Sharif Digital Repository

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... 

Molecular dynamics simulations are carried out to investigate the manipulation of metallic clusters on double-layer surfaces. The system parts are made of transition metals. The conditions which are subjected to change in the tests are material combinations for cluster, main substrate and lubricant layer (adlayer). 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. Obtaining this sort of knowledge is highly beneficial for further experiments in order to be able to plan the conditions and routines, which guarantee better success in the manipulation process  

Based on the fact that the manipulation of fine nanoclusters calls for more precise modelling, the aim of this paper is to conduct an atomistic investigation for interaction analysis of particle-substrate system for pushing and positioning purposes. In the present research, 2D molecular dynamics simulations have been used to investigate such behaviours. Performing the planar simulations can provide a fairly acceptable qualitative tool for our purpose while the computation time is reduced extremely in comparison to 3D simulations. To perform this study, Nose-Hoover dynamics and Sutton-Chen interatomic potential will be used to investigate the behaviour of the aforementioned system. Pushing of... 

Carboxymethylcellulose sodium salt (CMC) was doubly modified to prepare a novel poly(acrylamidoxime) chelating resin. Acrylonitrile was firstly graft polymerized onto CMC using cerium ammonium nitrate as an initiator. The polyacrylonitrile (PAN) grafted CMC was then amidoximized via treatment with hydroxylamine to prepare the ion exchange resin. The sorption capacity of the resin towards bivalent metal ions was evaluated while varying the pH, the loading of the PAN and the initial metal ion concentration. The adsorption kinetics were investigated for the cupric ion. The chelating resin exhibited very high metal sorption capacity in comparison with either synthetic or polysaccharide-based... 

Friction stir processing (FSP) is a solid state route with a capacity of preparing fine grained nanocomposites from metal sheets. In this work, we employed this process to finely distribute TiO2 nanoparticles throughout an Al–Mg alloy, aiming to enhance mechanical properties. Titanium dioxide particles (30 nm) were preplaced into grooves machined in the middle of the aluminium alloy sheet and multipass FSP was afforded. This process refined the grain structure of the aluminium alloy, distributed the hard nanoparticles in the matrix and promoted solid state chemical reactions at the interfaces of the metal/ceramic particles. Detailed optical and electron microscopic studies showed that the... 

Solid-state joining of powder-metallurgy processed (P/M) Al–2 vol% Al2O3 (15 nm) nanocomposite by friction stir welding (FSW) was studied. The nanocomposite was prepared via high-energy mechanical milling followed by hot consolidation processes. The microstructure, mechanical properties and fracture behavior of the welds were evaluated and compared with FSWed wrought 1050 aluminum sheets (WAS). We have found that unlike WAS that can processed at various FSW conditions, the working window for the solid-state joining of P/M nanocomposite is narrow and only feasible at relatively high heating inputs. Microstructural studies showed the formation of melted zones with high hardness at the... 

A molecular dynamics simulation study has been performed to investigate the solidification and remelting of aluminum using Sutton - Chen many body potential. Different numbers of atoms from 108 to 2048 atoms were considered to find an adequate size for the system. Three different cooling and heating rates, i.e. 1 0 12 K/s, 10 13 K/s and 10 14 K/s, were used. The structure of the system was examined using radial distribution function. The melting and crystallization temperatures of aluminum were evaluated by calculating the variation of heat capacity during the phase t ransformation. Additionally, Wendt – Abraham parameters were calculated to determine the glass transition temperature. It is... 

This article describes a study on WC–10Co cemented carbides with different percent of grain growth inhibitors. Samples were prepared by the conventional powder metallurgy method, using WC and Co powder and different concentrations of VC and (Ta, Nb)C powder. All samples were processed using a hot isostatic press (HIP) and the effect of grain growth inhibitors on the microstructure and mechanical properties were investigated. Additionally, microstructure and powder particle morphology were examined using scanning electron microscopy (SEM) and electron dispersive spectroscopy (EDS). The specimen's microstructure proved that the addition of VC is more effective at suppressing grain growth than... 

Microstructural development and phase formation at the interface of yttria stabilized zirconia (3Y-TZP)/430L stainless steel composite layers produced by co-sintering method were studied by SEM, HRTEM, micro-focus XRD, and EPMA. Formation of a rich chromium boundary layer at the interface was noticed, which revealed Cr aggregation at the interface at the elevated temperatures. Misfit dislocations were also observed at the joint interface to tackle the mismatch crystallographic orientations between the ceramic and metal layer. The results of the micro-focus XRD showed formation of no new phases at the boundary zone. Microstructural studies also revealed a retarded grain growth in the... 

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,... 

TiO2 and transition metal (Cr, Mn, Fe, Co, Ni, Cu, and Zn) doped TiO2 nanoparticles were synthesized by the sol–gel method using 2-hydroxylethylammonium formate as an ionic liquid. All the prepared samples were calcined at 500 °C and characterized by X-ray diffraction (XRD), BET surface area determination, energy dispersive X-ray (EDX) analysis, diffuse reflectance spectroscopy (DRS), and Fourier transformed infrared (FT-IR) techniques. The studies revealed that transition metal (TM) doped nanoparticles have smaller crystalline size and higher surface area than pure TiO2. Dopant ions in the TiO2 structure caused significant absorption shift into the visible region. The results of... 

