Sharif Digital Repository

This thesis is divided into three parts: In part I, interactions of neutral and anionic forms of histidine with coinage metal nano clusters M3 (M = Au, Ag and Cu) are investigated. Results demonstrate that nonconventional M…H-O hydrogen bonds and M-X bonds (X = N, O) play stabilization roles in interactions of histidine and metal nano clusters. Presence of negative charge in ligand leads to increase of binding energy of complexes. In the next step, the effects of coinage metal nano clusters on the gas-phase acidity of weak organic acid (histidine) have been explored. The acidity of isolated histidine is compared with the acidity of its Au3–, Ag3– and Cu3–complexed species. Moreover, pKa... 

This thesis is divided into three parts: In part I, conformational properties of neutral, anionic, cationic and zwitterionic forms of glutathione tripeptide were investigated by means of DFT-B3LYP method with 6-31+G (d,p) basis set. Results show that glutathione is a very flexible molecule and its conformational energy landscape is strongly influenced by forming intramolecular hydrogen bond and its charge. Conformation of each amino acid in glutathione tripeptide depends on its orientation within the peptide sequence in addition to the conformation of other amino acids within the chain. Investigation of intramolecular hydrogen bonds in these conformers by means of AIM analysis demonstrates... 

Nowadays, various policies are adopted by transportation managers and planners. These policies aim to improve system performance, reduce user costs, control and reduce air pollution, reduce noise pollution, and ultimately reduce congestion. A set of these policies in the form of transportation demand management is presented in the literature. A common way to find the effect of a policy on user behavior is to use questionnaires. Other causal inference models have been proposed in disciplines such as statistics, political science, marketing science, epidemiology, and psychology. The purpose of these models is to find the causal effect of an intervention (treatment) on a system. These studies... 

The fast-growing development of engineering and medical sciences leads to the diagnosis and treatment of diseases with higher accuracy and in the early stages of the disease. Medical imaging systems are considered as a crucial and effective tool in this field that based on the principle of technology used, are able to image various tissues with high quality. In recent years, photoacoustic imaging has attracted the attention of many researchers and engineers, because it able to image different tissues with good resolution and penetration depth non-invasively and without the use of ionizing radiation. The photoacoustic system response is a low-pass filter that passes only low-frequency... 

The main objective of all managers of the economic organizations, manufacturing and industrial companies and service providers is to take steps toward improvement and effective use of different resources like workforce, capital, materials, energy and information. To attain the desired productivity, managers have to observe requirements such as establishment of a working organizational structure, effective implementation methods, safe equipment and tools, balanced working atmosphere and qualified human force as the most important factor. Therefore productivity culture should be publicized throughout the organization, and human force should be considered as the main component of this process.... 

In this thesis the hourly concentration of different gaseous air pollutants in Tehran is modeled using Land Use Regression (LUR) and Artificial Neural Network, separately. Both models are provided with the same set of input data; the first step is to find these data. Since traffic affects air pollution, information about traffic conditions is one of the main inputs in air pollution modeling. Therefore, to obtain traffic information, in this thesis, first a novel method is developed to extract and analyze Google Maps traffic data. In this method, image processing is used along with the Geographic Information System (GIS) to count the number of pixels of different traffic colors for each road... 

Briefly in this thesis, these subjects have been investigated: In recent years, water is used as a solvent instead of an organic solvents have become more and more important due to cheap and environmental consideration. In this context, preparation of quinoxaline, pyrrole, new 1,4-dihydropyridine and reduction of imine to amine with 1,4-dihydropyridine derivatives as the reducing agents with the use of one-pot multicomponent reaction have been reported. The existence of several hydrogen bonding groups (NH) in the new dihydropyridines they acts as biologically active compounds in the forthcoming years. In continuation, oxidation of thiols to disulfides in the presence of NBS and NCS and... 

This thesis contains four chapters. In first chapter the role of water in organic reactions as a ecofriendly solvent, computational chemistry and dynamic nuclear magnetic resonance were studied. In the second chapter synthesis of new 4-hydroxy pyrrole derivatives in water were reported. For the synthesis of these compounds arylglyoxal derivatives, 1,3-dicarbonyl compounds and ammonium acetate were used. The reaction conditions are very mild. The third chapter contains the synthesis of new (4 or 5)-Aryl-2-aryloeil-(1H)-imidazole compounds in aqueous media. We also investigated the tauto-isomerisation of isomeric imidazoles during this reaction using DNMR technique. In forth chapter a... 

In recent decades, nano-structured materials have been allocated specific position for wide use in various fields. The nano-diamonds has attracted the attention of many researchers. The inherent characteristics of a diamond like spherical structure of nanoparticles and carbon atoms which have used their full capacity in the chemical bonds,also the same surface as the radiography particles which have empty orbital, provides an ability to perform a variety of surface modification on the particle . This article introduces the nanocomposites based on polymer, constituents specification and discuss properties of nanocomposites after mixing components together. Lots of studies was on... 

In this thesis, heterogenous catalysts based on magnetic nanoparticles were synthesized. In these catalysts, magnetic nanoparticles were coated with defferent fuctional groups to produce a catalyst with magnetic properties which is easily separated from the reaction medium. The structure of synthesized catalyst was characterized using techniques such as transmission electron microscopy (TEM), scanning electron microscope (SEM), Fourier transform infrared spectroscopy (FTIR), and CHNS elemental analysis. Easy preparation, low cost, biodegradability and high thermal stability are advantages of these catalysts. At the end, the catalytic properties of resulted catalysts were investigated in many... 

