Sharif Digital Repository

Computational chemistry is used to study solvent and substituent effects on kinetics and mechanism of some organic reactions. It also is used to study enzyme reactions and enzyme structures. Organic reactions were studied by ab initio quantum mechanics and Monte Carlo simulations. The enzyme studies were done by QM/MM and MD methods in Lund University. The studied organic reactions are 1) Reactions of hydroxylamine and aminoxide anion with methyl iodide. 2) Rearrangement of allyl p-tolyl ether. 3) Reactions of 1,4-Benzoquinone with Cyclopentadiene and Cyclohexadiene derivatives and reaction of cyclopentadiene and vinyl acetate. In the enzyme studies the catalytic reaction of Glyoxalase... 

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... 

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... 

With the increasing development of the pharmaceutical industry and producing drugs with specific performance, its transfer into cells is also very important. Cell membranes are effectively impermeable to hydrophilic compounds unless the permeation is facilitated by dedicated transport systems. This means that many hydrophilic compounds, including many promising drug candidates, fail to reach their intracellular target because they cannot spontaneously cross lipid membranes. As a consequence, there is much interest in finding ways to facilitate the transport of molecules across cell membranes. Cell-penetrating peptides (CPPs) in particular have shown much promise as potential delivery agents... 

Since the computation of human life is in progress rapidly, we need to offer new concepts in Computational Theory, to obviate these needs. One of these concepts are hypercomputation and hypercomputers, which draw lots of attention in recent years. In this thesis, we study hypercomputaion and hypercomputers in more details.First, we briefly review Computational Theory principles and hypercomputation. After that, we provide and explain about some hypercomputers models and their computational power. After a detail description of interactive computation, as one of the models of hypercomputation, we propose our “Consistent Persistent Turing Machine,” as a model of hypercomputer for interactive... 

To date various commercial systems were used in the gait analysis area. These systems have some difficulties for clinical use, such as being indwell, making trouble in movement and high prices. The Kinect sensor does not have problems of these systems. If the error of sensor is acceptable, Kinect sensor is a suitable choice for application in clinics. The possibility of utilization of the Kinect sensor as a gait analysis system has been studied in this research. The sensor errors in calculation of gait parameters for lower limb joints angle were computed. In previous researches the Kinect sensor error has been calculated for upper limb joints angle and the subject was standing motionless in... 

In this thesis, a Segmented Gama Scanning System for measuring total activity of the low/intermediate level radioactive waste drums is designed and a prototype 3-segmented commercial system is manufactured by using NaI detectors. The optimum distance of detector from drum surface and the optimum number of detectors on reconstruction of the radioactivity of the waste drum were studied by MCNP simulations. In addition, the effects of inhomogeneous distribution of radioactivity, the addition of lead filters to detectors, the change in collimator length and the asymmetrical placement of a drum on the rotary plate were also examined by the MCNP calculations. In the absence of a real radioactive... 

The present ph.D. thesis consists of three sections including the static calculation, neutron noise calculation and neutron noise source unfolding in VVER-1000 reactor core. The multi-group, two dimensional neutron diffusion equations and corresponding adjoint equations are solved in the static calculation. The spatial discretization of equations is based on Galerkin Finite Element Method (GFEM) using unstructured triangle elements generated by Gambit software. The static calculation is performed for both linear and quadratic approximations of shape function; baesd on which results are compared. Using power iteration method for the static calculation, the neutron and adjoint fluxes with the... 

Nowadays, multifunctional two-dimensional (2D) nanostructured materials due to their important role in biomedical and nanotechnological developments have gained the attention of many engineers and scientists with a wide spectrum of disciplines. The present work aims to provide an accurate description of the tensile behavior (from the initial unloaded state through axial strain of about 0.25) of the planar as well as low-buckled stanene and to capture their ideal strength in armchair- and zigzag-directions. Stanene is 2D hexagonal lattice which belongs to D6 hcrystal class having a six-fold rotational symmetry. For an accurate description of anisotropic response of such hyperelastic materials... 

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... 

The existance of Dark Matter (DM)has been proved by cosmological and astronomical observation. Yet, all the evidences are based on gravitational effects. It is plausible that DM has a gravitational nature. Any creature with a pure gravitational essence has a chance to bea DM candidate. Primordial Black holes are formed from the density perturbations that are induced by the quantum fluctuations of the vaccum during the inflationary expansion. It is probable that these creatures are the solution of DM problem. By holding the power spectrum that generates the abundance of PBH with the one resulting from observation based on the presumed inflationary model in common, considering the... 

In this thesis, the use of jet-engine for oil well fire fighting which is a latest in kind is described and analyzed. For this purpose, more familiarization with this system and some knowledge’s such as hydrodynamics characteristic of nominated area, traditional ways of fire fighting in region, different types of jet engines available type of offshore vessels, type of flame and their characteristic are required, which after studying and analyzing above fields in details, the use of turbojet motors and barge has been chosen for the case to obtain optimum specification os this turbojet motors and required dimensions of barge Some information about oil well shuch as, fluid output, speed rate... 

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... 

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... 

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... 

In radiotherapy, dose calculation is one of the most important stages that should be carefully done for patient treatment planning. Dose calculation methods have been developed from early dose algorithms that used analytical methods to relatively recent high precision monte carlo methods.Monte carlo methods while very accurate in dose estimations usually suffer from long computation time. In the recent time the emphasis for reduction of the computation time has been focused on software techniques as well as on hardware technology development. One example of hardware development has been graphic processing unit (GPU) which was introduced in 2006 by the Nvidia to accelerate the processing and... 

The Electron Paramagnetic Resonance(EPR) is a retrospective and accurate dosimetry method to measure irradiated-induced radical population in the matter for determination the induced dose in the matter. The dose uncertainties will be about 1 percent. in the first stage of the present research, the response of EPR system to a reference sample has been measured. Then, responses due to the other samples has been compared with it and the secondary sample dose has been calculated. The reference sample usually is alanine. Unlike the perturbation theory forecast,the EPR signal intensity response to dose for alanine is not linear. In this thesis, first, the alanine samples (with pellet form) have... 

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... 

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...