Sharif Digital Repository

The land-sliding forces applied to buried pipelines depend on the ground condition, types of loading and pipelines features. This paper intends to numerically investigate the effect of ground condition on pipelines. The loading type and pipeline features are kept constant. The pipeline which is positioned at mid-length of the slope, is made of steel and intersects the slope at the angle of 90o. The slope material specifications are determined based on geotechnical reports andthe harmonic loading simulates a 7.5 magnitude earthquake. The descending trend of slope displacement in sandy clay, loose to medium sand, cemented sand and medium to hard clayare shown by numerical calculations. But,... 

Laser nanomanipulation by metallic nanoparticles, which are smaller than the diffraction limit, has become a great interest, especially in the manipulation of unstained biological samples. However, they are hard to image in bright-field microscopy, because of the diffraction limit. Thus, incorporation of a dark-field microscopy technique with optical tweezers would be an inevitable choice, enforcing the use of the backward scattering detection scheme. Here in this paper, we have taken into account the reflected light from the coverslip along with backscattered light from the trapped particle to validate and reveal some precautions of using this detection scheme, based on Mie-Debye... 

To date, the examination of surface energy and surface layer relaxation has been the subject of several experimental and simulation works, whereas evaluation of surface residual stresses and surface elastic constants has received very little attention. In addition to the fundamental importance of these properties in the understanding of such phenomena as crystal equilibrium shape, surface roughening and segregation, they are also crucial for use in the theoretical studies based on continuum theory of elastic material surfaces. This work focuses on developing a theoretical approach for the calculations of the surface residual stress and surface elastic constants for (100) planes of fcc... 

The land-sliding forces applied to buried pipelines depend on the ground condition, types of loading and pipelines features. This paper intends to numerically investigate the effect of ground condition on pipelines. The loading type and pipeline features are kept constant. The pipeline which is positioned at mid-length of the slope, is made of steel and intersects the slope at the angle of 90o. The slope material specifications are determined based on geotechnical reports andthe harmonic loading simulates a 7.5 magnitude earthquake. The descending trend of slope displacement in sandy clay, loose to medium sand, cemented sand and medium to hard clayare shown by numerical calculations. But,... 

In the present work we report the enhanced UV light photocatalytic performance of cadmium titanate photocatalyst by MoO 3 for Drug pollutant degradation. The nano photocatalyst sample was synthesized employing the Pechini-ultrasonic-hydrothermal route. Therefore, the nano photocatalyst were characterized by various analytical devices. The wide scan X-ray photoelectron spectral study confirmed the MoO 3 in the CdTiO 3 matrix. The crystallite size calculated with the Debye-Scherrer equation (55.4, 57.0, 61.2 and 63.1 nm for pure CdTiO 3 , MoCdTi-0, MoCdTi-1, and MoCdTi-2 nanocomposites, respectively). SEM micrographs revealed nanowire morphology indicated the crystalline nature of the sample.... 

In this research, fine-grained SnO2-based varistors with a simple microstructure and the mean grain size of 0.8 µm were obtained by the microwave sintering method. The breakdown electric field measured for these varistors was 12 kV/cm that is 3 times higher than the conventional-sintered varistors. The high nonlinear coefficient (60) and low leakage current density (9 µA/cm2) were achieved in fine-grained SnO2 varistors. The fine-grained SnO2 varistors appropriately clamped pulse current surges and the calculated value of the clamping voltage ratio of these varistors was 2. The excellent electrical properties and protective effect of fine-grained SnO2 varistors showed that these varistors... 

Multi-phase induction motors feature a high fault-tolerance capability that makes them suitable for safety critical applications. On the other hand, concentrated winding is more fault-tolerant than conventional distributed winding. Therefore, the general idea is to use concentrated winding on the six-phase induction motor to gain more fault-tolerance capacity. Using concentrated winding has several advantages over distributed one, but it has the disadvantage of higher distortion of air gap flux density, which affects the motor performance significantly. In this paper, some concentrated windings are studied analytically by using the winding function analysis, and the layout with better... 

The radiative heat transfer should be calculated very accurately in many combustion domains. This work uses the spectral-line based weighted-sum-of-gray-gases (SLW) model to calculate the radiation heat transfer in a model furnace representing a combustion field with high temperature gradient variations. The past researchers have commonly implemented the reference approach in the SLW model. However, the reference approach produces error because of enforcing a reference temperature to perform the non-gray radiation heat transfer calculations in non-isothermal domains. In this work, we implement a modified reference approach, which reduces such errors in non-gray gas calculations. We show that... 

The new water-soluble derivative of pyrazino[2,3-f][1,10] phenanthroline has been synthesized and characterized by conductivity measurement, elemental analysis, FT-IR, 1H NMR, 13C NMR spectroscopic studies, as well as single crystal x-ray crystallography. Theoretical calculations have been performed using the density functional theory (DFT) in order to confirm the structure and understand the electronic structure of the synthesized compound. The DNA binding properties of the compound were investigated by absorption spectroscopy, melting temperature and viscosity measurements. The intrinsic binding constant, Kb, was determined as 7.84 × 103 M−1 at 298 K. Thermodynamic parameters showed that... 

In this study, high harmonic generation from a multi-atomic nitrous oxide molecule was investigated. A comprehensive three-dimensional calculation of the molecular dynamics and electron trajectories through an accurate time-dependent density functional theory was conducted to efficiently explore a broad harmonic plateau. The effects of multi-electron and inner orbitals on the harmonic spectrum and generated coherent attosecond pulses were analyzed. The role of the valence electrons in controlling the process and extending the harmonic plateau was investigated. The main issue of producing a super-continuum harmonic spectrum via a frequency shift was considered. The time-frequency... 

