Sharif Digital Repository

We have studied the mechanical properties of a few-layer graphene cantilever (FLGC) using atomic force microscopy (AFM). The mechanical properties of the suspended FLGC over an open hole have been derived from the AFM data. Force displacement curves using the Derjaguin–Müller–Toporov (DMT) and the massless cantilever beam models yield a Young modulus of Ec ~ 37, Ea ~ 0.7 TPa and a Hamakar constant of ~ 3 × 10 − 18 J. The threshold force to shear the FLGC was determined from a breaking force and modeling. In addition, we studied a graphene nanoribbon (GNR), which is a system similar to the FLGC; using density functional theory (DFT). The in-plane Young's modulus for the GNRs were calculated... 

Density-functional study of strain effects on the electronic band structure and transport properties of the graphene nanoribbons (GNR) is presented. We apply a uniaxial strain (ε) in the x (nearest-neighbor) and y (second-nearest-neighbor) directions, related to the deformation of zigzag- and armchair-edge GNRs (AGNR and ZGNR), respectively. We calculate the quantum conductance and band structures of the GNR using the Wannier function in a strain range from −8% to +8% (minus and plus signs show compression and tensile strain). As strain increases, depending on the AGNR family type, the electrical conductivity changes from an insulator to a conductor. This is accompanied by a variation in the... 

We report experimental evidence of Cu surface segregation in Ni/Cu system, during deposition of Ni film onto Cu substrate at room temperature and during heat treatment in vacuum. Auger electron spectroscopy (AES) and X-ray photoelectron spectroscopy (XPS) by Tougaard's analysis results show that surface segregation defeats in competition with increase in Ni thickness and terminates when thickness of Ni increase to more than 4 nm. Surface energy and concentration were calculated using contact angle measurements and the results confirm that segregation reduces the surface energy. Surface segregation during heat treatment at 150–220 °C range as a function of time initially shows linear mass... 

Cu2ZnSnS4 (CZTS) is a good candidate for cost-effective perovskite solar cells (PSCs) due to its direct bandgap with a value of 1.4–1.5 eV. In this study, we investigate CZTS ink as an inorganic hole-transport-layer (HTL) in CsMAFAPbIBr mixed halide PSCs. We study the cell efficiency and hole extraction from the perovskite layer for different thicknesses of HTL. The optimized device exhibits better hole selectivity, and the best efficiency of the device (12.84%) is achieved for the CZTS layer with a thickness of 159 nm. The prepared samples were also tested by open-circuit voltage decay analysis and electrochemical impedance spectroscopies. Results show that the optimized device effectively... 

A density functional theory (DFT) study of graphene synthesis from graphite oxidation and exfoliation is presented. The calculated DFT results for O adsorption predict CO as a most stable bond on the graphene oxide (GO) sheet. The obtained exfoliation energy for the graphene and the GO are 143 and ∼70 mJ/m2 that verify easier exfoliation of the graphite oxide compared with the graphite. Furthermore, the DFT results show that for decreasing the exfoliation energy of the GO at least two layers of the graphite should be oxidized during the oxidation process  

The motion of a C60 molecule over a graphene sheet at finite temperature is investigated both theoretically and computationally. We show that a graphene sheet generates a van der Waals laterally periodic potential, which directly influences the motion of external objects in its proximity. The translational motion of a C60 molecule near a graphene sheet is found to be diffusive in the lateral directions, while in the perpendicular direction, the motion may be described as diffusion in an effective harmonic potential which is determined from the distribution function of the position of the C60 molecule. We also examine the rotational diffusion of C 60 and show that its motion over the graphene... 

We have studied the mechanical properties of a few-layer graphene cantilever (FLGC) using atomic force microscopy (AFM). The mechanical properties of the suspended FLGC over an open hole have been derived from the AFM data. Force displacement curves using the Derjaguin-Müller-Toporov (DMT) and the massless cantilever beam models yield a Young modulus of Ec ∼ 37, Ea ∼ 0.7TPa and a Hamakar constant of ∼ 3 × 10 -18J. The threshold force to shear the FLGC was determined from a breaking force and modeling. In addition, we studied a graphene nanoribbon (GNR), which is a system similar to the FLGC; using density functional theory (DFT). The in-plane Young's modulus for the GNRs were calculated from... 

