Sharif Digital Repository

The optimum wave functions and calculation method were obtained using a 24 factorial design. Based on preliminary experiences, the following four factors at two level was selected: electron correlation, triple-ξ valence shell, diffuse function and polarization function.
The wave functions for calculating gas phase 1H chemical shifts of primary and secondary alcohols were optimized using factorial design as multivariate technique. Gas-phase experimental 1H chemical shifts of 18 alcohols were used to establish the best levels of theory for obtaining 1H chemical shift, among them the new experimental values of 1H chemical shifts of 10 alcohols were obtained in our laboratory. HF/6-31G(d,p)... 

Iin this thesis, evaporation of droplets of a spray from a pressure-swirl injector in a sub-atmospheric combustion chamber is studied. The liquid used in this sudy is a hypergolic oxidizer, Dinitrogen Tetroxide, also known as NTO. The significance of this thesis is its application during the cold startup of a satellite thruster when only oxidizer is injected into the combustion chamber. The most important phenomemon in this stage which is also the focal point for this study, is the ‘Flashing’. In this phenomenon a liquid having a temperature above the boiling point of its own species (for the surrounding gas pressure) is present in the solution field. This state is a non-equilibrium state.... 

The liquid breakup analysis and spray characteristics measurement of atomizers are very essential for the numerical modeling of the primary atomization in combustion chambers. The rotary atomizers are used in many applications especially in small gas turbine engines as a fuel injection system. An experimental investigation of primary breakup dynamics and spray characteristics of rotary atomizers with high aspect ratio discharge channels are described. Four different rotary atomizers with round radial, round radial-axial, round radial tangential, and square radial discharge channels are studied. The purposes of this study are to identify the effect of channel orientation and its geometry on... 

In small turbojet engines, it is important to find a suitable fuel injector with good spray quality. However, the rotating fuel injection system can potentially provide high atomization quality without the high-pressure fuel pump through the centrifugal forces of the engine shaft. The spray characteristics of rotary atomization for small gas turbines can be investigated using a high-speed camera. To analyze the breakup process of the liquid column and liquid film, spray visualization tests should performed under varied test conditions.In this research, experimental study on liquid breakup process has performed in rotary atomizer of j402 turbojet engine with the name of slinger injector, to... 

In the contemporary pursuit of sustainable energy solutions to address the escalating demand for electrical power, a crucial focus lies on the exploration of renewable energies and the harnessing of wasted energy in industrial processes. This research contributes to this imperative by investigating active cooling methods, specifically employing jet impingement and spray techniques, for the cooling of thermoelectric generators and the recovery of wasted heat. The study empirically assesses three distinct cooling approaches, encompassing a heat pipe relying on free convective heat transfer with air, a heat pipe cooled by water jet impingement, and a heat pipe incorporating spray application.... 

Classical continuum mechanics fails to give an accurate solution near the crack tip, moreover, it implies that a solid is able to sustain an infinite stress at the Griffith-Inglis crack tips. Among other critical issues is the inability of classical approach to sense the size effect. For these reasons, for more in-depth understanding and accurate behavioral predictions, it is essential to develop some atomistic methods which properly accounts, not only for the structure but also the long and short range atomic interactions effectively. In this work the interaction of coated inhomogeneity and crack under polynomial loading is simulated by using the many body Rafii-Tabar and Sutton potential... 

In order to obtain more insight into the enzymatic oxygen-atom-transfer (OAT) process and elucidate the relation between the structure and function of the synthetic model complexes, new molybdenum and tungsten complexes containing different chelating ligands were systematically prepared and investigated. Herein, the cis-dioxo-molybdenum(VI) complexes with new aromatic dithiolene ligands, formulated as [MoO2(2,3ppdt)2]NR4 and [MoO2(3,4ppdt)2]NR4, (2,3ppdt= pyrido-2,3-pyrazine-2,3-dithiolato, 3,4ppdt= pyrido-3,4-pyrazine-2,3-dithiol and R= Et or Bu) were prepared and investigated by elemental analysis, IR, 1H NMR and UV-Vis spectroscopic methods. An OAT reaction of [MoO2(2,3ppdt)2]2– with PPh3... 

In this thesis, we have studied the ground state properties of one-dimensional many body electron systems using the extended Hubbard model. Following the important work of Tremblay and Davoudi, we have used the TPSC approach to derive explicit expressions for spin and charge response functions. The response functions are expressed in terms of the free response function χ_0 and local field factors U_cc and U_ss. The local field factors can be written in terms of the pair correlation functions. Also fluctuation-dissipation theorem allows us to write pair correlation functions in terms of the structure factors. In the first part of thesis, we study the ground state properties of the system by... 

In present research forming process of nanopowders, which is a part of powder metallurgy was investigated by molecular dynamics method. Powder metallurgy is a relatively new method for production of industrial parts by pouring powder into die and compaction to desired density. One can reach parts with higher quality and strength by decreasing size of powder’s particles and entering the nano scale. Particle with smaller size have higher specific surface and due more intensity to react. Classic methods for investigation of this process don’t cover the atomic scale effects, so using newer procedures such as molecular dynamics is highly recommended. In present research, at first compaction of... 

In this thesis, a coarse-grained multi-scale method for 2D crystallyn solids based-on finite element consepts has presented. In this method, both scales are atomic scale and similar to what we see in non-local QC method, the entire atomic structure will be intact. Accordingly, calculations of potential functions and forces in the domain will have the atomic accuracy. In the presented method to reduce the domain’s degrees of freedom, the classical finite-element meshing concept to mesh the elastic linear areas in the domain is used and the MD calculations will done on the mesh nodes. Therefore, degrees of freedom in the system will reduce and consequently, the computational cost will reduce.... 

