Sharif Digital Repository

Developing extremely efficient electrocatalysts for oxygen evolution reactions (OER) is a decisive step toward the progression of rechargeable metal-oxygen batteries, CO2 reduction, and water-splitting. Nanoporous high-entropy transition-metal sulfides (np-HETMS) represent a new generation of promising OER catalysts by virtue of their exceptional catalytic activity. However, their synthesis maintains to be a challenge by reason of the thermodynamic immiscibility of the constituting multi-principal metallic elements in the sulfide structure. Herein, for the first time, the np-HETMS ((CoFeNiMnCu)S2) nanoparticles with pyrite-phase was synthesized via a facile and easy adaptable... 

D-glucosamine, as a representative polyfunctional compound, is a bioactive amino sugar. In this study, the gas phase thermochemical properties of D-glucosamine, including its Metal Ion Affinity (MIA), metal binding sites, Anion Affinity (AA), acidity and proton affinity, have been explored, using the Density Functional Theory (DFT) and a 6-311++G**basis set. The summary of the MIA and AA results (in kcal/mol-1) are: Li+ = 67.6, Na+ = 51.1, K+ = 37.3, Mg2+ = 207.9, Ca2+ = 150.4, Zn2+ = 251.2, Cl- = 27.4, CN- = 28.0. The acidity values calculated at different sites, including four -OH groups and one -NH2 group, range from 344.0 to 373.0 kcal/mol-1. These results, surprisingly, indicate how... 

ABSTRACTs: The need for fully dense material with well-engineered microstructures has led to the promising emergence of innovative sintering technologies among which the Spark Plasma Sintering (SPS) is one of the most favorite. Unlike the conventional sintering processes, SPS takes advantage of a current flow passing through the sintering die and metallic powders by which fast densification with minimal grain growth and enhanced physicomechanical properties can be obtained. Albeit there is a growing interest in the exploitation of SPS in producing sufficiently consolidated metallic parts, no analytical review has been released over the effects of SPS parameters on the densification behavior,... 

Metal matrix composites (MMCs) have received considerable attention due to their excellent engineering properties. However, poor machinability has been the main deterrent to their substitution for metal parts. The hardness and abrasive nature of reinforcement phase causes rapid tool wear during machining which results in high machining costs. In this study, the effect of SiC particles (5, 15 & 20 percent) on tool wear in turning process is experimentally investigated. Continuous dry turning of Al/SiC particulate metal matrix composite produced by powder metallurgy and utilizing titanium carbide inserts has been achieved as the test method. The influence of machining parameters, e.g. cutting... 

Vacuum residue cracking has been successfully conducted under supercritical water condition in presence of various metal oxide nanocalysts, namely NiO, CuO, ZnO, Co2O3, and Cr2O3 synthesized at supercritical water. The cracking experiments were carried out at 450 °C. Three species of cracking: maltene, asphaltene, and coke were then weighed and their corresponding speciation was defined. Gas chromatography-mass spectrometry (GC–MS), nuclear magnetic resonance spectroscopy (NMR), thermogravimetric analysis (TGA), and elemental analysis (CHNS) tests were utilized to prove the performance of upgrading reactions. It was revealed that NiO showed the best performance among other catalyst, in which... 

Our previously reported mathematical model for a mixed oxide nanoparticulate-based supercapacitor containing RuO2·xH2O and MO2·yH2O (M being another suitable transition metal) was analyzed. Both double-layer and faradaic processes responsible for charge/discharge were considered. The effects of the intrinsic factors, unit cell length, state of charge, and the exchange current densities of the electrochemical processes of the constituents on the performance of the model supercapacitor were clarified. Compensation effects where each constituent compensates the shortcomings of the other at specific conditions of discharge are analyzed in the light of the model  

Using molecular dynamics, the behavior of nanoparticles during manipulation process is investigated in this paper. The system consists of a tip, cluster and substrate. The focus of the present research is on ultra-fine metallic nanoclusters. The system of concern is made of different transition metals. Two criteria have been proposed for evaluation of success in a pushing process. Such criteria describe the intactness of nanoparticle/substrate pair. The effects of cluster material and manipulation speed on the success of the process are investigated by atomistic simulations. Such qualitative simulation studies can evaluate the level of success of manipulation regarding different working... 

The effect of dielectric cladding on the waveguiding characteristics of an array of metallic pillars on a metal plane in the sub-terahertz band is explored. Firstly, a 2D structure made up of a metallic grating of infinite lateral width with various dielectric overlays is analytically studied to get more insight into the problem. Then the ideas inferred from the 2D structure are applied to the realistic 3D structure that has a finite lateral width. It is shown that by proper design of the dielectric medium surrounding the metallic structure the modal field confinement can be enhanced in a broad frequency band resulting in a low bending loss. Especially, by integrating the pillars into a... 

Cu2O is an attractive material in terms of semiconducting properties and is considered a leading candidate in all-oxide photovoltaics. Electrochemical analysis of Cu2O, including Mott-Schottky (MS) and impedance spectroscopy (IS), provides a wealth of data on charge carriers, Fermi level and interface properties. MS and IS are usually measured in aqueous solutions. However, Cu2O is easily reduced or oxidized to Cu or CuO in aqueous solutions, the layer peels off after the analysis and there is a small voltage window for the tests. In some cases, an anti-corrosive n-type barrier layer is employed on top of the bare Cu2O electrode to make the measurement possible, which could result in... 

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  

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... 

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... 

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,... 

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... 

An investigation was carried out on the grain refinement of molten AA5754 Aluminum alloy through intensive shearing. The results show intensive shearing via cavitation decreases the grain size significantly. The above hypothesis for structure refinement was evaluated and an experiment was performed to ensure the creditability of this assumption. Finally, it was simulated by computational fluid dynamics (CFD) modeling. It was understood that shearing is the responsible mechanism for creation of cavitation bubbles and further collapse of them. It was also concluded the pressure which generated from the collapse of the bubble is well enough for braking the oxide layer and wetting them. It was... 

Copper-graphite composites which have low friction coefficient can be used as bearing materials in lieu of materials containing lead which cause environmental problems. So far, some methods such as powder metallurgy and centrifugal casting have been employed to produce these composites. In this study, friction stir processing (FSP) was used to produce copper-graphite surface composites. Five tools with different pin profile were employed in order to achieve a comprehensive dispersion. Results show that the tool with triangular pin gives rise to a better dispersion of graphite particles. Furthermore, four copper-graphite composites containing different graphite content were prepared using...