Sharif Digital Repository

The purpose of this research is to introduce a heterostructure for Vertical Tunneling Field-Effect Transitors, calculating its band structure and finding the tight binding hopping parameters of its structure. To do this, we must first study different kinds of heterostructures and choose the most suitable one among them. In this research, we selected the three-layer graphene eSoM2-BN-Gr_h for its high on/off current ratio (〖10〗^6). To find the band structure, first we should construct unit cell and then find its crystal structure after relaxation. The lattice constant for graphene and is the same, but the lattice constant of graphene andeSoM2-BN-Gr_h is different . The number of atoms in the... 

NMR spectroscopy as a powerful technique is often used to investigate on structural and conformational studies on proteins and drug compounds. In this work, conformations and structural properties of drug compounds and some nucleoside derivations have been studied using advanced NMR techniques including H-H COSY, HMQC, HMBC and NOESY and quantum based calculations.Experimental analysis on Valsartan show that there are two simultaneous conformers (M and m) with unequal population in M-m type solvents and two stable conformers (N and n) in the N-n type solvents. As the results show, different intramolecular hydrogen bond is the reason for stability af all available conformers. In the... 

The spin – spin coupling constants have been calculated by the Gaussian 2009 program in order to study the nucleosides conformation. To study the effect of solvent, the calculations were performed in four solvent including water, DMSO, chloroform and Carbon tetrachloride.
Also, the comparison is done on two computing methods including DFT (B3LYP) and HF using 6-311++g** and 6-311g basis set.One bonding (1JC-H), two bonding (2JN-H, 2JC-H) and three bonging coupling constants (3JC-H) have been calculated for unpaired adenosine, thymidine and uridine molecules.Formation of intra-molecular hydrogen bond and electron pair repulsion, respectively, makes the compounds stable and unstable.... 

Understanding of the Molecules is the main purpose of the chemistry. Ab-initio molecular dynamics (AIMD) as a branch of the computational chemistry, tries to give us a deep comprehension of the molecule, and its chemical, physical and optical activities. This comprehension, relies on the accuracy of quantum mechanics, in addition to the speed of the classical mechanics. The mixing of the quantum mechanics and the classical mechanics could simulate activities of the atoms in the time-domain, provided the mixing is done with precaution. This, in turn, helps us to forecast the response of a molecule in different situations, and also translating the macroscopic phenomena in a nanoscopic... 

In many problems, the traditional elasticity cannot predict phenomenon such as nano-scale defects, surface effects, and stress concentration correctly. For example, analysis near the crack tip, dislocation and inhomogeneity shows inconsistent results because in this case values of stress go to infinity. Therefore for solving these kinds of problems, higher order continuum theories were introduced. The appearance of additional constants in the equations of motion can represent the atomic nature of materials. Furthermore, they can be utilized for determining properties of materials vibration with high frequency, granular materials, and polymers.First strain gradient theory introduced by... 

HTGRs are considered as 4th generation reactors which have prominent characteristics such as inherent safety, lower safety costs, High efficiency and high temperature applications. the most important challenges in developing these reactors is providing appropriate codes in design, simulating their performance and analysis of them. In this thesis, a japanese prismatic HTTR reactor has been selected as a reference reactor and the neurotic’s calculations implementation studied at cold zero power (CZP) and hot full power (HFP) states using DRAGON cell calculation codes and DONJON core computations. At CZP state, One group and two group radial & axial flux distribution, control rod critical... 

Radiation therapy is a treatment modality that is used in treatment of most newly diagnosed cancer patients. In this method the interaction of radiation with matter and their biological effects is used for cancer treatment. The energy and intensity of the radiation in radiotherapy should be considered in order to have a lethal effect on tumors. Linear accelerators are substitutes for previous methods of radiotherapy in all over the world. These machines can work in both electron and photon mode. The Monte Carlo technique has become ubiquitous in medical physics in the last 50 years. The range of applications is very broad in medical physics. The increased use of Monte Carlo techniques is... 

This thesis introduces and investigates a new kind of scheduling model, in which the total amount of computational resources to be allocated at each moment by the processor is constrained and upper bounded by a constant. The time for a task to be executed is also dependent on the computational resources, dedicated to it by the processor, assuming that the multiplication of the execution time by the dedicated computational resources is a constant for each job. We investigate various objective functions, such as minimizing the number of tardy jobs, minimizing maximum latency and etc, under varying constraints. The investigated objective functions are: a) Minimize number of tardy jobs b)... 

During years, supersymmetry has been a candidate for resolution of Higgs mass fine-tuning problem that is quadratic dependence of scalar mass radiative correction to UV-physics. So, supersymmetry phenomenology is of great importance. As accelerators have reached energy of 13 TeV in recent years and sparticles have not yet been observed, it is important to have a theory in hand, describing SUSY breaking dynamics with scale of SUSY breaking above the energies currently accessible to accelerators. As a result of mass-sum-rule constraint which holds in theories with spontaneous SUSY breaking at tree level and leads to light sparticles and even tachyonic directions, there are currently no... 

In this thesis, localization of a postulated noise from limited neutron detectors sparsely distributed throughout the core of a typical VVER-1000 reactor is investigated. For this purpose, developing a 2-D neutron noise simulator for hexagonal geometries based on the 2-group diffusion approximation, the reactor dynamic transfer function is calculated. The box-scheme finite difference method is first developed for hexagonal geometries, to be used for spatial discretisation of both 2-D 2-group static and noise diffusion equations. Using the discretised static equations, a 2-D 2-group static simulator (HEXDIF-2) is developed which its results are benchmarked against the well-known CITATION... 