This thesis contains two parts .In the first part a catalyst such as AlCl3/Al20 has been demonstrated to catalyze Michael addition reaction of amines to a,�- unsaturated compounds with high yields , short reaction time and under solvent-free condition.The Michael addition to a,�- unsaturated compounds produces quantitively the mono addition products.The next part is about olefins epoxidation . Alkene epoxidation is a useful reaction in organic synthesis. Epoxides play an important role in industrial intermediates for the production of fine chemicals as well as pharmaceuticals .The hydrogen peroxide has been used as an oxidant because it is considered as an economical and appropriate reagent... 

The method of nonlinear time history analysis is well known as one of the most accurate techniques in seismic analysis of structures. However, this method needs much effort in terms of required data and computational cost. Within the time constrains of design consulting firms, more simple analysis tools are also desirable. One of the simple methods which have been gaining ground, as an alternative to time history analysis, is nonlinear static pushover analysis. In this method, the capacity curve of the structure with respect to the roof displacement is established. In nonlinear static pushover analysis, disproportionate increases in the roof displacement and even outright reversals the... 

Enanthioselective synthesis of biological molecules are so important in synthetic chemistry, and because of their biological activities, β-amino carbonyl compounds have earned so much attention in this area of chemistry. Mannich reaction is a classical method for synthesis of these molecules. The Mannich reaction is a three-component reaction between an enolizable CH-acidic carbonyl compound, an amine, and an aldehyde producing β-amino carbonyl compounds. But acidic or basic difficult circumstances, long reaction time, low yield and enantioselectivity, are the drawbacks of classical methods. In this project, we used titania-based solid acid as an enantioselective catalyst to overcome these... 

Nowadays, pile usage in construction of deep foundations has increased significantly, instead of shallow foundation in areas that shallow foundations doesn’t provide enough bearing capacity and measuring the velocity and acceleration due to pile driving is very important. Because, all responses of building and individuals located near the pile driving site influenced by these three parameters: pile vertical displacement, peak particle acceleration (PPA) and peak particle velocity (PPV). One can estimates these important parameters by numerical analysis of pile driving process in different distances and depths to determining the effect of pile driving. Compared values obtained from numerical... 

Cardiovascular diseases are the leading cause of death globally so early diagnosis of them is important. Many researchers focused on this field. First signs of cardiac diseases appear in the electrocardiogram signal. This signal represents the electrical activity of the heart so it’s primarily used for the detection and classification of cardiac arrhythmias. Permanent monitoring of this signal is not possible for specialists so we should do this by means of Artificial Intelligence. In this thesis, we use recurrent neural networks to classify electrocardiogram’s arrhythmias. This deep learning method, use two sources of data to learn from. The first part of data is global for everyone and the... 

Topological defects are interesting phenomena which can be observed in ordered phases such as oriented active fluids or nematic liquid crys¬ tals. Topological defects are determined by the overall structure of the director field in an active fluid in nematic phase and by exerting force to the units of the active particles they can interact or cause motion in the environment. Studying them as particles with dynamical equations, instead of studying the director field of the nematic environment, would provide us the power to study the characteristics of their motion. The equations of motion for multi¬defect systems have been previously stud¬ ied and in this work we focus on the chaotic... 

One of the most important factors that make breast cancer such a dangerous and deadly disease is its hidden. One of the most important methods of revealing this disease is imaging. There are different types of imaging to reveal cancerous tissues (tumors), such as ultrasound, mammography, X-ray, etc. Ultrasound imaging is a cheap, convenient and accessible imaging. The aim of this project is to provide a breast cancer detection system that uses the images taken with this method according to the characteristics of ultrasonic imaging. Regarding cancer diagnosis, doctors identify the tumor with the help of their personal experience, which is based on the characteristics of the tumor image. In... 

Radio waves can penetrate through walls and various scattering environments, allowing us to communicate with mobile phones within buildings or use wireless waves to transfer data from one room to another despite physical obstacles. Radio signals, especially at lower frequencies, are highly effective in traversing such environments. However, the ability to penetrate walls does not imply the ability to "see through" them. In this thesis, we focus on examining the development and improvement of imaging techniques in the presence of walls. The aim is to present the concept of imaging through walls in a comprehensible manner for researchers and enthusiasts, facilitating the development and... 

Assessing the importance of components within urban road networks for implementing managerial actions such as control policies, periodic maintenance, and safety enhancements is crucial. Identifying critical intersections plays a vital role in achieving this goal, a topic that has received relatively less attention in the literature. By critical intersections, we refer to intersections whose failure significantly reduces the structural and functional efficiency of the urban road network. The methods proposed for assessing the importance of intersections can be categorized into two main groups. The first group consists of methods based on network science and graph theory, which primarily... 

One of the ultimate goals in robotics is to design autonomous robots. Among other things, this means a robot has to be able to plan its own motion. To be able to plan a motion, a robot must have some knowledge about the environment in which it is moving. Some of this information can be provided by a floor plan. For other information the robot will have to rely on its sensors. In this thesis, we consider that the environment is unknown for the robot. So, the robot uses weak sensor to planning its motion. The sensor can distinguish between colors. The robot can follow the colors. Therefore, we need to specify the umber of colors in which the robot can navigate by them. We propose an efficient...