Sharif Digital Repository

In this study two cation coating of calcium and zinc has been developed on stainless steel 316L by electrochemical method. Cathodic current used as an accelerator for phosphating process and the effects of current density on microstructure of the phospahted layer and the time needed for termination of the phosphating process has been evaluated by potential-time, SEM, EDS, etc. Results indicate that higher current densities in electrochemical phosphating will result in heavier phospahted layer with finer crystal size which in turn deteriorates the quality of the layer by its higher porosity. Chemical analysis of the layer reveals that using the electrochemical method for phosphating of... 

In this work a modified form of the Ghotbi-Vera Mean Spherical Approximation model (MGV-MSA) has been used to correlate the mean ionic activity coefficients (MIAC) for a number of symmetric and asymmetric aqueous electrolyte solutions at 25 °C. In the proposed model the hard sphere as well as the electrostatic contributions to the MIAC and the osmotic coefficient of the previously GV-MSA model has been modified. The results of the proposed model for the MIAC of the electrolyte solutions studied in this work are used to directly calculate the values of the osmotic coefficients without introducing any new adjustable parameter. In the MGV-MSA model the cation diameter as well as the relative... 

Dracocephalum kotschyi essential oils obtained by hydrodistillation (HD), microwave-assisted hydrodistillation (MAHD), and solvent-free microwave extraction (SFME) were investigated by GC-FID (Gas Chromatography-Flame Ionization Detector) and GC-MS (Gas Chromatography-Mass Spectrometry). The percentage of oxygenated compounds was significantly increased from 62.52% in HD to 76.47% in MAHD, and 84.52% in SFME. Conversely, the monoterpene hydrocarbons were decreased from 30.84% in HD to 13.71% in MAHD, and 5.85% in SFME. The main compound in the essential oil obtained by HD is limonene, which accounted for more than 30% of the oil, while the percentage of this compound was reduced to 9.52% in... 

In this study, the Geant4 toolkit is utilized to present a new approach for simulation of the D-T interaction. The neutron production cross-section and the energy/angle distribution of neutrons produced as the D-T data libraries are incorporated in the Geant4, and their performance is evaluated. The spectra shape of the produced neutrons of the D-T interaction simulated by the Geant4 show good agreement compared to the results of the comparative codes (i.e. MCUNED, ENEA-JSI, and DDT). However, some differences are observed, especially, in angular range of 90-95 degrees. The reason for these differences as well as the results of the proposed approach in comparison with the results of the... 

The present research sheds new light on the development of a triple-cation quasi-two-dimensional (2D) perovskite family with the general formula of (S1−xS′x)2[Cs0.05(FA1−xMAx)0.95]3Pb4(I1−xBrx)13, in which two spacers, namely 5-ammonium valeric acid iodide (S) and tetra-n-octylammonium bromide (S′) were simultaneously incorporated. Morphology, crystal structure, optical properties, photovoltaic performance, and internal resistances of such compound were systemically studied in comparison with an analogous single-cation 2D counterpart (i.e. (S)2(FA)3Pb4I13) as a reference. X-ray diffraction set forth that the films deposited based upon these compounds had a 2D perovskite crystal structure... 

We performed density functional calculations aimed at identifying the atomistic and electronic structure origin of the valence and conduction band, and band gap tunability of halide perovskites ABX3 upon variations of the monovalent and bivalent cations A and B and the halide anion X. We found that the two key ingredients are the overlap between atomic orbitals of the bivalent cation and the halide anion, and the electronic charge on the metal center. In particular, lower gaps are associated with higher negative antibonding overlap of the states at the valence band maximum (VBM), and higher charge on the bivalent cation in the states at the conduction band minimum (CBM). Both VBM orbital... 

Retention of lead(II) ions on a polyamide nanofiltration membrane was investigated. Effects of different factors including operating pressure, lead ion concentration, anion nature, pH and composition of feed on the lead ion rejection were studied. The solutions used consisted of Pb(NO3)2, PbCl2 and PbSO4 in the single-salt solution system and Pb(NO3)2, Cu(NO3)2, Zn(NO3)2, Cd(NO3)2, NaNO3 and NH4NO3 in the binary-salt solution system. The influence of divalent and monovalent cations including cadmium, copper, zinc, sodium and ammonium on the rejection of lead ion was examined. The transmembrane pressure and lead ion concentration varied between 10 and 40bar and 20 and 400mg Pb2+/L,... 

