Sharif Digital Repository

The noncovalent interactions between cytosine nucleobase with some biological anions such as F-, Cl-, CN-, NO3-, SO42 - and OH- and cytosine nucleosides (i.e., cytidine and deoxycytidine molecules) with F-, Cl-, CN- anions have been demonstrated by DFT study. The molecular geometries, energy properties, H-bonding patterns, dipole moments and charge distribution of these complexes were investigated with the B3LYP method in conjunction with the 6-311++G(d,p) basis set. It has been found that anions can interact with cytosine nucleobase forming hydrogen bonds. In general, these interactions occur via N-H, O-H and C-H substituents of cytosine, cytidine and deoxycytidine. The presence of anions... 

The coordination geometries, electronic features, absolute metal ion affinities, geometrical multiplicity and binding strength for the complexes formed by Mg2+, Ca2+, Zn2+ and Cu+ with cytidine and deoxycytidine have been determined theoretically employing the hybrid B3LYP exchange-correlation functional and using 6-311++G(d,p) orbital basis sets. Our study shows that the most stable coordination modes of cytosine nucleosides with these cations are rather similar. In the isolated state, the most stable form corresponds to a tridentate complex in which the cation interacts with three oxygen atoms: one from the carbonyl oxygen of cytosine moiety and two from the sugar unit (i.e., O5′ and O4′).... 

The synthesis of modified versions of deoxyribonucleic acid is an area that is receiving much attention. The replacement of the nitrogen atom on the nucleobases with boron atom has provided insight into deoxyribonucleic acid and ribonucleic acid stability, recognition, and replication at the atomic level. In the present research, we investigated a detailed density functional theory study of the structural, tautomeric, base-pairing ability, bond dissociation energy, and electronic properties of two boron analogues (i.e., boron substitutions at 4-position and 5-position of uracil) of uracil nucleobase. The effects of these modifications on theirs acid-base properties have been considered. Our... 

According to Arthur (2006, p. 200), “Through the use of literature, a language learning experience might become at the same time a source of immediate pleasure and satisfaction for the student. This possibility makes literature an appealing teaching device for ESL teachers”. However, numerous factors may contribute to the teachers’ lack of interest in using literary texts as a teaching tool. This study was an attempt to investigate Iranian EFL teachers’ attitude toward using literature in language classes and their perception toward the probable reasons of some teachers’ lack of interest in doing so. Altogether forty-four language teachers (19 females and 25 males, with a mean age of 26)... 

In this study, the inclusion of multi-walled carbon nanotubes as the second phase in the hydroxyapatite matrix, in order to improve the mechanical strength, has been performed via the sol-gel process. The stability of carbon nanotube sol with the changes of pH and dispersant values (sodium dodecyl sulfate) was evaluated by zeta potential analysis. The results indicated that synthesis of hydroxyapatite particles in the presence of the carbon nanotubes had the best result in homogenization of the carbon nanotube dispersion and faster crystallization of hydroxyapatite. The crystallization of hydroxyapatite phase was investigated with differential scanning calorimetry (DSC) and X-ray diffraction... 

The unwanted effects of diffraction and defocus aberration in three-dimensional integral imaging are taken into account by using the Fourier optics approach. The concepts of point spread function and optical transfer function widely in use for conventional two-dimensional imaging are generalized and applied to three-dimensional integral imaging systems. The effects of diffraction and defocus aberration are then studied and the performance of the conventional single lens imaging system is compared against that of the integral imaging  

High temperature shape memory NiTiHf thin films with varying hafnium contents up to 28.7 at.% were fabricated by DC magnetron sputtering using simultaneous sputter deposition from separate elemental targets. The required film composition was achieved by adjusting the power ratio to the targets. The as-deposited films were amorphous; a post deposition annealing was performed at 550 °C to crystallize the films. Two-micron thick films were characterized by energy dispersive spectroscopy in a scanning electron microscope, temperature controlled X-ray diffraction, differential scanning calorimetry, and atomic force microscopy. The results showed that above 10 at.% Hf additions the transformation... 

