Sharif Digital Repository

The geometry structures of hexa-coordinated [NiLX]X complexes (X = Cl -, Br-, I-) {L = 8,9,18,19-tetrahydro-7H,17H- dibenzo[f,o] [1,5,9,13]dioxadiaza cyclohexadecine-8,18-diol} are optimized by density functional theory (DFT) using B3LYP/LANL2DZ. The calculated geometric parameters are in good agreement with the corresponding experimental values. Calculation results about these complexes show that dipole moment decreases, and the energy levels of HOMOs descend from iodo-complex to chloro-complex. The energy levels of HOMOs descend gently from iodo-complex to chloro-complex, while the energy levels of LUMOs in the present complexes are almost similar; therefore the energy gapes between HOMOs... 

Fuzzy Control of rowing exercise using Functional Electrical Stimulation (FES) concerns ankle, knee and hip joints. Muscular Modeling for each joint may contain two groups of muscles, namely extension and flexion. In the proposed method, joint controllers provide electrical stimulation pulses to the appropriate muscle group based on the trajectory error and according to a prescribed pattern designed for rowing exercise. Results indicate that the simulated Fuzzy control of desired angles closely match the experimental values for prescribed joints. Moreover, the robustness of the controller in presence of external disturbance is examined and the results show that the tracking of each joint... 

In the present study, a procedure was developed to determine the optimum reaction rate constants in generalized Arrhenius form and optimized through the Nelder-Mead method. For this purpose, a comprehensive mathematical model of a fixed bed reactor for dehydrogenation of heavy paraffins over Pt-Sn/Al 2O 3 catalyst was developed. Utilizing appropriate kinetic rate expressions for the main dehydrogenation reaction as well as side reactions and catalyst deactivation, a detailed model for the radial flow reactor was obtained. The reactor model composed of a set of partial differential equations (PDE), ordinary differential equations (ODE) as well as algebraic equations all of which were solved... 

Certain stratified charge divided chamber engines have a very small pre-chamber, equipped with a spark plug and a main chamber connected to the pre-chamber through nozzles, A theoretical model is presented in this research to predict ignition delay and initiation of combustion in the pre-chamber. It considers flame progress in the pre-chamber up to the point where the flame penetrates the main chamber through the connecting nozzles. Step by step calculations then continue in the main chamber and the mass fraction burned and the energy release rate are calculated. The process continues to the point where all the fuel is burned. At each step, due to a one degree rotation of the crank shaft,... 

The pulsating flow in the exhaust gas of a SI engine causes an unsteady flow at the inlet to the turbocharger turbine. In a four cylinder four stroke engine, the pulse frequency varies between 20 and 200 Hz. Three dimensional pulsating flows in a vane-less turbocharger turbine of a 1.7 liters SI engine are simulated numerically and validated experimentally. Simulations are done for 720 degree engine cycle at three engine speeds. The results are shown the inlet pulsating flow has significant effects on several turbine parameters especially the inlet total pressure, the reduced mass flow rate and the efficiency. The results show a very good agreement between the three-dimensional unsteady... 

Capillary pressure is one of the most important parameters for reservoir engineering studies. Although different experimental methods are devised to measure capillary pressure, these methods do not represent the physics of fluid flow, which happens at reservoir conditions. Thus, it is attempted to extract the capillary pressure from spontaneous imbibition data, the common mechanism of oil production in water wet porous media. In this work, a new approach is developed to obtain the imbibition capillary pressure curve by using spontaneous water imbibition data in oil-water-rock systems. Comparison of calculated imbibition capillary pressure curves by the new approach with experimental values... 

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... 

The equilibrium crystal structure and electronic structure of BaFe2-x Cox As2 (x = 0,1, 2) superconductor have been investigated by using the pseudopotential Quantum Espresso code based on the ab initio density functional theory in the generalized gradient approximation. The equilibrium crystal structure for x = 1.0 has been determined by considering five different Fe/Co configurations. This study shows that the spin calculation is essential to obtain the experimental values at x = 0.0. The total and partial density of states, band structure, and Fermi surfaces of the three compounds has been calculated. Density of states calculation indicates the important... 