Density-functional study of strain effects on the electronic band structure and transport properties of the graphene nanoribbons (GNR) is presented. We apply a uniaxial strain (ε) in the x (nearest-neighbor) and y (second-nearest-neighbor) directions, related to the deformation of zigzag- and armchair-edge GNRs (AGNR and ZGNR), respectively. We calculate the quantum conductance and band structures of the GNR using the Wannier function in a strain range from -8% to +8% (minus and plus signs show compression and tensile strain). As strain increases, depending on the AGNR family type, the electrical conductivity changes from an insulator to a conductor. This is accompanied by a variation in the... 

We report experimental evidence of Cu surface segregation in Ni/Cu system, during deposition of Ni film onto Cu substrate at room temperature and during heat treatment in vacuum. Auger electron spectroscopy (AES) and X-ray photoelectron spectroscopy (XPS) by Tougaard's analysis results show that surface segregation defeats in competition with increase in Ni thickness and terminates when thickness of Ni increase to more than 4 nm. Surface energy and concentration were calculated using contact angle measurements and the results confirm that segregation reduces the surface energy. Surface segregation during heat treatment at 150-220 °C range as a function of time initially shows linear mass... 

Multi-component photocatalysts based on apatite-coated Ag/AgBr/TiO(2) were prepared by the deposition method. The effects of various kinds of apatites, with hydroxyl and fluoro substituents, on photocatalytic activity were investigated. The antibacterial processes in the dark, and under visible light, on two types of bacteria indicate that the multi-composites can inhibit the growth of bacteria by two different mechanisms. TEM images and optical microscopic data demonstrate that by attaching the nanosize catalyst to the outer membrane of the cell, the bacteria could not derive nourishment from surrounding media, i.e. this component acts as bacteria-static. The mechanism for deactivation of... 

Solute-solvent and solvent-solvent interactions were investigated for binary mixtures of an ionic liquid (IL) 2-hydroxy ethylammonium formate as with methanol, ethylene glycol and glycerol. The physicochemical properties of the solvent mixtures at 25 °C, over the whole range of mole fractions, were determined using solvatochromic probes. High normal polarity ( ENT ) in the alcohol-rich region confirms solute-solvent interactions in this medium. Dipolarity/polarizability (π ∗) show a different trend to ENT with a positive deviation from ideal behavior in IL-glycerol mixtures. However, these deviations for other solvent mixtures are insignificant. Contrary to what is observed for ENT and π ∗,... 

Zeolite-based Ag/AgBr and Ag/AgBr/TiO2 photocatalysts were prepared by sol–gel and deposition methods and were characterized. Their photocatalytic activities were evaluated by inactivation of Escherichia (E.) coli and the photodegradation of Acid Blue 92 and potassium permanganate. The composites containing Ag/AgBr showed the antibacterial activity in the dark by releasing Ag+ ions into the medium. The results for inactivation of E. coli indicated that Ag/AgBr/TiO2 modified photocatalyst had better antibacterial activity than Ag/AgBr/zeolite, while zeolite and TiO2/zeolite did not show any antibacterial activity under visible light and dark conditions. Photodecolarization rate was affected... 

The reaction kinetics of 2-bromo-5-nitro thiophene with piperidine was studied in a solvent with a mixture of propan-2-ol with methanol and n-hexane at 25°C. The measured rate coefficients of the reaction demonstrated dramatic variations in propan-2-ol–n-hexane mixtures and mild variations in propan-2-ol–methanol system. The second-order rate coefficients of the reaction, kA, decreased sharply with n-hexane content. The multiparameter correlation of log kA versus molecular-microscopic solvent parameters shows interesting results in these solutions. Linear free energy relationship investigations confirm that polarity has a major effect on the reaction rate and hydrogen bond ability of the... 