In recent years, subsidy payment has been made a main challenge for governments due to growth of population and energy price in global markets. Targeted subsidy plan has been implemented in Iran since last year, and this article discusses its effects on costs and revenues of Tehran Electricity Company as one of the major subdivisions of Iran's electricity industry. In the new system, structural changes have been made in electricity tariffs, so it is not possible to predict the future trends in electricity consumption only based on the past consumptions. In order to model the decision making structure in the recent conditions, a system dynamics method is applied. In addition to modeling the... 

Understanding the nature of interaction between metal nanoparticles and biomolecules such as amino acids is important in the development and design of biosensors. In this paper, binding of M3 clusters (M = Au, Ag and Cu) with neutral and anionic forms of histidine amino acid was studied using density functional theory (DFT-B3LYP). It was found that the interaction of histidine with M3 clusters is governed by two major bonding factors: (a) the anchoring N-M and O-M bonds and (b) the nonconventional N-H⋯M and O-H⋯M hydrogen bonds. The nature of these chemical bonds has been investigated based on quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analyses. In the next... 

The relative stabilities and noncovalent interactions of the six low-lying energy tautomers of cytosine nucleobase with some biological anions (such as F-, Cl-, and CN-) have been investigated in gas phase by density functional theory (DFT) method in conjunction with 6-311++G (d,p) atomic basis set. Furthermore, to systematically investigate all possible tautomerisms from cytosine induced by proton transfer, we describe a study of structural tautomer interconversion in the gas phase and in a continuum solvent using DFT calculation. We carried out geometrical optimizations with the integral equation formalism of polarizable continuum (IEF-PCM) model to account for the solvent effect, and the... 

Understanding the nature of the interaction between metal nanoparticles and biomolecules has been important in the development and design of sensors. In this paper, structural, electronic, and bonding properties of the neutral and anionic forms of glutathione tripeptide (GSH) complexes with a Au 3 cluster were studied using the DFT-B3LYP with 6-31+G**-LANL2DZ mixed basis set. Binding of glutathione with the gold cluster is governed by two different kinds of interactions: Auâ€"X (X = N, O, and S) anchoring bond and Au··•·•H-X nonconventional hydrogen bonding. The influence of the intramolecular hydrogen bonding of glutathione on the interaction of this peptide with the gold cluster has been... 

As digital technology has developed, relays have evolved from simple electro-mechanical devices into robust microprocessor-embedded intelligent electronic devices (IEDs). Distance protection, one of the most important and sophisticated forms of substation protection, quickly and selectively detects and clears phase faults in sub-transmission and transmission lines. The installation of a substation automation system (SAS) involves implementing control, monitoring, and protection logic by programming the IEDs and providing an appropriate communication network. IEC61850 has gradually satisfied the need for a standard communication protocol so that IEDs from different manufacturers can... 

The first asymmetric synthesis of α,β-disubstituted γ-phosphono sulfonates is reported. The key step is the Michael addition of a lithiated enantiopure sulfonate bearing an inexpensive chiral sugar auxiliary to α,β-unsaturated phosphonates in good diastereoselectivities. After chromatographic purification, the cleavage of the chiral sugar auxiliary proceeds without any epimerization or racemization to form the corresponding isopropyl sulfonate in very good overall yield (75%) and excellent diastereomeric and enantiomeric excess (de, ee ≥ 95%). © 2009 Elsevier Ltd. All rights reserved  

In this study, UV‐Vis-NIR photodetectors based on decorated ZnO nanofibers (NFs) with optimized coverage of Au nanoparticles (NPs) fabricated via combined simple electrospinning and sputtering techniques are introduced. The effect of different coverages of Au NPs resulted from different Au nominal layer thicknesses on the morphology and optical properties of the ZnO fibers are investigated through various characterization methods. It is discovered that 4 nm Au nominal thickness provides the highest UV on/off ratio (~460), responsivity (~332 A/W), detectivity (~2.93×10 11 Jones) as well as faster rise and decay times as compared to pure ZnO nanofibers. A broad spectral response from UV to NIR... 

