °C, over the whole range of mole fractions, were determined using solvatochromic probes. High normal polarity ( ENT ) in the alcohol-rich region confirms solute-solvent interactions in this medium. Dipolarity/polarizability (π ∗) show a different trend to ENT with a positive deviation from ideal behavior in IL-glycerol mixtures. However, these deviations for other solvent mixtures are insignificant. Contrary to what is observed for ENT and π ∗,... 

Cu/SiC nanocomposite powders with homogeneously distributed nanosize SiC particles were produced by high energy mechanical milling (MM). Scanning electron microscopy, transmission electron microscopy, X-ray diffraction, and micro-hardness and density measurements were performed to understand the effects of microstructure and hardness on compaction behavior during MM. The effects of SiC nanoparticle content and mechanical milling time on apparent density (AD) and tap density (TD) of the nanocomposite powders were systematically investigated. The Hausner ratio (HR), defined as TD to AD, were estimated to evaluate friction between the particles. Increasing MM duration and SiC content resulted... 

Various ionic liquids (ILs) and their mixtures were coated on the Pt/Al2O3 catalyst and the resulting IL-coated catalysts were used in the synchronous hydrogenation of cyclohexene and acetone. The rate constant (k) and selectivity (S) toward CO hydrogenation were determined for several catalysts in various solvents. The solvatochromic parameters (ETN, normalized polarity parameter; π*, dipolarity-polarizability; β, hydrogen-bond acceptor basicity; α, hydrogen-bond donor acidity) were determined for the used ILs and solvents and the obtained selectivities were modeled based on the solvatochromic parameters of the IL layer and bulk solvent while using the Multiparameter Linear Regression (MLR)... 

Zeolite-based Ag/AgBr and Ag/AgBr/TiO2 photocatalysts were prepared by sol–gel and deposition methods and were characterized. Their photocatalytic activities were evaluated by inactivation of Escherichia (E.) coli and the photodegradation of Acid Blue 92 and potassium permanganate. The composites containing Ag/AgBr showed the antibacterial activity in the dark by releasing Ag+ ions into the medium. The results for inactivation of E. coli indicated that Ag/AgBr/TiO2 modified photocatalyst had better antibacterial activity than Ag/AgBr/zeolite, while zeolite and TiO2/zeolite did not show any antibacterial activity under visible light and dark conditions. Photodecolarization rate was affected... 

A combined experimental and computational study was carried out on the gas phase pyrolysis reaction of diallylsulfoxide. Allylalcohol and Thioacrolein were detected as the major products during a unimolecular reaction. Experimental kinetic studies were carried out via a static system over the pressure of 21-55 torr and temperature of 435.2-475.1 K. Based on the experiments, the reaction is homogeneous and proceeds through a zwitterionic intermediate. Computational studies at the DFT (B3LYP) and QCISD(T) levels with 6-311++G(d,p) basis set indicated a two-step concerted pathway as the possible route. Comparison between the experimental and theoretical activation parameters for the most... 

Structural and intermolecular interactions of solvatochromic probes 4-nitroaniline, 4-nitroanisole, and Reichardt’s dye were investigated in the binary mixtures of 2-hydroxy ethylammonium formate as an ionic liquid with N,N-dimethyl formamide, dimethyl amine, and dimethyl sulfoxide. Solvatochromic parameters (ETN, normalized polarity parameter; π*, dipolarity/polarizability; β, hydrogen-bond acceptor basicity; α, hydrogen -bond donor acidity) were determined in ionic liquid mixtures at 25 °C using UV−vis spectroscopy. ETN parameters obtained from absorbance of Reichardt’s dye within various mixtures of ionic liquid were observed to be higher than predicted values from ideal additive... 

The reaction kinetics of 2-bromo-5-nitro thiophene with piperidine was studied in a solvent with a mixture of propan-2-ol with methanol and n-hexane at 25°C. The measured rate coefficients of the reaction demonstrated dramatic variations in propan-2-ol–n-hexane mixtures and mild variations in propan-2-ol–methanol system. The second-order rate coefficients of the reaction, kA, decreased sharply with n-hexane content. The multiparameter correlation of log kA versus molecular-microscopic solvent parameters shows interesting results in these solutions. Linear free energy relationship investigations confirm that polarity has a major effect on the reaction rate and hydrogen bond ability of the... 

We introduce a 'high probability' framework for repeated games with incomplete information. In our non-equilibrium setting, players aim to guarantee a certain payoff with high probability, rather than in expected value. We provide a high probability counterpart of the classical result of Mertens and Zamir for the zero-sum repeated games. Any payoff that can be guaranteed with high probability can be guaranteed in expectation, but the reverse is not true. Hence, unlike the average payoff case where the payoff guaranteed by each player is the negative of the payoff by the other player, the two guaranteed payoffs would differ in the high probability framework. One motivation for this framework... 

In this study, SiC/Ti–Cu nanocomposite was fabricated by mechanical alloying and sintering process. Effects of SiC nano-reinforcement on phase transformation, microstructure and tribological and antibacterial properties Ti–Cu intermetallic alloy were studied. The microstructure of the powders and sintered materials was investigated using X-ray diffraction, and scanning/transmission electron microscopy. The results exhibited the formation of major TiCu and TiCu 4 , and minor Ti 2 Cu and Ti 2 Cu 3 nanocrystalline phases in the sintered Ti–Cu and SiC/Ti–Cu samples. With the addition of the nanoparticles, the amount of TiCu 4 phase increased. Reinforcing Ti–Cu intermetallic alloy by SiC... 