A modified carbon paste electrode was prepared by incorporating TiO2 nanoparticles with bis[bis(salicylidene-1,4-phenylenediamine)molybdenum(VI)]. A mixture of fine graphite powder with 4 wt% of TiO2 nanoparticles was applied for the preparation of the carbon paste (by dispersing in paraffin) and finally modified with a molybdenum (VI) complex. The electrocatalytic oxidation of guanine (G) was investigated on the surface of the molybdenum (VI) complex-TiO2 nanoparticle modified carbon paste electrode (MCTNMCPE) using cyclic voltammetry (CV), differential pulse voltammetry (DPV), chronoamperometry (CHA) and chronocoloumetry (CHC). Using the modified electrode, the kinetics of G... 

Nowadays, putting forward an accurate cancer therapy method with minimal side effects is an important topic of research. Nanostructures, for their ability in controlled and targeted drug release on specific cells, are critical materials in this field. In this study, a pH-sensitive graphene oxide-l-arginine nanogel was synthesized to carry and release 5-fluorouracil. Optimized conditions using statistical analysis, based on the maximum relative viscosity of nanogel, were evaluated: 5.489 for the concentration of l-arginine and 2.404 for pH. The prepared nanogels were characterized using scanning electron microscope and transmission electron microscope images and Fourier-transform infrared... 

Choosing the appropriate ion exchange membrane in vanadium redox flow batteries plays an important role in achieving optimal system performance. In this article, the implementation of commercial cation exchange membranes (Nafion 115, Nafion 117, and Nafion 212), anion exchange membranes (FAP 450 and QA-PFE), and the combination of them are investigated. In this regard, the effects of membrane type, thickness, electrical conductivity, and the transfer of vanadium species at different current densities are examined carefully. In addition, the influences of the flow rate and the concentration of electrolytes are investigated using a comprehensive developed model. The model predictions are... 

The concerns for water availability, affordability and environmental consideration have motivated more research on the development of smart water injection for enhanced oil recovery process. Although wettability alteration has been considered as the dominant mechanism, there is an ample space in this area needs to be explored more. Therefore, a systematic series of experiments is designed and performed to examine the effect of salinity and ion type on the wettability of the carbonate rock surface to find the active mechanisms. For this purpose, the concentrations of different salts including NaCl, KCl, CaCl2 and MgCl2 are examined during 10 days of soaking for salts concentrations range of... 

The thin brine film that wets rock surfaces governs the wettability of underground reservoirs. The ionic composition and salinity of this nanosized brine film influence the wetting preference of the rock pore space occupied by hydrocarbons. Despite numerous investigations over the last decades, a unanimous fundamental understanding that concerns the contribution of ions in the original wetting state of the reservoir is lacking and hence the mechanisms responsible for the wettability reversal of the mineral are still unclear. This wettability reversal is the main consequence of ion-Tuned waterflooding. Although the method is widely accepted in practice, there is no universal consensus on the... 

In this research, we investigate the effect of alkali metal cations including Li, Na and Cs in hydrothermal solution on the morphology, stability, and photoactivity of nanostructured TiO2 nanoflakes as a photoanode. The TiO2 nanoflakes are formed through hydrothermal treatment of Ti foil in 1.0 M LiOH, NaOH or CsOH at 100 °C for 3 h. By subsequent thermal reduction of the structure in an optimized Ar/H2 environment, conductive TiO2 nanoflakes were formed. The reduction treatment remarkably improves the photocurrent density of the TiO2 nanoflakes and has the highest impact on the sample treated in the NaOH alkali solution. For the nanoflakes produced in NaOH alkali solution, the bandgap is... 

