Sharif Digital Repository

Density functional theory (DFT) method and B3LYP/6-311++G(d,p) basis set were used to determine coordination geometries, binding strength, and metal ion affinity (MIA) for interaction of 2′-deoxythymidine (dT) with alkali metal cations including Li+, Na+, and K+. Calculations demonstrated that the interaction of dT with these cations is tri-coordinated η (O2, O4′, O5′). Among these cations, Li + cation exhibited the most tendency for interaction with dT. Cations via their interaction with dT can affect the N-glycosidic bond length, the values of pseudorotation of the sugar ring, the orientation of base unit with respect to sugar ring and the acidity of O5′H, O3′H, and N3H groups in 2′-dT... 

This study was designed to compare one-step, two-step and spent medium bioleaching of spent catalyst by adapted Aspergillus niger in batch cultures. Aspergillus niger, which was adapted to heavy metal ions, Ni, Mo, Fe, and W, was grown in medium containing up to 5% (w/v) of spent catalyst. The main lixiviant in bioleaching was gluconic acid, which was produced at all pulp densities in the one-step bioleaching process. Gluconic acid was also produced in the two-step bioleaching process when the spent catalyst was present at pulp densities greater than 1% (w/v). In the spent medium leaching, however, the primary agent was citric acid. The pulp density of the spent catalyst was varied, and this... 

A simple modified TiO2 nanotubes electrode was fabricated by electrodeposition of Pd, Pt and Au nanoparticles. The TiO2 nanotubes electrode was prepared using the anodizing method, followed by modifying Pd nanoparticles onto the tubes surface, offering a uniform conductive surface for electrodeposition of Pt and Au. The performance of the modified electrode was characterized by cyclic voltammetry and differential pulse voltammetry methods. The Au/Pt/Pd/TiO2 NTs modified electrode represented a high sensitivity towards individual detection of dopamine as well as simultaneous detection of dopamine and uric acid using 0.1 M phosphate buffer solution (pH 7.00) as the base solution. In both case,... 

In the present study, the roll bonding behaviour of Al-3003/Al-4043 and Al-3003/Zn sheets were compared. The bi-layer sheets were produced by a roll bonding process at different reductions in thickness and rolling temperatures. The joint strengths of the sheets were evaluated by peel and bend testing before and after supplemental annealing treatment. The peeled surfaces were examined using a scanning electron microscope. The results indicated that the Al-3003/Al-4043 sheets were bonded with higher joint strength and lower threshold reductions in thickness with respect to the Al-3003/Zn sheets. In contrast to the Al-3003/Zn sheets, significant improvement was observed in the joint strength of... 

Molecular dynamics simulations are carried out to investigate the manipulation of metallic clusters on stepped surfaces. Five surface forms are considered in the simulations. The system parts are made of pure transition metals and Sutton-Chen many-body potential is used as interatomic potential. The conditions which are subjected to change in the tests include: materials used for particles and substrate, and surface step conditions. In addition to qualitative observations, two criteria which represent the particle deformation and substrate abrasion are utilized as evaluation tools and are computed for each case. Simulation results show the effect of the aforementioned working conditions on... 

The thermal decomposition of manganese and cobalt-terephthalate Metal-Organic Framework precursors was utilized as a synthetic route for fabrication of Co3O4, Mn3O4 and Mn2O3 nanoparticles. The prepared metal oxide nanoparticles of Co3O4, Mn3O4 and Mn2O3 possess average size diameter of 40, 60 and 80 nm respectively. The findings demonstrate that spinel structure nanoparticles of Co3O4 and Mn3O4 exhibit efficient catalytic activity toward heterogeneous olefin epoxidation in the presence of tert-butyl hydroperoxide. In... 

