Sharif Digital Repository

The ever-increasing growth of nano-technology has elevated the necessity for development of new computational methods that are capable of evaluating large systems at nano-scale. The existing techniques, such as the molecular dynamics, lack the ability to simulate large systems of practical size and time scales. In order to provide a realistic simulation of large models, the multi-scale methods such as coarse-graining, have therefore become very popular. The coarse-grained models have mostly been used to simulate large biomolecules, such as proteins, lipids, DNA and polymers. In this paper, the Iterative Boltzmann Inversion (IBI) coarse-graining technique is applied to FCC nano-crystals; the... 

In this article, a new mixed finite element formulation is presented for the analysis of two-dimensional compressible solids in finite strain regime. A three-field Hu–Washizu functional, with displacement, displacement gradient and stress tensor considered as independent fields, is utilized to develop the formulation in spatial configuration. Certain constraints are imposed on displacement gradient and stress tensor so that they satisfy the required continuity conditions across the boundary of elements. From theoretical standpoint, simplex elements are best suited for the application of continuity constraints. The techniques that are proposed to implement the constraints facilitate their... 

In this paper, a continuum–atomistic multi-scale method is presented in modeling the nonlinear behavior of nano-materials under large deformation. In order to identify an appropriate strain energy function for crystalline nano-structures with different percentages of spherical voids, the hyperelastic method is employed for specimen whose behavior is determined based on the molecular dynamics analyses. In the atomistic level, the EAM many-body potential is employed to model the interactions between the atoms of Al RVEs. The atomistic strain energy density curves and surfaces are generated by applying the uniaxial, biaxial and simple shear deformations to the boundaries of RVEs. The material... 

In this paper, a hierarchical multi-scale technique is developed to investigate the thermo-mechanical behavior of nano-crystalline structures in the presence of edge dislocations. The primary edge dislocations are generated by proper adjustment of atomic positions to resemble discrete dislocations. The interatomic potential used to perform atomistic simulation is based on the Finnis-Sinclair embedded-atom method as many-body potential and, the Nose-Hoover thermostat is employed to control the effect of temperature. The strain energy density function is obtained for various representative volume elements under biaxial and shear loadings by fitting a fourth order polynomial in the atomistic... 

A simple model is proposed to estimate the critical properties of alkanes-temperature, pressure, and volume. This model is dependent on normal boiling and molecular weight of hydrocarbons. The model has been expanded based on a Taylor series in the form of a polynomial function of normal boiling. Because methane has the simplest structure among hydrocarbons, this model has been calculated around methane. The coefficients of this model were assumed in the form of a linear function of molecular weight. These parameters can be obtained from regression between experimental results and results from this model. By a comparison of this model and previous models, it is shown that this model is... 

There are a number of Artificial In elligence (AI) algorithms for implementation of 'Blokus Duo' game. We needed an implementation on FPGA, and moreover, the design had to respond under a given time constraint. In this paper we examine some of these algorithms and propose a heuristic algorithm to solve the problem by considering intelligence, time constraint and FPGA implementation limitations  

The main aim of the present work was to collect and categorize anti-HIV molecules in order to identify general structure-activity relationships. In this respect, a total of 5580 drugs and drug-like molecules was collected from 256 different articles published between 1992 and 2010. An algorithm called genetic algorithm-pattern search counterpropagation artificial neural networks (GPS-CPANN) was proposed for the classification of compounds. In addition, the CART (classification and regression trees) method was used for construction of decision trees and finding the best molecular descriptors. The results revealed that the developed CPANN models and decision tree can correctly classify the... 

Selective oxidations of alkenes were investigated using molecular oxygen in aqueous solution under mild conditions. Colloidal gold nanoparticles are particularly versatile catalysts for oxidation reaction with exceptionally high efficiency and significant selectivity. Gold nanorods (Au NRs) exhibited a slightly enhanced activity compare to gold nanospheres  

A new high-speed spinning disk reactor (HSSDR) was proposed and tested successfully. In this regard, barium sulfate (BaSO4) nanoparticles were synthesized using reactive crystallization processes. In this reactor, the rotational disk speed was varied from 5000 to 15 000 rpm. The effects of various design and operating parameters such as the rotational disk speed, feed entrance radius, volumetric flow rate of feed solutions, supersaturation, and free ion ratio were investigated in detail. The mean particle size (MPS) and specifications of the synthesized barium sulfate were investigated using scanning electron microscopy combined with energy-dispersive X-ray spectroscopy and powder X-ray... 

To characterize the role of specimen disturbance and structure in the hydromechanical behavior of collapsible soils, two sets of wetting-induced collapse and suction-controlled triaxial tests were conducted on intact and reconstituted specimens of a loessial soil taken from a loess deposit in Gorgan, a city in the northeastern Golestan province of Iran. The testing approach used an advanced triaxial testing device that was specifically modified to control pressures applied to a soil specimen and to monitor and measure the amount of changes in volume and water content of the soil specimens during testing using highly sensitive digital sensors with an accuracy of 60.01 cm3. Results of the... 