The demands for high-performance biomaterials are driving the development of new metallic alloys with improved mechanical and biological responses. In this study, a nanocrystalline Ti-Cu intermetallic alloy was prepared by a powder metallurgy route, and its application as an orthopedic material was evaluated by the microstructural, mechanical, corrosion, antibacterial, cytotoxicity and osseointegration examinations. Microstructural characterization revealed the formation of TiCu and Ti2Cu3 as major phases with 23 nm grain size in the structure of the alloy. The synthesized alloy exhibited ultra-high hardness of 10 GPa, acceptable toughness of 8.14 MPam1/2, a ∼98 % anti-bacterial rate against... 

Effects of SiC nanoparticles addition on synthesis and antibacterial properties of TiCu nanocrystalline powder prepared through high energy mechanical milling were studied. The results showed that the synthesis of TiCu powder in the presence of the nanoparticles was accelerated and after mechanical alloying for 20 h, a TiCu/SiC nanocrystalline powder with the crystallite size <5 nm, and 3.3% lattice micro-strain obtained. Further milling resulted in fully amorphous TiCu intermetallic alloy with more uniform distribution of SiC nanoparticles. The antibacterial activity of the synthesized powders was investigated by disk diffusion test. The TiCu/SiC nanocomposites showed enhanced antibacterial... 

This study is an attempt to investigate and analyze uncertainty through the Glue method in parts of Tabriz, Iran, using the SWMM urban flood model. In order to quantify the uncertainty, the initial range of input parameters including curve number, impenetrability percentage, penetrability level’s coarseness coefficient, and impenetrability level’s coarseness coefficient are defined and the GLUE algorithm is used to conduct primary sampling operation from parametric space using Latin hypercube sampling method. Considering the simulation results and the observed values of synchronized events, about %20 of the total outputs and generated parameters series have been excluded as acceptable... 

Functionalized magnetic core–zeolitic shell nanocomposites were prepared via hydrothermal and precipitation methods. The products were characterized by vibrating sample magnetometer, X-ray powder diffraction, Fourier transform infrared spectroscopy, nitrogen adsorption–desorption isotherms, and transmission electron microscopy analysis. The growth of mordenite nanocrystals on the outer surface of silica-coated magnetic nanoparticles at the presence of organic templates was well approved. The removal performance and the selectivity of mixed metal ions (Pb2+ and Cd2+) in aqueous solution were investigated via the sorption process. The batch method was employed to study the sorption kinetic,... 

Ab initio, DFT, Monte Carlo statistical mechanics and atom in molecule methods have been applied to investigate the hydrogen bonding effect of protic solvents, apart from the bulk properties, on the reaction of cyclopentadiene and vinyl acetate. The results show that methanol accelerates the rate of the reaction more than water. DFT calculations demonstrate that the interaction of the carbonyl group oxygen atom with solvent molecules in transition state is stronger and more effective than the ether-type oxygen atom. Also, when the solvent molecule is near the oxygen of the carbonyl group the rate of reaction is larger than when it is near the ether-type oxygen. In addition, methanol... 

A joint theoretical and experimental study of the kinetic and mechanism of the rearrangement of allyl p-tolyl ether was performed in order to study the kinetic and mechanism of the reaction. Experimental studies were performed in gas phase over a temperature range of 493.15–533.15 K. The experimental Arrhenius parameters of this reaction were measured to be Ea = 36.08 kcal mol−1, ΔS# = −7.88 cal mol−1 K−1, and Log A = 11.74, experimentally. Using GC for the mixture of the reaction with and without cyclohexene demonstrated that the reaction is clean without any radical intermediates. The experimental results show that the studied reaction is unimolecular and proceeds through a concerted... 

Selective oxidations of alkenes were investigated using molecular oxygen in aqueous solution under mild conditions. Colloidal gold nanoparticles are particularly versatile catalysts for oxidation reaction with exceptionally high efficiency and significant selectivity. Gold nanorods (Au NRs) exhibited a slightly enhanced activity compare to gold nanospheres  

A 0.15% C-1.2% Si-1.7% Mn steel was intercritically annealed at 780 °C for 5 min and then isothermally held at 400 °C for 4 min followed by oil quenching to room temperature and the annealed microstructure consist of 75% ferrite, 15% bainite and 10% retained austenite was produced. Samples of this steel with triple phase structure were tensile tested at temperature range of 25-450 °C. Stress-strain curves showed serration flow at temperature range of 120-400 °C and smooth flow at the other temperatures. All of the stress-strain curves showed discontinuous yielding at all testing temperatures. Both yield and ultimate tensile strength decreased with increasing temperature, but there exists a... 

We demonstrate theoretically by density functional non-equilibrium Green's function method that a much simplest two-terminal wire can exhibit switching, and we present a realistic theory of its behavior. We consider a C20-bowl molecular wire sandwiched between an Au (1 0 0) substrate and a monatomic Au scanning tunneling microscope (STM) tip. Lateral motion of the tip over the pentagon ring causes it to change from one conformation class to the other and to switch between a strongly and a weakly conducting state. Thus, surprisingly, despite their apparent simplicity, these Au/C20/Au nanowires are shown to be a convenient switch, the simplest two-terminal molecular switches to date....