Abstract The role of the work function and Fermi level is significant in the performance of the photo-electrochemical cells. We report that a correlation exists between work function and thickness of deposited thin film metals (e.g., Zn, Pb, Co, and Cu). The potential difference between a metal and a reference electrode is used as a rough approach for investigation of work function or the Fermi level. Metal thickness was calculated using faradic current during electrodeposition and further investigated by X-ray diffraction technique. The results show that when thickness decreases the potential also decreases (becomes positive) and the Fermi level of metals electrodeposited on the indium tin... 

In this research, solar cells sensitized with CdS and PbS Nanocrystalline metal sulfides, chemically grown by SILAR, were fabricated and characterized. PV experiments including I-V test in the presence of light and dark,Vocdecay, and Electrochemical impedance spectroscopy were performed on the Cells made through this method in the presence of light and dark and in the time period of 2, 3, 6 and 10 days. From these experiments, the changes in indicators including fill factor, efficiency, open-circuit voltage, short-circuit current, lifetime of electrons in nanostructured anode electrode, recombination resistance and capacitance of the anode electrode-electrolyte interface were observed. Also,... 

A new hydrazone-Schiff base (H2L) and it corresponding dioxomolybdenum(VI) complex were synthesized and characterized by spectroscopic methods and elemental analyses. The crystal structures of both ligand and its complex were determined by single-crystal X-ray diffraction. A new hydrazone Schiff base, (E)-N′-(3-ethoxy-2-hydroxybenzylidene)isonicotinohydrazide (H2L), has been prepared and characterized by elemental analyses, spectroscopic methods, and single-crystal X-ray diffraction. The corresponding dioxomolybdenum(VI) complex [Mo(O)2(L)(CH3OH)] was synthesized and characterized by spectroscopic methods and by single-crystal X-ray diffraction. The hydrazone ligand coordinates to Mo through... 

Density functional theory (DFT) calculations were performed at the B3LYP/6-311++G(d, p) level to determine coordination geometries, absolute metal ion affinities, and free energies for all possible complexation stable products formed by monovalent metal cations including Li+, Na+, K+ with the nucleoside 2'-Deoxyguanosine. All computations indicate that the metal ion affinity (MIA) decreases on going from Li+ to Na+ and K+ for 2'-Deoxyguanosine. For example, the affinities for the metal ions described above are 75.2, 57.3, 43.4 kcal/mol, respectively. Furthermore, the influence of metal cationization and O 6 protonation on the strength of the N-glycosidic bond, torsion angles and angle of... 

In the present study, the plastic deformation and dynamic strain ageing behavior of Al-6082 (Al-Mg-Si) alloy treated with elevated temperature equal channel angular pressing (ECAP) were investigated using upper bound analyses. Tensile tests were carried out over wide ranges of temperature and strain rate in order to evaluate the dynamic ageing conditions. ECAP processing was then experimentally performed at temperatures from room temperature up to 200 °C under various strain rates ranging between 10-4 s-1 and 10-1 s-1 . The upper bound analysis solutions and the experimental results are comparable. A theoretical dynamic ageing region was found to be in the temperature range of 90 °C to 260... 

The study of the surface free energy (SFE) of metal at nanoscale is far from perfection and the obtained results are approach dependent. Despite the extensive investigations, there is still a lack of a complete model for the surface energy of metallic nanoparticles which could be able to consider effects of the particle size and shape. Most studies emphasize the size dependence of the melting characteristics, rather than considering the lattice deformation and the surface energy of nanoclusters. This research aimed at computation of SFE of copper nanoclusters depending on temperature over a wide range of sizes, containing 147 to 10179 atoms. We employed molecular dynamics simulation by using... 

To find metal ion recognition by L (L = O2N2-donor naphthodiaza-crown macrocyclic ligand), the complexes [ML]2+ (M = Cd, Hg and Pb) were synthesized and characterized by IR, 1H, 13C NMR, and mass spectrometry, as well as elemental microanalysis. Hg(II) showed perceptible enhancement of the fluorescence of L in which ultra-low limit of detection for Hg(II) by L was determined as 1 nM in ethanol and DMSO. L reserved selectivity of Hg(II) in its binary mixtures with metal cations in solution. A 1 : 1 stoichiometry was found for the interaction of Hg(II) with L while Benesi–Hildebrand method was applied to calculate its complexation binding constant (K BH) employing fluorescence... 