Zeolite-based photocatalysts were prepared by the sol-gel and deposition methods. The photocatalysts were characterised by X-ray diffraction, nitrogen adsorption-desorption isotherms, FTIR spectroscopy, scanning electron microscopy and energy-dispersive X-ray spectrometry. The activity of the prepared photocatalysts was evaluated by the UV-induced degradation of acid blue 92, a textile dye in common use. The effect of various parameters, such as catalyst concentration, initial dye concentration, thiosulphate concentration and pH, on the rate and efficiency of the photocatalytic degradation of acid blue 92 was investigated. The results showed that each parameter influenced the degradation... 

The main aim of this study was to improve current efficiency and to obtain thicker coatings via aluminum oxide (Al2O3) addition to the chromium (Cr) (III) bath. Design/methodology/approach ‐ Pure Cr and nanocomposite Cr–Al2O3 coatings were electrodeposited from Cr (III) bath onto cathode copper substrates by conventional method. Dependence of current efficiency to current density, Al2O3 content and particle size were investigated. Findings ‐ Current efficiency increased with Al2O3 amount and decreased with Al2O3 particle size. Maximum current efficiency was achieved at 25 A/dm2 for pure Cr and 30 A/dm2 for composite coatings. Al2O3 bath content, current density and stirring rate increased... 

We present a method for high-order harmonics generation of N2 and CO molecules under two-color circularly polarized counter-rotating laser pulses at frequencies of and 2. Pulse envelope in this investigation is sin-squared and the intensity of each laser beam is with ten-optical cycle (o.c.). We show that an isolated pulse with a pulse duration shorter than 20 attosecond from the superposition of several harmonics can be generated. Both two-color linearly- and bicircularly-polarized laser pulses are considered. Our results have also been compared with the outcomes of the previous theoretical works as well as experiment observations. It is found that for CO molecule, the... 

Adsorption of human serum proteins (Albumin and total protein) onto high purity synthesis nano-hydroxyapatite (HA), Ca 10(PO 4) 6(OH) 2, has been studied in a wide temperature range by UV-visible spectrophotometer. Adsorption isotherm is basically important to describe how solutes interact with adsorbent, andiscriticalinoptimizing the use of adsorbent. Inthe present study, the experimental results werefitted tothe Langmuir, Freundlich, Temkin and Dubinin-Radushkevich (DR) models to obtain the characteristic parameters of each model and square of the correlation coefficients (R 2). According to the results, the DR isotherm model had the best agreement with the experimental data. The effect of... 

Functionalized magnetic core-zeolitic shell nanostructures were prepared by hydrothermal and coprecipitation methods. The products were characterized by Vibrating Sample Magnetometer (VSM), X-ray powder diffraction (XRD), Fourier Transform Infrared (FTIR) spectra, nitrogen adsorption-desorption isotherms, and Transmission Electron Microscopy (TEM). The growth of mordenite nanoparticles on the surface of silica coated nickel ferrite nanoparticles in the presence of organic templates was also confirmed. Antibacterial activity of the prepared nanostructures was investigated by the inactivation of Escherichia coli as a gram negative bacterium. A new mechanism was proposed for inactivation of E.... 

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... 

Photocatalytic reduction of p-nitrochlorobenzene was studied over aluminosilicate-based AgBr and AgBr-TiO2 photocatalysts which were prepared and characterized. The photoreaction was performed in the presence of LiBH4, which is a strong reducing agent, in the solution medium. A new mechanism is proposed for reduction of p-nitrochlorobenzene under photocatalytic conditions. The effect of pH, illumination source, LiBH4 concentration, temperature, catalyst dosage, and alcoholic scavengers was also studied. The results showed that the best efficiency was obtained over Ag/AgBr/TiO2/aluminosilicates at natural pH under UV light. We observed that the reaction yield was affected by changing the... 

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... 

As wind energy is becoming one of the fastest-growing renewable energy resources, controlling large-scale wind turbines remains a challenging task due to its system model nonlinearities and high external uncertainties. The main goal of the current work is to propose an intelligent control of the wind turbine system without the need for model identification. For this purpose, a novel model-independent nonsingular terminal sliding-mode control (MINTSMC) using the basic principles of the ultra-local model (ULM) and combined with the single input interval type-2 fuzzy logic control (SIT2-FLC) is developed for non-linear wind turbine pitch angle control. In the suggested control framework, the... 

In this work a double step algorithm is presented for the integration of equations governing the behavior of von Mises material in plastic limit. The isotropic and kinematic hardenings employed are of general type and the evolution of back stress follows the Armstrong-Frederick rule. Theoretical and numerical aspects are discussed in detail and a comparison is made with the classical backward Euler method