Sharif Digital Repository

In this work a new method for analyzing nanostructured materials has been proposed to accelerate the simulations for solid crystalline materials. The proposed Structural Approximation Method (SAM) is based on Molecular Dynamics (MD) and the accuracy of the results can also be improved in a systematic manner by sacrificing the simulation speed. In this method a virtual material is used instead of the real one, which has less number of atoms and therefore fewer degrees of freedom, compared to the real material. The number of differential equations that must be integrated in order to specify the state of the system will decrease significantly, and the simulation speed increases. To generalize... 

In this paper, we describe a carbon dioxide mineralization process and its associated solid products. These solid products include amorphous silica, iron hydroxides and magnesium carbonates. These products were subjected to various characterization tests, and the results are published here. It was found that the iron hydroxides from this process can have different crystalline properties, and their formation depended very much on the pH of the reaction conditions. Different forms of magnesium carbonate were also obtained, and the type of carbonate precipitated was found to be dependent on the carbonation temperature. Hydromagnesite was obtained mainly at low temperatures, while dypingite was... 

A series of biodegradable acrylic terminated polyurethanes (APUs) based on poly(ε-caprolactone) diol (PCL), aliphatic 1,6-hexamethylene diisocyanate (HDI) and hydroxyethyl methyl acrylate (HEMA) was synthesized as potential materials for hard tissue biomedical applications. PCLs with low molecular weights of 1000 and 2000 g/mol were employed to provide different amounts of end capped urethane acrylate in APUs. To control crosslink density, a mixture of two different reactive diluents including mono-functional HEMA and bi-functional ethylene glycol dimethacrylate (EGDMA) with different weight ratios was incorporated into the APUs, called here PUAs. Morphological characteristics and mechanical... 

In this study, maghemite (γ-Fe2O3) nanoparticles were produced using gelatin protein as an effective mediator. Size, shape, surface morphology and magnetic properties of the prepared γ-Fe2O3 nanoparticles were characterized using XRD, FT-IR, TEM, SEM and VSM data. The effects of furnace temperature and time of heating together with the amount of gelatin on the produced gelatin-Fe3O4 nanocomposite were examined to prove the fundamental effect of gelatin; both as a capping agent in the nanoscale synthesis and as the director of the spinel γ-Fe2O3 synthesis among possible Fe 2O3 crystalline structures  

(ZnO)1-x(CdO)x nanofibers were fabricated via electrospinning of polymer precursor by subsequent annealing in air. Field emission scanning electron microscopy (FESEM) showed the smooth and beadless nanofibers and X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS) showed the ZnO hexagonal and the CdO cubic structure. Diffuse reflectance spectroscopy (DRS) showed the band gap energy reduction by increasing the amount of CdO in (ZnO)1-x(CdO)x nanofibers that resulted in the photocatalytic activity under the visible light for dye degradation. Under the UV light CdO acted as both electron and hole sink in the (ZnO) 1-x(CdO)x nanofibers and a possible photocatalytic activity... 

TiO2 nanoparticles were synthesized by hydrothermal assisted sol-gel technique. The preparation parameters including pH value, the amount of water, titanium tetra isopropoxide content, temperature and time of hydrothermal process were investigated by Taguchi statistical experiments to determine the influence of synthesizing variables on the optimal conditions and to realize the highest degree of crystallinity or smallest crystallite size. X-ray diffraction (XRD) analysis and direct band gap energy (Eg) values, measured via diffuse reflectance spectra (DRS), proved that all the samples consist of anatase as a unique phase. Transmission electron microscopy (TEM) and specific surface area... 

The effect of pulse reverse current (PRC) method on Ni-Mo coatings electroplated from chloride solution was investigated by various plating parameters such as plating duration, the anodic duty cycle, the anodic current density and the cathodic current density. By increasing the anodic duty cycle and anodic current density, the Mo content of coatings reached 68wt.% and 78wt.%, respectively at cathodic current densities of 500 and 300mAcm-2. The Mo content of coatings increases by the preferential dissolution of Ni on the anodic pulse and also by the replenishment of Mo complexes in the diffusion layer near the substrate surface during the anodic pulse. In comparison with the direct current... 