Aromatic nucleophilic substitution reaction of 1-fluoro-2,4-dinitrobenzene with para-substituted and meta-substituted anilines was kinetically investigated in the mixtures of ethyl acetate and methanol at room temperature. The correlation of second-order rate coefficients with Hammett's substituent constants yields a fairly linear straight line with negative slope in different mole fractions of ethyl acetate–methanol mixtures. The measured rate coefficients of the reaction demonstrated a dramatic variation in ethyl acetate–methanol mixtures with the increasing mole fraction of ethyl acetate. Linear free energy relationship (LFER) investigations confirm that polarity has a major effect on the... 

Various ionic liquids (ILs) and their mixtures were coated on the Pt/Al2O3 catalyst and the resulting IL-coated catalysts were used in the synchronous hydrogenation of cyclohexene and acetone. The rate constant (k) and selectivity (S) toward CO hydrogenation were determined for several catalysts in various solvents. The solvatochromic parameters (ETN, normalized polarity parameter; π*, dipolarity-polarizability; β, hydrogen-bond acceptor basicity; α, hydrogen-bond donor acidity) were determined for the used ILs and solvents and the obtained selectivities were modeled based on the solvatochromic parameters of the IL layer and bulk solvent while using the Multiparameter Linear Regression (MLR)... 

Structural and intermolecular interactions of solvatochromic probes 4-nitroaniline, 4-nitroanisole, and Reichardt’s dye were investigated in the binary mixtures of 2-hydroxy ethylammonium formate as an ionic liquid with N,N-dimethyl formamide, dimethyl amine, and dimethyl sulfoxide. Solvatochromic parameters (ETN, normalized polarity parameter; π*, dipolarity/polarizability; β, hydrogen-bond acceptor basicity; α, hydrogen -bond donor acidity) were determined in ionic liquid mixtures at 25 °C using UV−vis spectroscopy. ETN parameters obtained from absorbance of Reichardt’s dye within various mixtures of ionic liquid were observed to be higher than predicted values from ideal additive... 

Structural and molecular-microscopic properties of the solvatochromic probes 4-nitroaniline, 4-nitroanisole, and Reichardt’s dye were investigated in binary mixtures of ethylammonium propionate with methanol, ethanol, 1-propanol and 2-propanol. Solvatochromic parameters (α, hydrogen-bond donor acidity; β, hydrogen-bond acceptor basicity; π*, dipolarity/polarizability; ENT , normalized polarity parameter) in different binary mixtures of ionic liquid with molecular solvents were determined with UV–Vis spectroscopy. The ENT parameters show nearly ideal trends in all solvent mixtures, but the other parameters show different behavior in the mixtures. The π* parameters show a negative deviation... 

In this paper, a novel temperature-dependent multi-scale method is developed to investigate the role of temperature on surface effects in the analysis of nano-scale materials. In order to evaluate the temperature effect in the micro-scale (atomic) level, the temperature related Cauchy–Born hypothesis is implemented by employing the Helmholtz free energy, as the energy density of equivalent continua relating to the inter-atomic potential. The multi-scale technique is applied in atomistic level (nano-scale) to exhibit the temperature related characteristics. The first Piola–Kirchhoff stress and tangential stiffness tensor are computed, as the first and second derivatives of the free energy... 

In this paper, a numerical model is developed for the fully coupled hydro-mechanical analysis of deformable, progressively fracturing porous media interacting with the flow of two immiscible, compressible wetting and non-wetting pore fluids, in which the coupling between various processes is taken into account. The governing equations involving the coupled solid skeleton deformation and two-phase fluid flow in partially saturated porous media including cohesive cracks are derived within the framework of the generalized Biot theory. The fluid flow within the crack is simulated using the Darcy law in which the permeability variation with porosity because of the cracking of the solid skeleton...