Sharif Digital Repository

The wave functions for calculating 13C nuclear magnetic chemical shifts of 22 groups of organic compounds (64 molecules) in chloroform solution have been optimally selected using factorial design as a multivariate technique. Our own N-layered integrated molecular orbital and molecular mechanics approach was applied for molecules with different types of carbons. The results have obtained in very good agreement with the experimental values. An additional series (58 molecules) have been used as test sets and their results confirm the validity and reliability of the approaches. The total root mean square deviation and correlation coefficient of predictions (433 carbons) are 1.88 and .9994,... 

The wave functions for calculating gas phase 19F chemical shifts were optimally selected using the factorial design as a multivariate technique. The effects of electron correlation, triple-ξ valance shell, diffuse function, and polarization function on calculated 19F chemical shifts were discussed. It is shown that of the four factors, electron correlation and the polarization functions affect the results significantly. B3LYP/6-31 + G(df,p) wave functions have been proposed as the best and the most efficient level of theory for calculating 19F chemical shifts. An additional series of fluoro compounds were used as a test set and their predicted 19F chemical shifts values confirmed the... 

Solid state 13C and 15N chemical shifts of uracil and imidazole have been calculated using a 2-layer ONIOM approach at 32 levels of theory. The effect of electron correlation between two layers has been investigated by choosing two different kinds of layer selection. Factorial design has been applied as a multivariate technique to analyze the effect of wave function and layer selection on solid state 13C and 15N chemical shifts calculations. PBEPBE/6-311+G(d,p) was recommended as an optimally selected level of theory for high layer in both models. It is illustrated that considering the electron correlation of two layers of ONIOM models is important factor to calculate solid state 15N... 

Gas phase amino proton chemical shifts in the 54 of amines have been predicted using Gauge-independent atomic orbital (GIAO) method and optimally selected wave function. The effects of electron correlation, triple-ξ valance shell, diffuse function, and polarization function on calculated amino proton chemical shifts have been investigated using factorial design as a multivariate technique. Different optimized wave functions for different groups of amines were recommended. A wave function as the best level of the theory is proposed for homologue amines covered. In this context, B3LYP/6-311+G and HF/6-311+G wave functions have been recommended as the best and the most efficient level of theory... 

The dependency of amino acid chemical shifts on φ and ψ torsion angle is, independently, studied using a five-residue fragment of ubiquitin and ONIOM(DFT:HF) approach. The variation of absolute deviation of 13Cα chemical shifts relative to φ dihedral angle is specifically dependent on secondary structure of protein not on amino acid type and fragment sequence. This dependency is observed neither on any of 13Cβ, and 1Hα chemical shifts nor on the variation of absolute deviation of 13Cα chemical shifts relative to ψ dihedral angle. The 13Cα absolute deviation chemical shifts (ADCC) plots are found as a suitable and simple tool to predict secondary structure of protein with no requirement of... 

Four 5-, 10-, 20- and 30-story moment frames, representing low-, mid-, and two high-rise structures, were subjected to a great number of idealized directivity pulses. The amplitudes and periods of pulses vary from 0.02 g to 1.0 g and 0.5 to 12 sec, respectively. Over 1400 nonlinear dynamic analyses of low- to high-rise moment frames were performed which were feasible through using modified fish-bone model. The distribution of interstory drift along the height was studied and two applied contours were proposed: (i) the maximum interstory drift contour, and (ii) the critical story contour. These contours were demonstrated versus the ratio of natural period of the structure to the pulse period... 

In this article singular points of a parallel manipulator are obtained based on a novel geometrical method. Here we introduce the constrained plain method (CPM) and some of its application in parallel mechanism. Given the definition of constraint plane (CP) and infinite constraint plane (ICP) the dependency conditions of constraints is achieved with the use of a new theorem based on the Ceva geometrical theorem. The direction of angular velocity of a body is achieved by having three ICPs with the use of another theorem. Finally, with the use of the above two novel theorems singularities of the 3UPF_PU mechanism are obtained. It should be emphasized that this method is completely geometrical,... 

An analytical model is proposed to study the effect of particle size on melting enthalpy and entropy of metallic nanoparticles (NPs). The Mott's and Regel's equations for melting entropy in the combination of core average coordination number (CAC) and surface average coordination number (SAC) of freestanding NPs are considered. Clusters of icosahedral (IC), body centered cubic (BCC), and body centered tetragonal (BCT) structure without any vacancies and defects are modeled. Using the variable coordination number made this model to be in good agreement with experimental and molecular dynamic (MD) results of different crystal structures. The model predicts melting entropy and enthalpy of... 

Grinding is widely used for manufacturing of components that require fine surface finish and good dimensional accuracy. In this study a thermo-mechanical finite element analysis is conducted to find out how grinding parameters can affect temperature and residual stress distribution in the workpiece. Results of parametric study presented in this work indicate, by carefully selecting the grinding parameters, minimum thermal and mechanical damage can be achieved. Higher workpiece velocities produce higher surface residual stress. By increasing depths of cut, depth of tensile residual stresses increases. Convection heat coefficient does not have any considerable effect on surface residual stress... 