Synthetic quantum Hall bilayer (SQHB), realized by optically driven monolayer graphene in the quantum Hall regime, provides a flexible platform for engineering quantum Hall phases as discussed in Ghazaryan et al. [Phys. Rev. Lett. 119, 247403 (2017)PRLTAO0031-900710.1103/PhysRevLett.119.247403]. The coherent driving which couples two Landau levels mimics an effective tunneling between synthetic layers. The tunneling strength, the effective Zeeman coupling, and two-body interaction matrix elements are tunable by varying the driving frequency and the driving strength. Using infinite density matrix renormalization group techniques combined with exact diagonalization, we show that the system... 

In this research, the effect of Ni, Pd and Ni-Pd catalysts have studied on morphology and structure of synthesized multi-wall carbon nanotubes (MWCNTs). Initially, thin films of Ni (with two thicknesses of 10 and 20 nm), Pd/Ni (5/10 nm) and Pd (10 nm) were deposited as catalysts on SiO 2 (60 nm)/Si(1 0 0) substrates, using dc magnetron sputtering technique. The deposited films were annealed at 900 °C in ammonia environment for 45 min, in order to obtain nano-structured catalyst on the surface. Using scanning electron microscopy (SEM), the average size of Ni nano-islands (synthesized by the 10 and 20 nm Ni films), Pd and Ni-Pd nano-islands were measured about 55, 110, 45 and 50 nm,... 

Mass transfer efficiency and catalytic reactivity are the two major hurdles for heterogeneous catalytic wet peroxide oxidation (CWPO) technologies. To address these issues, nanocomposite CuFeO2/Al2O3 was synthesized and assessed as a novel catalyst for enhanced adsorption and oxidation of anionic pollutants (catechol and reactive red 195 (RR195)) in waters. With a positive charge on the nanocomposite by introducing Al2O3, the adsorption of anionic pollutants was promoted. The surface complexation reaction on CuFeO2/Al2O3, which fits well to the Langmuir isotherm, has engined the mass transfer of pollutants to the nanocatalyst that demonstrated 96.46% and 99.75% removal of catechol and RR195... 

Correlations between electrical and thermal conduction in polymer composites are blurred due to the complex contribution of charge and heat carriers at the nanoscale junctions of filler particles. Conflicting reports on the lack or existence of thermal percolation in polymer composites have made it the subject of great controversy for decades. Here, we develop a generalized percolation framework that describes both electrical and thermal conductivity within a remarkably wide range of filler-to-matrix conductivity ratios (Y f / Y m), covering 20 orders of magnitude. Our unified theory provides a genuine classification of electrical conductivity with typical Y f / Y m ≥ 10 10 as... 

Kinetics of oxidation of MgO-C refractories was investigated by shrinking core modeling of the gas-solid reactions taking place during heating the porous materials to the high temperatures. Samples containing 4.5-17 wt pct graphite were isothermally oxidized at 1000-1350°C. Weight loss data was compared with predictions of the model. A mixed 2-stage mechanism comprised of pore diffusion plus boundary layer gas transfer was shown to generally control the oxidation rate. Pore diffusion was however more effective, especially at graphite contents lower than 10 wt pct under forced convection blowing of the air. Model calculations showed that effective gas diffusion coefficients were in the range... 

The most challenging requirement for depositing NiTi-based shape memory thin films is the control of film composition because a small deviation can strongly shift the transformation temperatures. This article presents a technique to control film composition via adjustment of the power supplied to the targets during simultaneous sputter deposition from separate Ni, Ti, and X (e.g., Hf) targets. After optimization of sputter parameters such as working gas pressure, target-substrate distance, and target power ratio, binary Ni100-x Tix thin films were fabricated and characterized by energy dispersive x-ray spectroscopy in a scanning electron microscope (to measure the film composition and...