Sharif Digital Repository

Core/shell structure of ZnO nanowires coated with a monolayer of TiO 2 is investigated using Density Functional Theory (DFT). The electronic states of the semiconductor is calculated and compared before and after coating of the TiO2 monolayer on a ZnO [101 0] surface. The effect of TiO2 coating induce surface states changes and shifts the conduction and valence band edges to higher energies. Our results, in qualitative agreement with the experimental work of Matt Law et al. (J. Phys. Chem. B, 110, 22652), show an increase in open circuit voltage and a decrease in short circuit current in ZnO/TiO2 core shell dye sensitized solar cells. Regarding the semiconductor density of states (DOS), TiO2... 

One of the most important biological components is lipid nanobio membrane. The lipid membranes of alive cells and their mechanical properties play an important role in biophysical investigations. Some proteins affect the shape and properties of the nanobio membrane while interacting with it. In this study a multiscale approach is experienced: first a 100ns all atom (fine-grained) molecular dynamics simulation is done to investigate the binding of CTX A3, a protein from snake venom, to a phosphatidylcholine lipid bilayer, second, a 5 micro seconds coarse-grained molecular dynamics simulation is carried out to compute the pressure tensor, lateral pressure, surface tension, and first moment of... 

Propane dehydrogenation was carried over a commercial Pt-Sn/γ-Al 2O3 catalyst at atmospheric pressure and reaction temperatures of 580, 600, and 620°C and WHSV of 11 h-1 in an experimental tubular quartz reactor. Propane conversions were measured for catalyst time on stream of up to nine days. The amounts of coke deposited on the catalyst were measured after one, three, six, and nine days on stream using a thermogravimetric differential thermal analyzer (TG-DTA) for each reaction temperature. The coke formation kinetics was successfully described by a coke formation model based on a monolayer-multilayer mechanism. In addition, catalyst deactivation was presented by a time-dependant... 

We investigate the structure and electronic properties of phosphatidylcholine (PC) under different degrees of hydration at the single-molecule and monolayer type level by linear scaling ab initio calculations. Upon hydration, the phospholipid undergoes drastic long-range conformational rearrangements which lead to a sickle-like ground-state shape. The structural unit of the tilted gel-phase PC appears to be a water-bridged PC dimer. We find that hydration dramatically alters the surface potential, dipole and quadrupole moments of the lipids and consequently guides the interactions of the lipids with other molecules and the communication between cells  

Abstract: A novel simple synthetic procedure for improving cell efficiency and reducing the production cost of TiO2 dye-sensitized solar cells (DSSCs) by modification and optimization of homemade formulated paste is reported. This is achieved in terms of morphological manipulation of deposited monolayer TiO2 films by controlling three processing parameters of paste formulation. These parameters are tailored to obtain a paste with proper viscosity suitable for spin-coating technique and to achieve uniform, homogeneous, and crack-free films with good connections between TiO2 grains and porous structure. Photovoltaic measurements show that TiO2... 

Hydrostatic pressure is one of the most fundamental and common mechanical stimuli in the body, playing a critical role in the homeostasis of all organ systems. Kidney function is affected by high blood pressure, namely hypertension, by the increased pressure acting on the glomerular capillary walls. This general effect of hypertension is diagnosed as a chronic disease, but underlying mechanistic causes are still not well understood. This paper reports a portable and adaptive device for studying the effects of hydrostatic pressure on a monolayer of cells. The fabricated device fits within a conventional incubation system and microscope. The effects of various pressures and durations were... 

Hydrostatic pressure is one of the most fundamental and common mechanical stimuli in the body, playing a critical role in the homeostasis of all organ systems. Kidney function is affected by high blood pressure, namely hypertension, by the increased pressure acting on the glomerular capillary walls. This general effect of hypertension is diagnosed as a chronic disease, but underlying mechanistic causes are still not well understood. This paper reports a portable and adaptive device for studying the effects of hydrostatic pressure on a monolayer of cells. The fabricated device fits within a conventional incubation system and microscope. The effects of various pressures and durations were... 

The fabrication of the C6N7 monolayer [Zhao et al., Sci. Bull. 66, 1764 (2021)] motivated us to discover the optical, structural, mechanical, and electronic properties of the C6N7 monolayer by employing the density functional theory (DFT) method. We find that the shear modulus and Young's modulus of the C6N7 monolayer are smaller than the relevant values of graphene. However, Poisson's ratio is more significant than that of graphene. Applying the PBE (HSE06) functional bandgap of the C6N7 monolayer is 1.2 (1.97) eV, and the electronic dispersion is almost isotropic around the Γ point. C6N7 is more active in the ultraviolet region as compared to the visible light region. This study provides... 

To improve the efficiency of electrochemical processes for environmental remediation, we present a new type of hybrid nanomaterials based on leaf-like copper-based quaternary transition metals and spongy monolayer graphene. To demonstrate the functionality of the hybrid electrocatalyst, fast and competent electrooxidation of water and glucose is shown. The mechanism of improved catalysis is ascribed to the synergetic catalytic effect of quaternary Cu-Ni-Fe-Co alloy with dendritic morphology along with the highly conductive and spongy structure of the graphene monolayer. It is shown that water oxidation can be performed at a low overpotential of 315 mV to reach a current denisty of 100 mA... 

In this paper, oil recovery and permeability reduction of a tight sandstone core sample in miscible CO2 flooding processes due to asphaltene deposition were studied using an Iranian bottom hole live oil sample in order to distinguish between the mechanical plugging and adsorption mechanisms of asphaltene involved in the interfacial interaction of the asphaltene/mineral rock system. A novel experimental method was designed and proposed to measure the amount of deposited asphaltene due to different mechanisms using the cyclohexane or toluene reverse flooding and spectrophotometer. In this work, the bottom hole live oil sample was injected first to a long core and then CO 2 injection was... 