In the recent years, there has been great interest in exploring methods for assembly and manipulation at the micro/nanoscale to build miniaturized systems, devices, structures, and machines. This thesis aims at two-dimensional manipulation of nanoparticle using Atomic Force Microscope (AFM) probe. The nanoprobe is used to push the spherical micro/nanoparticle. Continuum based modeling and simulation of the manipulation task is presented. The proposed nanomanipulation model consists of all effective phenomena in nanoscale. Nanoscale interaction forces, elastic deformation in contact areas, and friction forces in tip/nanoparticle/substrate system are considered. The utilized friction models... 

This thesis is aimed at the modeling and control of atomic force microscope (AFM) in order to improve the scanning speed and achieving video-rate imaging to realize the real-time observation of dynamic phenomena at the nanoscale. The lumped parameter model of the AFM in the non-contact operation mode is studied in this project. The tip-sample interaction is the Van der Waals force, which makes the model nonlinear. Two mathematical models of the AFM cantilever are derived and investigated in order to gain detailed insights into the system dynamics. These models are tip excited and base excited cantilever. The former is solved by the method of multiple scales and the latter is analyzed by the... 

Atomic force microscopy (AFM), as an indispensable tool for nanoscale characterization, has major drawback for operation in a liquid environment arising from the large hydrodynamic drag on the vibrating cantilever. The newly introduced “Trolling Mode” (TR-Mode) AFM resolves this complication utilizing a specialized nanoneedle cantilever that keeps the cantilever outside of the liquid. Herein, a mechanical model with a lumped mass was developed to capture the dynamics of such cantilever with a nanoneedle tip. This new developed model was applied to investigate the effects of the needle – liquid interface on the performance of the AFM, including the imaging capability in liquid. Also... 

Trolling mode atomic force microscope (TR-AFM) significantly reduces the hydrodynamic drag generated during operation in liquid environments. This is achieved by utilizing a long nanoneedle and keeping the cantilever out of liquid. In this research, a continuous mathematical model is developed to study TR-AFM dynamics near a sample submerged in the liquid. Effects of cantilever torsion, nanoneedle flexibility, and liquid-nanoneedle interactions are considered in the model. The finite element model of the TR-AFM resonator considering the effects of fluid and nanoneedle flexibility is presented in this research, for the first time. The model is verified by ABAQUS software. The effect of... 

In this thesis we try to find optimized parameters for imaging and manipulation of a biosample with AFM. For this we have prepared a numerous Molecular Dynamics simulation and find some reliable result. So, first we have focused on imaging process in Non contact mode (the less harmful mode). Then we headed into the manipulation process. The main problem about manipulating a biosample is the environment. In imaging section, the process of imaging a biomolecule by AFM is modeled using molecular dynamics simulations. Since the large normal force exerted by the tip on the biosample in contact and tapping modes may damage the sample structure and produce irreversible deformation, the non-contact... 

Since the classical continuum theory fails to deal with the problems associated with defects, stress concentrators, and relevant deformation phenomena in solids, alternative approaches that can detect the atomistic nature of materials' fracture are required. The deficiency of the capture the size effect which yields delusively high values for some components of the stress field right on the edge of the stress concentrators, and its weakness in describing the complex interaction between small inhomogeneities, cracks and the like when they are only a few nanometers apart, are among some of the disadvantages of the classical approach. In recent years, however, atomistic methods are emerging to... 

Today, in order to reach atomic scale resolution, novel nanolithography methods, known as unconventional nanolithography, have been presented, since conventional methods, including photolithography and scanning beam lithography are fundamentally unable to fulfill this need. In this work, a specific type of unconventional lithography, known as scanning probe lithography, is presented. Scanning probe lithography takes advantage of the interactions between a very sharp probe and the sample in nanoscale distances to control this distance, and hence enable the modification of the sample using this sharp probe. In mechanical scanning probe lithography, the probe is used mechanically to change the... 

Various applications of nanostructures in electronics, optoelectronics, MEMS, photonics and plasmonic make their fabrication an interesting research topic recently. Progress in nanotechnology depends on the capability to fabricate, position and interconnect nanometer-scale structures. The development of fabrication devices with nanoscales is mainly dependent on the existence of a suitable nanolithography approach. Patterning materials with nanoscale features aimed at improving integration and device performance faced several challenges. The limitation of conventional lithography systems including resolution related issues, operational costs and lack of flexibility to pattern organic and... 

In this research, we aim to study and simulate how nanoparticels translocate through cell membrane. For this purpose, at first a gold nanoparticle is selected as the drug carrier. The partial charges of the ligands are calculated using quantum mechanics based on HF technique with 6-31Gd basis set. To have a realistic shape for nano drug, number and arrangement of ligands are determined based on optimization. After all atom simulations and comparison of results such as diffusion coefficient with experiments, a coarse-grained model of these drugs is created and put inside solvent beside a membrane. The cytoplasmic membrane includes more than 60 types of phospholipids like animal membranes.... 

Neutron activation is a nuclear method for determination of elements in each sample. In this method, the samples are exposed to neutron irradiation by neutrons which are usually produced by research reactor, and then the core becomes unstable due to capturing the neutron and emits gamma rays. The emitted gamma rays can be detected by a detector like a HPGe semiconductor which has a high resolution. All nucleuses have a probability of neutron absorption, expressed by the absorption cross section area. The radioactive nuclei value depends on the nuclear half-life and the number of unstable nuclei. The only Windows environment commercial software for neutron activation analysis was K0 for...