To attain an ongoing electricity economy, developing novel widespread electricity supply systems based on diverse energy resources are critically important. Several photovoltaic (PV) technologies exist, which cause various pathways to produce electricity from solar energy. This paper evaluates the competition between three influential solar technologies based on photovoltaic technique to find the optimal pathways for satisfying the electricity demand: (1) multicrystalline silicon; (2) copper, indium, gallium, and selenium (CIGS); and (3) multijunction. Besides the technical factors, there are other effective parameters such as cost, operability, feasibility, and capacity that should be... 

The effects of relaxation and nanocrystallization on magnetic properties of (Fe0.5Co0.5)73.5Si13.5B 9Nb3Cu1 ribbons have been investigated. Ribbons were melt-spun at wheel speed of 38 m/s and then annealed at different temperatures. The results indicated that the relaxation processes shift the Curie temperature of amorphous phase to the higher temperatures. It was also found that through crystallization phenomena the saturation magnetization increases due to the super-exchange between Fe and Co atoms in the crystalline phase. A slight variation in magnetization was observed at ~700 °lC during heating due to the ordering transition in FeCo system. At early stage of crystalline phase... 

In this article, a novel approach is presented for the concurrent coupling of continuum-atomistic model in the nano-mechanical behavior of atomic structures. The study is focused on the static concurrent multi-scale simulation, which is able to effectively capture the surface effects intrinsic in the molecular mechanics modeling. The Hamiltonian approach is applied to combine the continuum and molecular models with the same weight in the overlapping domain. A Lagrange-multiplier method is employed over the overlapping domain for coupling the continuum nodal displacement with the atomic lattice deformation. A multiple-step algorithm is developed to decouple the solution process in the atomic... 

PVDF/nanoclay nanocomposites were prepared via melt mixing method. The intercalated dispersion of the nanoclay in PVDF matrix was confirmed by XRD. According to FTIR, DSC and XRD results, the presence of nanoclay facilitated transition from α-to-β crystalline phase. Electron beam irradiation decreased the melting point of the nanocomposites. The decrease in melting point of the nanocomposites was about 11 C at 500 kGy. The crystallinity of nanocomposites increased at an irradiation dose of 100 kGy and decreased at higher irradiation doses. The extent of crosslinking of the nanocomposites increased significantly with irradiation up to 300 kGy. The nanoclay intensified the increase in yield... 

A novel nanocomposite of ZnO-PbO with flower-like nanostructure was fabricated from zinc acetate and lead nitrate as principle raw materials via an in situ process. The novelty of this study consists in the use of a common approach for fabricating of ZnO and PbO nanoparticles simultaneously. From these experiments the conclusion might be drawn that Zn(NH4) 2 4+ ions and Pb(OH)2 act as precursors for the nucleation and growth of ZnO and PbO respectively under microwave irradiation. The precursors formation were carried at two stages: reaction between zinc ions and lead nitrate with ammonium ion and hydroxide sodium respectively. The average crystalline size of Zno and PbO has been analysed by... 

We study the thermal transport of a spin-1/2 two leg antiferromagnetic ladder in the direction of legs. The possible effect of spin-orbit coupling and crystalline electric field are investigated in terms of anisotropies in the Heisenberg interactions on both leg and rung couplings. The original spin ladder is mapped to a bosonic model via a bond-operator transformation, where an infinite hard-core repulsion is imposed to constrain one boson occupation per site. The Green's function approach is applied to obtain the energy spectrum of quasi-particle excitations responsible for thermal transport. The thermal conductivity is found to be monotonically decreasing with temperature due to increased... 