In this study, adsorption of important pollutant cations on the surface of graphitic carbon nitride (g-C3N4) was investigated by density functional theory. The calculations indicated that N6 cavity surrounded by triazine units is the most probable adsorption site on this surface. The structural optimizations also predicted a planar surface for Cr3+, and Ni2+/g-C3N4 systems while the structure of the surface for other systems indicated a considerable distortion with strong dependency on the cation size. Also, g-C3N4 surface exhibited the high adsorption energies for Cr3+, As3+, and Sb3+ ions in the gas phase. However, formation energies of the metal-aquo complexes of these cations indicated... 

Capture of the discrete nature of crystalline solids for the purpose of the determination of their mechanical behavior with high precision is of interest. To achieve this objective, two fundamental contributing factors are on top of the list: (1) formulation in the mathematical framework of an appropriate higher order continuum theory rather than using classical treatment, and (2) incorporation of the true anisotropy of the media. The present work revisits Toupin–Mindlin first strain gradient theory for media with general anisotropy, and then specialize it to cubic crystals of hexoctahedral class. This formulation in addition to 3 classical material constants encountered in classical theory... 

The Flory-Huggins (FH) model has been one of the most used models in theoretical calculations which has been proved to be sensitive to values assigned as interaction parameters. In this work, a predictive equation is implemented to implicitly couple the concept of compressible regular solution theory of Ruzette and Mayes into the original FH model to obtain a new concertation-dependent interaction parameter equation. Then, the modified model (m-FH) is applied for construction of phase diagram of ternary solutions containing polymer/solvent/nonsolvent where experimental data for ternary systems were collected from the literature. In order to compare and analyze the model performance, the... 

In the present work, the effect of graphene oxide (GO) nanosheets on the antibacterial activity of CuO nanowire arrays under visible light irradiation is shown. A combined thermal oxidation/electrophoretic deposition technique was employed to prepare three-dimensional networks of graphene oxide nanosheets hybridized with vertically aligned CuO nanowires. With the help of standard antibacterial assays and X-ray photoelectron spectroscopy, it is shown that the light-activated antibacterial response of the hybrid material against gram-negative Escherichia coli is significantly improved as the oxide functional groups of the GO nanosheets are reduced. In order to explore the physicochemical... 

Exact calculation of stiffness matrix of TLP is important for investigation of its behavior in intact and tendon damage conditions and it is necessary to design a reliable TLP. A serious attention has been concentrated on this problem in API-RP-2T and various aspects of that such as dynamic and static behavior of TLP, tendon tensions after one tether failure. Also it has introduced safety factors in different loads and healthy conditions. This paper deals with effect of damage tendon condition of TLP on behavior and tensions of tendons in wave frequency range. Equilibrium of TLP is studied and stiffness matrix of TLP is derived in tendon damage condition. Wave loads and hydrodynamic... 

Pressure dependence of the onsite Coulomb interactions of the BaFe2As2 has been studied by employing the constrained random phase approximation within first-principle calculations. Analyzing total and projected density of states, a pseudogap is found for dxy band at the energy roughly 0.25 eV higher than the Fermi level. Also, by applying pressure the spectral weight of the dxy orbital vanishes while other orbitals remain metallic. The different screening channels, as discussed in four different models, affect significantly on the Hubbard U while the Hund J remains almost unchanged. The average onsite bare and partially and fully screened Coulomb interactions increase with different rates... 

In this paper, we perform self-consistent field relaxation and electronic structure calculations of tetragonal B3N3 based on density functional theory, using LDA pseudopotential in the pressure range between − 30 and + 160 GPa. Although metallic B3N3 has a honeycomb structure, according to the electronic band structure, it has bulk properties (not layered) with effective mass non-interacting electron gas behavior near Fermi level (not Dirac massless) and a small anisotropy, about 0.56 in effective mass in the direction of MA relative to XM. Electronic calculations of the B3N3 under pressure show that increasing positive pressure causes the decrease of Fermi energy and total electronic... 

We used first principles calculations based on density functional theory with generalized gradient approximation to investigate and compare the structural, electronic and optical properties of two photoanode materials, ZnV2O6 and Zn2V2O7, for use in photocatalytic water splitting. After geometry optimization, the calculated structural parameters evince a satisfactory agreement with the reported experimental results indicating that the used method and conditions are suitable. The electronic structures demonstrate that both photocatalysts possess favorable band gaps (2.31 and 2.52 eV) and appropriate band edge positions for oxygen evolution reaction under solar radiation. The relatively light... 

The present investigation introduces a new series of cycloplatinated(II) complexes, with the general formula Pt(O-bpy)(Me)(CN-R)] (R = benzyl, 2-naphtyl and tert-butyl), which are able to generate the stable trans-Pt(IV) product in the solution after the reaction with iodomethane. In fact, the trans product is both the kinetic and thermodynamic product of the reaction; this observation was supported by DFT calculations. These Pt(II) complexes are supported by 2,2'-bipyridine N-oxide (O-bpy) and one of several isocyanides as the cyclometalated and ancillary ligands, respectively. These new Pt(II) complexes undergo oxidative addition with MeI to give the corresponding trans-Pt(IV) complexes.... 

In the present study, the development of a neutron noise simulator, DYN-ACNEM, using the Average Current Nodal Expansion Method (ACNEM) in 2-G, 2-D hexagonal geometries is reported. In first stage, the static neutron calculation is performed. The neutron/adjoint flux distribution and corresponding eigen-values are calculated using the algorithm developed based on power iteration method by considering the coarse meshes. The results of the static calculation are validated against the well-known IAEA-2D benchmark problem. In the second stage, the dynamic calculation is performed in the frequency domain in which the dimension of the variable space of the noise equations is lower than the time...