TiO2–graphene (TiO2–GR) nanocomposites were synthesized using photocatalytic reduction method. TiO2–GR nanocomposites were thereafter doped with noble metals (Pt and Pd) by chemical reduction of the corresponding cations. The samples were characterized by different techniques. The addition of GR to TiO2 decreases the crystalline size of TiO2 due to the homogeneous dispersion of the TiO2 nanoparticles on GR sheets and prevention of coagulation of TiO2 nanoparticles during synthesis process. In addition, the surface area of TiO2 was increased by addition of GR and deposition of noble metals which helps to prevent agglomeration of graphene sheets and TiO2 nanoparticles. Red shifts to the higher... 

In this paper application of Ionic Polymer Metal Composite (IPMC) as actuator in a deformable ring capable of locomotion is studied. Such a deformable ring moves as a result of gravitational force acting on its body when its shape changes. It can be used in exploration, search and rescue missions in future, where using conventional robots with rigid bodies and actuators is impossible. Large deformation induced by small stimulating voltage, low stiffness the sensing characteristics that in future work can be used in feedback control make IPMC a good choice for such an application. In this work first a model for IPMC is introduce that can be used in simulating deformation of IPMC in different... 

The diverse physical properties of membranes play a critical role in many membrane associated biological processes. Proteins responsible for membrane transport can be affected by the lateral membrane order and lateral segregation of proteins is often controlled by the preference of certain membrane anchors for membrane phases having a physically ordered state. The dynamic properties of coexisting membrane phases are often studied by investigating their thermal behavior. Optical trapping of gold nanoparticles is a useful tool to generate local phase transitions in membranes. The high local temperatures surrounding an irradiated gold nanoparticle can be used to melt a part of a giant... 

The crystal and electronic structures of normal phase of Ba1-xKxFe2As2 for x = 0.0, 0.5 and 1.0 have been studied by using pseudopotential Quantum Espresso code based on ab-initio density functional theory. Effects of K doping on the crystal structure and lattice parameters have been calculated and compared with the experimental and computational reported data for similar compounds. The metal-metal bonding scenario was used to explain the changes of lattice parameters by K doping. The electronic structure of this system including of density of states and band structure have been calculated and investigated by K doping. One of the interesting results is that a larger peak is appeared near the... 

The conductive CuCo2O4 spinel coating is applied on the surface of the AISI 430 ferritic stainless steel by the dip-coating sol-gel process and it is evaluated in terms of the microstructure, oxidation resistance and electrical conductivity. The results show that the CuCO2O 4 coating forms a double-layer scale consisting of a Cr, Fe-rich subscale and Cu-Co spinel top layer after 500 h in air at 800 °C. This scale is protective, acts as an effective barrier against Cr migration into the outer oxide layer and alleviates the cathode Cr-poisoning. The oxidation resistance is significantly enhanced by the protective coating with a parabolic rate constant of 5.8 × 10-13 gr2 cm-4 s -1, meanwhile... 

A highly sensitive and selective colorimetric method for detection of copper ions, based on anti-aggregation of D-penicillamine (D-PC) induced aggregated gold nanoparticles (AuNPs) was developed. Copper ions can hinder the aggregation of AuNPs induced by D-PC, through formation of mixed-valence complex with D-PC that is a selective copper chelator. In the presence of a fixed amount of D-PC, the aggregation of AuNPs decreases with increasing concentrations of Cu2+ along with a color change from blue to red in AuNPs solution and an increase in the absorption ratio (A520/A 650). Under the optimum experimental conditions (pH 7, [AuNPs] =3.0 nmol L-1 and [NaCl]=25 mmol L-1), a linear calibration... 

Co-deposition of RF-sputtering and RF-PECVD from acetylene gas and Au target were used to prepare sensor chip of gold nanoparticles (Au NPs). Deposition conditions were optimized to reach a Localized Surface Plasmon Resonance (LSPR) sensor chip of Au NPs with particle size less than 10 nm. The RF power was set at 180 W and the initial gas pressure was set at 0.035 mbar. Transmission Electron Microscopy (TEM) images and Atomic Force Microscopy (AFM) data were used to investigate particles size and surface morphology of LSPR sensor chip. The Au and C content of the LSPR sensor chip of Au NPs was obtained from X-ray photoelectron spectroscopy (XPS). The hydrogenated amorphous carbon (a-C:H)... 

Recently, considerable attentions have been paid to alloy Mg-4Zn-0.2Ca for biomedical applications due to its suitable biocompatibility and acceptable mechanical properties. In this work, the effects of the addition of different amounts of Al on microstructure, mechanical properties, degradation behavior, and biocompatibility of this alloy were investigated. The corrosion behaviors of the alloys were investigated through polarization tests, chronoamperometry analysis, immersion tests, and EIS experiments. The mechanical properties were analyzed by using tensile tests and compression tests. The results showed that the addition of Al up to 3 wt.% considerably modifies the degradation behaviors... 

In the present work, adsorption of hydrogen molecules over a metal organic framework (MOF-5) has been investigated by using first principles density functional theory (DFT). Different strategies have been applied for improving hydrogen storage, i.e. metal doping, boron substitution and functionalization. The metal atoms used for enhancing hydrogen adsorption include Li, Ca and Sc. It is found that the binding energy between these metal atoms and MOF is not enough to prevent clustering. Therefore a number of carbon atoms are substituted by boron atoms and it is indicated that boron substitution enhances the binding energies, significantly. Also the results reveal that boron substituted MOF...