Since the number of Internet users for the services such as e-applications is increasing rapidly, authentication constrains more latency as well as load to the system. It is due to large number of users whose identity needs to be checked and compared individually, and the number of simultaneous authentication requests in a specific time. To solve the stated issues, this thesis proposes a new definition of group authentication and describes group authentication protocols. Group authentication is the verification of identity of multiple requests of users at the same time. In this protocol, the authentication server inputs the multiple authentication requests in a function, and then applies... 

Most of the nuclear codes used equivalence between a homogeneous and heterogeneous region to calculate resonance shelf-shielding. when fuels are together in a lattice arrangement, As a good approximation in the resonance shelf-shielding calculation, one could only consider a single fuel lump and consider the effect of neighbor fuels with a correction factor, i.e. the Dancoff coefficient. So far, several methods have used for calculating the Dancoff coefficient, but accuracy of these methods did not improved. In this thesis a computer program (MCDAN-3D) is developed for calculation of the multi-dimension and multi-group black and gray Dancoff coefficient, based on Monte Carlo, escape... 

In this thesis, kinematic, dynamic modeling and simulation, and control of SQ15-06N industrial robot have been presented. This robot is mostly used in the painting industry. Studying the robot requires familiarity with the robot programming and the hardware used in the robot. In this research, robot characteristics such as repeatability, load carrying capacity and accessibility have been investigated. The principles of industrial robot programming and robot programming language have been studied. The use of simulation software is common due to cost savings, reduced time, no need for robots and controllers, and the ability to test programs in a virtual environment. For this purpose, the... 

One of the main purposes of this project is to propose an efficient and stable algorithm of a semi-discretized formulation for compositional simulation of oil reservoirs. In this algorithm, all the equations including both mass balances and equilibrium equations are solved simultaneously. The gradient terms are discretized by the Finite Volume Method (FVM). The resulting Differential Algebraic Equation, the so-called DAE, are solved by MATLAB functions. Another novel technique developed, handles each block equations set, separately. In this block-by-block scheme, there are two set of equations; the primary (mass balance) and secondary (equilibrium) equations. In the primary ones, the... 

By employing first principles density functional theory-based (DFT) molecular dynamics (MD), the influences of dangling and floating bonds as well as distorted tetrahedral bonds are studied on the mechanical, physical, and electronic properties of amorphous Si (a-Si). For further examination of the effects of these geometrical defects, two distinct amorphous samples, namely as-quenched and annealed are generated and examined. To verify the validity of the representative cells, the obtained radial distribution function, pair correlation function, and cohesive energy are compared with those corresponding results presented in the literature. Moreover, the surface energy is calculated at final... 

After discovery of superconductivity in 1911 people try to find superconductors with higher Tc. High Tc superconductivity in cuprates and iron based superconductors was discovered in 1986 and 2008 respectively. However, there is not any unit theory for high Tc superconductivity in cuprates or iron based superconductors. Study of electronic and phonon structures of high Tc superconductor compounds can lead to find theory of high Tc superconductivity.
In this dissertation electronic structure of Ba1-xKxFe2As2, which belongs to class of 122 of iron based superconductor, under potassium doping x=0,0.5,1 has been studied. To this end ab-initio method and Density functional theory have been... 

Due to the increasing need of use of drugs and insufficient efficiency of conventional methods, drug delivery systems has gathered a lot of interests. There are different systems existing for controlled drug delivery, among which is implementation of hydrogel microparticles (microgels) as carriers with high potential. The most important factor in these systems is size distribution of drug-carrying microgels and a narrow size distribution leads to a controlled and suitable release. Due to unique characteristics of microfluidic systems, significant focus has been placed on them nowadays for production of microgels with suitable morphology and narrow size distribution. Therefore, in this study... 

For half a century, the problem of extracting the components of the nonlocal moduli tensor of anisotropic materials has been remained unsolved. In the present work, for the first time, the solution of this problem is proposed and the components of nonlocal moduli tensor are obtained for close-packed crystals, i.e. face center cubic or hexagonal closed packed. To this end, new distinct nonlocal kernel functions which have the characteristics of discrete atomistic Green’s functions in the stress space are obtained through consideration of the nonlocal dispersion relations. Each of dispersion relations are associated with certain directions and are combined with ab initio Density Functional... 

Nuclear engineering simulation requires computer codes which are capable of particle transportation and presenting valid answers. The Monte Carlo method is one of the particle transportation methods and the MCNP code is also a common and efficient code using Monte Carlo method. We usually come across statistical errors in Monte Carlo simulation for reducing which a number of methods have been presented which are called variance reduction methods. In simulating deep penetrating problems, analog Monte Carlo method is weak which leads to considerable error. The chosen variance reduction method for this study is the one which uses adjoint flux. In this study, a 3D deterministic transport code... 

One of the ways to enhance the safety and economic performance of nuclear power plants, is to choose an appropriate policy for arrange the reactor fuel assembly in the beginning of each cycle. There are variety of ways to optimize the layout of the fuel in the reactor core, but to achieve more than one goal, choosing multi-objective method can be used.One of the intelligent optimization methods is the genetic algorithms that emulate nature of biological processes and can be used to optimize two or more of the target.The goals of this research is to increase the neutron multiplication factor is to make maximum use of the fuel in the reactor and maintain the radial power peaking factor for...