Adaptive Noise Cancellation (ANC) is a well-known technique for background noise reduction in automobile and vehicular environments. The noise fields in automobile and other vehicle interior obey the diffuse noise field model closely. On the other hand, the ANC does not provide sufficient noise reduction in the diffuse noise fields. In this paper, a new multistage post-filter is designed for ANC as a solution to diffuse noise conditions. The designed post-filter is a single channel Linear Prediction (LP) based speech enhancement system. The LP is performed by an adaptive lattice filter and attempts to extract speech components by using intermediate ANC signals. The post-filter has no... 

Shot peening is widely used to improve the fretting fatigue strength of critical surfaces. Fretting fatigue occurs in contacting parts that are subjected to fluctuating loads and sliding movements at the same time. This paper presents a sequential finite element simulation to investigate the shot peening effects on normal stress, shear stress, bulk stress and slip amplitude, which are considered to be the controlling parameters of fretting damage. The results demonstrated that among the modifications related to shot peening, compressive residual stress has a dominant effect on the fretting parameters  

One-dimensional (1D) MgO structures were successfully synthesized via carbothermic reduction of mechanically activated mixture of MgO and graphite. Mechanical activation of source materials before carbothermic reduction can substantially enhance the formation of MgO products at a temperature (1000 °C) relatively lower than that required in previous approaches (≥1200 °C). However, the morphology of MgO formed is dependent on the degree of mechanical activation and the condition of the subsequent carbothermic reduction. Two distinctive morphologies were found for MgO products synthesized using our method: single crystalline nanorods with rectangular cross-sections whose diameters range from 50... 

Attitude and vibration control of a general form of flexible satellites is addressed in this paper. Partial differential dynamic equations are derived considering new details such as multi sectioned solar panels and elastic connections between main hub and solar panels. Boundary control approach is adopted to eliminate simplification errors of discrete models, using just one actuator in the hub. Asymptotic stability of attitude dynamics is proved for a group of boundary controllers and necessary conditions for asymptotic stability of vibrations are discussed. Being independent of modeling accuracy and using easily measurable feedbacks are among advantages of the proposed class of... 

Characterization and calcination behavior of a low-grade manganese ore, as a part of Mn ferroalloys production, was studied by XRF, ex-situ XRD, in-situ XRD, and SEM-EDS techniques. Calcination experiments were carried out at and up to 900 °C (1173 K) in air and argon atmospheres. The samples were in particles and powder forms. The results indicated that both quartz and calcite phases in the ore exhibit a bimodal spatial distribution; as relatively large regions and finely distributed in the Mn- and Fe-containing phases. By Rietveld analysis of the in-situ XRD data, the reactions occurring upon heating during the calcination process were deduced. Thermal decomposition and reactive diffusion... 

Estimating the position of a mobile set is of great importance in new mobile services. However, in most cases, the accuracy should be less than 100 meters. This accuracy is hard to reach especially in urban areas. The main problem is that there are a lot of obstacles like buildings between the BTS and the mobile set. Thus the time measured between BTS and the mobile set is somehow greater than the time it takes the wave to travel directly between two points. This paper introduces an optimized solution for TDOA as one of the most efficient ways for finding the location of a mobile phone. Considering the standards and limitations of both GSM and UMTS, the Authors present a solution for... 

Weighting elements to achieve radiation patterns with desired characteristics is a classical work in phased array antennas. These characteristics can be low sidelobe level, narrow beamwidth, high directivity, pattern nulling in special angle and etc. For each of these characteristics, different methods have been introduced. Most of methods have been presented for uniform arrays, however there are lots of methods to obtain a desired pattern for antennas with non-uniform element distances. The problem with these methods is complexity or not very good results. In this paper, fast and easy methods based on Least Square Error that leads to good results are presented. In addition, weighting of... 

The elastic behavior of an edge dislocation, which is positioned outside of a nanoscale elliptical inhomogeneity, is studied within the interface elasticity approach incorporating the elastic moduli and surface tension of the interface. The complex potential function method is used. The dislocation stress field and the image force acting on the dislocation are found and analyzed in detail. The difference between the solutions obtained within the classical-elasticity and interface-elasticity approaches is discussed. It is shown that for the stress field, this difference can be significant in those points of the inhomogeneity-matrix interface, where the radius of curvature is smaller and which... 

In this paper, optimal control strategy is applied to parallel three-phase inverters using SVPWM technique. The three-phase system is transformed to a synchronous-stationary frame, suitable cost functions are defined, and the switching schemes are determined for the inverters. The control strategy minimizes the circulating current between the inverters, therefore, proper load sharing scheme is achieved. Simulations are performed for steady state and load change operation, and the results which show the suitability of the controller are provided. ©2009 IEEE