In this study, we have theoretically investigated designing possibility of a seismometer using Fiber Bragg Grating (FBG) and Metal Bellows pairs attached on a mechanical system. This new seismometer can record earthquakes according to sensitivity of fiber optic to changes in physical parameters such as stress and strain. Firstly, in order to understand the quantity and quality of sensor performance, with a mathematically brief description, the effect of stress and strain on the FBG reflection spectrum is examined. FBG is an intrinsic sensing element which can be photoinscribed into a silica fiber. The basic principle of this operation commonly uses FBG based sensor system. The operation is... 

Welded sheets with different thicknesses are one of the interesting types of tailor-welded blanks (TWBs) that are widely used in metal-forming industries. In the present work, the formability behavior of different 1100-aluminum TWBs was studied. In this regard, the TWBs were made with different thickness ratios by using friction stir welding (FSW) at different welding rotational speeds (ω). The thickness ratios of 1.0, 1.3, and 1.7 were investigated where the thinner sheets had 1.5 mm thick for all conditions; i.e., the volume of welded material increased when the thickness ratio increased. Macrostructural observations, mechanical investigations, and sheet-forming limit tests were... 

A low-carbon steel sheet containing 0.05 C, 0.203 Mn, and 0.0229 Si (all in wt%) was rapidly annealed in a temperature range of 300 °C to 600 °C after severe plastic deformation by using constrained groove pressing (CGP) technique. Microstructure evolution was investigated by scanning electron and optical microscopes. Mechanical properties were evaluated by hardness measurements and shear punch test. The results showed a thermal stability up to 400 °C where recrystallization did not occur in the specimens even after 7200 s. This thermal stability is in agreement with previously reported results of conventional annealing of the same steel after CGP. However, annealing at 500 °C and 600 °C led... 

Periodic metallic structures are known to support resonant extraordinary optical transmission (EOT). When covered with graphene, these structures can be employed to effectively manipulate the light. In this paper, we propose an analytical circuit model for graphene-covered 1-D metallic gratings. By using the circuit theory, we demonstrate that 1-D periodic array of cut-through slits, which are covered by a continuous graphene sheet, exhibits tunable EOT resonance for TM polarization whose amplitude, unlike its spectral position, can be dynamically tuned by varying the Fermi level of graphene. In this fashion, it is shown that placing a perfect reflector at the bottom of the graphene-covered... 

The first report of anti-aggregation-based sensor arrays is presented. The strategy is based on the competitive interaction of citrate-capped gold nanoparticles (AuNPs) and heavy metal ions (i.e., Hg(II), Ag(I), Fe(III), and Pb(II)) with three aggregation reagents (i.e., cysteine, melamine, and arginine). In the presence of aggregation reagent, the color and UV–vis spectra of AuNPs are changed indicating the aggregation of AuNPs. Addition of the aggregation reagents which are firstly treated with the ions, causes AuNPs turn from the aggregation to the dispersion state. The anti-aggregation capability of ions towards various aggregation reagents is different because of distinct stability... 

We present a detailed calculation of the linear and nonlinear optical response of four types of monolayer two-dimensional (2D) transition-metal dichalcogenides (TMDCs), having the formula MX2 with M = Mo, W and X = S, Se. The calculations are based on 6-band tight-binding model of TMDCs, and then performing a semi-classical perturbation analysis of response functions. We numerically calculate the linear and nonlinear surface susceptibility tensors with ωΣ = ωr + ωs + ωt. Both non-degenerate and degenerate cases are studied for third-harmonic generation and nonlinear refractive index, respectively. Computational results obtained with no external fitting parameters are discussed regarding two...