In this paper, some important circuit parameters of a monolayer armchair graphene nanoribbon (GNR) field effect transistor (GNRFET) in different structures are studied. Also, these structures are Ideal with no defect, 1SVGNRFET with one single vacancy defect, and 3SVsGNRFET with three SV defects. Moreover, the circuit parameters are extracted based on Semi Classical Top of Barrier Modeling (SCTOBM) method. The I-V characteristics simulations of Ideal GNRFET, 1SVGNRFET and 3SVsGNRFET are used for comparing with SCTOBM method. These simulations are solved with Poisson-Schrodinger equation self-consistently by using Non- Equilibrium Green Function (NEGF) and in the real space approach. The... 

We report on charge transport across self-assembled monolayers (SAMs) of short tau peptides by probing the electron tunneling rates and quantum mechanical simulation. We measured the electron tunneling rates across SAMs of carboxyl-terminated linker molecules (C6H12O2S) and short cis-tau (CT) and trans-tau (TT) peptides, supported on template-stripped gold (AuTS) bottom electrode, with Eutectic Gallium-Indium (EGaIn)(EGaIn) top electrode. Measurements of the current density across thousands of AuTS/linker/tau//Ga2O3/EGaIn single-molecule junctions show that the tunneling current across CT peptide is one order of magnitude lower than that of TT peptide. Quantum mechanical simulation... 

To evaluate the selectivity and efficiency of solid phase microextraction (SPME) fiber coatings, synthesized by sol-gel technology, roles of precursors and coating polymers were extensively investigated. An on-line combination of capillary microextraction (CME) technique and high performance liquid chromatography (HPLC) was set up to perform the investigation. Ten different fiber coatings were synthesized in which five of them contained only the precursor and the rests were prepared using both the precursor and coating polymer. All the coatings were chemically bonded to the inner surface of copper tubes, intended to be used as the CME device and already functionalized by self-assembly... 

A new technique for preparation of an unbreakable solid-phase microextraction (SPME) fiber, using sol-gel technology is developed. Primarily, an ultrathin two-dimensional intermediate film was prepared by hydrolysis of 3-(trimethoxysilyl)-1-propanthiol self-assembled monolayer grafted onto gold, then a stationary phase by electrodeposition of 3-(trimethoxysilyl) propylmethacrylate as a precursor, tetramethyl orthosilicate and polyethylene glycol as a coating polymer was produced. The scanning electron microscopy images revealed that the new fiber exhibits a rather porous and homogenous surface. The thermal stability of the fabricated fiber was investigated by thermogravimetric analysis. The... 

In this work a novel unbreakable sol-gel-based in-tube device for on-line solid phase microextraction (SPME) was developed. The inner surface of a copper tube, intended to be used as a high performance liquid chromatography (HPLC) loop, was electrodeposited by metallic Cu followed by the self assembled monolayers (SAM) of 3-(mercaptopropyl) trimethoxysilane (3MPTMOS). Then, poly (ethyleneglycol) (PEG) was chemically bonded to the -OH sites of the SAM already covering the inner surface of the copper loop using sol-gel technology. The homogeneity and the porous surface structure of the SAM and sol-gel coatings were examined using the scanning electron microscopy (SEM) and adsorption/desorption... 

In this work, a new model based on the multilayer adsorption kinetic mechanism and four material balance equations for oil, asphaltene, gas, and water phase has been developed to account for asphaltene deposition in porous media under dynamic conditions and the model was verified using experimental data obtained in this work and also with those reported in the literature. The results showed that the developed model based on multilayer adsorption kinetic mechanism can correlate more accurately the oil flooding experimental data in comparison to the previous models based on the mechanical plugging mechanism, in particular in carbonate core samples. Also, a series of experiments was carried to... 

We propose and theoretically evaluate a plasmonic light trapping solution for thin film photovoltaic devices that comprises a monolayer or a submonolayer of wavelength-scale silver particles. We systematically study the effect of silver particle size using full-wave electromagnetic simulations. We find that light trapping is significantly enhanced when wavelength-scale silver particles rather than the ones with subwavelength dimensions are used. We demonstrate that a densely packed monolayer of spherical 700 nm silver particles enhances integrated optical absorption under standard air mass 1.5 global (AM1.5G) in a 7 μm-thick N719-sensitized solar cell by 40% whereas enhancement is smaller... 

We present a new dandelion-like TiO2 spheres by a modified hydrothermal method for manufacture of dye-sensitized solar cells (DSSCs). This construct is composed of numerous nanowires for employment as the scattering layer of DSSCs. Such morphology is produced by nucleation-growth-assembly mechanism. The size of the dandelion-like spheres and their morphology can be tailored by controlling the processing parameters of the modified hydrothermal process. TiO2 nanoparticles with narrow size distribution are also synthesized by hydrothermal route for the active layer of DSSCs. The nanoparticles show pure anatase phase with average size of 40 nm, whereas the dandelion-like TiO2 spheres are pure... 

The light scattering and harvesting effects in dye-sensitized solar cells (DSSCs) is studied by controlling morphology, phase composition, and thickness of monolayer and double-layer TiO2 photoanode electrodes. The starting materials for preparation of TiO2 cells, including 25 nm mesoporous anatase nanoparticles, 200 nm anatase microspheres, 10 µm dandelion-like rutile particles and 40 nm nanoparticles containing 80% anatase-20% rutile, are synthesized by evaporation-induced self-assembly, sol-gel, and hydrothermal processes. It was found that the mesoporous anatase nanoparticles may improve light harvesting and dye-sensitization due to their high surface area and small particle size,...