We carried out molecular dynamics simulations (MD) to investigate the adsorption of calcium chloride (CaCl2) at n-hexane-water interfaces. We also measured the interfacial tensions (IFT) of the selected systems making use of the pendant-drop method. The histograms of hexane, water, and the ions indicate an electrical double layer (EDL) near the interface. The trend of the EDL indicates that chloride anions intend to adsorb to the interface more intrinsically than calcium cations. The measured interfacial width of the n-hexane-water interfaces decreases with the salt concentration. The average densities of the interfacial and bulk aqueous solutions demonstrate density heterogeneity in the... 

In this study, the structural and electronic properties of a carbohydrate-based (6-amino-6-deoxy hexopyranose [ADHP]) ionic liquid were explored. The interactions among 3 anions (BF4 ¯, PF6 ¯, and ClO4 ¯) and ADHP as cation were investigated at B3LYP/6-311++G(d,p) level. Based on the calculated interaction energy, it was found that PF6 ¯ anion has the highest interaction energy with ADHP. It was found that the hydrogen bonds play an important role in the interaction of ion pairs. The nature of hydrogen bonds in the optimized ion pars was analyzed by using natural bond orbital analysis and the quantum theory of atoms in molecules. The linear relationship between electron density at the bond... 

In the present paper, new H2S gasochromic nanomaterial of mixed silver nickel ammonium phosphomolybdate synthesized by microwave assisted technique is reported. The microwave treatment was performed in the solid phase using urea and ammonium nitrate as the promoter and oxidizer agents. The designed process allows rapid synthesis of large amounts of this product in nanosized particulate morphology. Morphological and structural features of the prepared products were studied in detail. Chemical analyses indicated a stoichiometry of (NH4)0.5Ni0.75AgPMo12O40·4H2O revealing a Keggin-type framework with substitution of silver and nickel cations in its secondary structure. A home-made set-up was... 

Metal halide perovskite nanoparticles have recently attracted immense interest for photodetectors due to their outstanding optical and electronic properties such as high carrier diffusion length, tunable band gap (light absorption range), and high photoluminescence (PL) efficiency. Although significant progress has been achieved in the development of perovskites, their stability is yet to be addressed. To improve the stability and quantum efficiency of FAPbI3 perovskite nanocrystals, we present a room temperature protocol to fabricate fully passivated and stable FAPbI3 nanocrystals via 2D growth in the presence of amine ligands and an excess amount of the organic cations. The crystallization... 

In this study, a novel inorganic/organic hybrid pigment based on zinc cations/Ferula Asafoetida leaves extract (Zn-FALE) was synthesized, and its corrosion protection properties were investigated in a saline solution and an organic coating. Interactions of components between Zn2+ cations and FALE were assessed by thermo-gravimetric analysis (TGA) and ultraviolet-visible (UV–visible) spectroscopy. Corrosion inhibitive performance of FALE and Zn-FALE pigments in the solution phase and coating phase was studied using potentiodynamic polarization and electrochemical impedance spectroscopy (EIS). TGA and UV–visible results revealed the proper chelation between inorganic and organic components of... 

In this study, a novel inorganic/organic hybrid pigment based on zinc cations/Ferula Asafoetida leaves extract (Zn-FALE) was synthesized, and its corrosion protection properties were investigated in a saline solution and an organic coating. Interactions of components between Zn2+ cations and FALE were assessed by thermo-gravimetric analysis (TGA) and ultraviolet-visible (UV–visible) spectroscopy. Corrosion inhibitive performance of FALE and Zn-FALE pigments in the solution phase and coating phase was studied using potentiodynamic polarization and electrochemical impedance spectroscopy (EIS). TGA and UV–visible results revealed the proper chelation between inorganic and organic components of... 

Purpose: This paper aims to study peroxymonosulfate (PMS) activation in the ultraviolet (UV)/ozone process for toxic cyanide degradation from aqueous solution by a novel and simple method. Design/methodology/approach: Photocatalytic degradation of cyanide (CN-) was carried out using a bench-scale photoreactor. Optimization of the UV/ozone process for the highest removal of cyanide was obtained. The effect of parameters such as ozone concentration, PMS concentration, temperature, cations (Cu2+, Co2+ and Fe2+), cyanide concentration, anions (bicarbonate, carbonate, chloride, nitrite, nitrate and sulfate [SO42−]) and scavengers (ethanol [EtOH], humic acid, TBA and NaN3) was investigated for CN-...