Properties of melt processed polyamide 66 (PA66)/multiwalled carbon nanotube composite were first characterized experimentally. The experimental results exhibited the formation of crystalline layer around the nanotubes and a considerable enhancement in mechanical properties by incorporation of multiwalled carbon nanotube up to 1 wt%. Mechanical properties were analyzed in terms of structural parameters using micromechanical models proposed in this study. It was suggested that the mechanical properties were greatly dominated by crystalline layer and nanotube length. It was also deduced that the melt mixing process caused a significant nanotube breakage restricting further enhancement of... 

In this research TiO2 hollow spheres with different diameters were prepared using titanium tetraisopropoxide (TTIP) as the TiO2 precursor. Carbon spheres with average sizes of 230, 325 and 450 nm were prepared as the templates by hydrothermal method. Then TiO2 was deposited on the surface of the carbon spheres through a liquid phase deposition (LPD) process. This two dimensional growth was performed in an appropriate concentration of TTIP and different LPD times. Finally the TiO2 hollow spheres were achieved for specific LPD times by burning the carbon templates. Two kinds of TiO2 nanocrystals with sizes around 20 nm were hydrothermally grown in acidic (pH = 1.5) and basic (pH = 10)... 

The low temperature perovskite-type calcium titanate (CaTiO3) thin films and powders with nanocrystalline and mesoporous structure were prepared by a straightforward particulate sol-gel route. The prepared sol had a narrow particle size distribution about 17 nm. X-ray diffraction and Fourier transform infrared spectroscopy revealed that, the synthesized powders had highly pure and crystallized CaTiO3 structure with preferable orientation growth along (1 2 1) direction at 400-800 °C. The activation energy of crystal growth was calculated 5.73 kJ/mol. Furthermore, transmission electron microscope images showed that the average crystallite size of the powders annealed at 400 °C was around 3.5... 

This investigation focused on a comparison between hydroxyapatite (HA) and carbon-nanotube-reinforced hydroxyapatite composite (CNTs/HA) coatings. The HA and CNTs/HA composite (with 5wt% CNTs) coatings were prepared with the sol-gel method on 316L stainless steel. Phase evaluation by means of XRD and Raman spectroscopy was performed on the HA and CNTs/HA composite coatings. The coatings were immersed in simulated body fluid (SBF) in order to evaluate the biological properties of the coatings. During the first week of immersion, the increase in the amount of Ca2+ precipitation in the SBF when CNTs/HA was used was lower than for the HA coatings. This behavior can be related to the difference... 

In this paper, a new multi-scale technique is developed for concurrent coupling of atomistic-continuum domains in modeling nano-mechanical behavior of atomic structures. A Lagrange multiplier method is employed over an overlapping domain to coupling the continuum nodal velocities with atomic lattice velocities. The Hamiltonian method is applied to combine the continuum and molecular Hamiltonians with the same weight in the overlapping domain. The mass and stiffness matrices of the continuum domain are obtained using a linear bridging map of the atomic lattice displacement laid underneath the continuum grid to the element displacements. Numerical examples are performed by presenting the... 

The effect of quenching wheel speed on the structure and Curie temperature of Fe73.5Si13.5B9Nb3Cu1 alloy has been investigated using X-ray diffraction, differential scanning calorimetry, transition electron microscopy and a SQUID magnetometer. Ribbons were melt-spun at different wheel speeds and then were annealed to nucleate nano crystals embedded in the amorphous matrix. The results indicated that the thickness of the ribbons was inversely proportional to the wheel speed following the power law of the type t ∝ Vs -1.231. DSC and XRD results showed that at higher wheel speeds the greater potential energy triggers the formation of Fe (Si) crystallites and thus, increases the crystallinity.... 

Different concentrations of CaF2 were incorporated in mica glass-ceramics to evaluate their effects on the crystallization and microstructure. The kinetics of phase transformations, and the microstructures of the final crystalline phase were found to be dependent on the concentration of nucleation agents. The results showed that CaF2 in high concentration had a synergistic effect and enhanced the formation of interlocked mica crystals. Non-isothermal DTA experiments showed that the crystallization activation energies of base glasses were changed in the range of 235-405 kJ/mol, while the crystallization activation energies of samples with addition of CaF2 were changed in the range of 419-747...