New experimental results are presented for the solubility of carbon dioxide, hydrogen sulfide in the ionic liquid 1-octyl-3-methylimidazolium hexafluorophosphate ([C8mim][PF6]) at temperatures range from (303.15 to 353.15) K and pressures up to about 2 MPa. The solubility of the mixture of CO2/H2S in [C8mim][PF6] under various feed compositions were also measured at temperatures of (303.15, 323.15 and 343.15) K and the pressure up to 1 MPa. The solubility of carbon dioxide and hydrogen sulfide increased with increasing pressure and decreased with increasing temperature and the solubility of H2S is about three times that of CO2 in the particular ionic liquid studied. The measured data were... 

Experimental values for surface tension of single and mixed electrolyte solutions were correlated using the models based on the perturbation theory. The Mean Spherical Approximation (MSA) model, coupled with the Ghotbi-Vera (GV) and the Mansoori et al. (BMCSL) equations of state, were used to correlate the experimental values of the surface tension. The results showed that the models can favourably correlate the experimental values for single electrolyte solutions. However, it was observed that the GV-MSA model can more accurately predict the surface tension for single electrolytes, especially at higher concentrations. Two different expressions for concentration dependency of cation hydrated... 

In addition to its biological importance, DPhPC lipid bilayers are widely used in droplet bilayers, study of integral membrane proteins, drug delivery systems as well as patch-clamp electrophysiology of ion channels, yet their mechanical properties are not fully measured. Herein, we examined the effect of the ether linkage on the mechanical properties of ester- and ether-DPhPC lipid bilayers using all-atom molecular dynamics simulation. The values of area per lipid, thickness, intrinsic lateral pressure profile, order parameter, and elasticity moduli were estimated using various computational frameworks and were compared with available experimental values. Overall, a good agreement was... 

The optimization of leaching parameters for the Ni recovery of the used catalyst was developed using response surface methodology. The relationship between the Ni recoveries, and four main leaching parameters, temperature, acid concentration, leaching time and particle size were presented as empirical model equations. The predicted values of nickel recoveries were found to be in a reasonable agreement with the experimental values, with R2 as correlation factor being 0.9669 and 0.9869 for sulfuric and nitric acids, respectively. The model equations were then optimized using the quadratic programming method to maximize nickel recovery. The optimum conditions were found to be 103.4°C... 

A genetic-based pore network extraction method from micro-computed tomography (micro-CT) images is proposed in this paper. Several variables such as the number, radius and location of pores, the coordination number, as well as the radius and length of the throats are used herein as the optimization parameters. Two approaches to generate the pore network structure are presented. Unlike previous algorithms, the presented approaches are directly based on minimizing the error between the extracted network and the real porous medium. This leads to the generation of more accurate results while reducing required computational memories. Two different objective functions are used in building the... 

Glycerol might be converted into hydrogen through a catalytic reforming process. In order to design an effective route, the choice of reaction conditions and in particular its medium considered yet a crucial issue still needing further investigations. In this research, a mathematical model of reforming processes in vapor (i.e., steam reforming (SR) and liquid phase (i.e.; aqueous phase reforming (APR)) were developed. This was performed in terms of understudying effects of parameters including the reactor diameter, catalyst morphology (i.e., particle size) and mass flow rate on the glycerol conversion. Then, a superior reaction medium in terms of these variables was determined. For data... 

Density functional theory is used in a spin-polarized plane wave pseudopotential implementation to investigate molecular oxygen adsorption and dissociation on graphite and nickel-doped graphite surfaces. Molecular oxygen physisorbs on graphite surface retaining its magnetic property. The calculated adsorption energy is consistent with the experimental value of 0.1eV. It is found that substituting a carbon atom of the graphite surface by a single doping nickel atom (2.8% content) makes the surface active for oxygen chemisorption. It is found that the molecular oxygen never adsorbs on doping nickel atom while it adsorbs and dissociates spontaneously into atomic oxygens on the carbon atoms... 

Theoretical study of carbon monoxide adsorption on SixGe4 - x(x = 0-4) nano-clusters has been carried out using advanced hybrid meta density functional method of Truhlar (MPW1B95). MG3 semi-diffuse (MG3S) and correlation consistent valence basis sets with relativistic core potential were employed to improve the results. The agreement of the calculated ionization and dissociation energies with experimental values validates the reported structures of nano-clusters and justifies the use of hybrid meta density functional method. The geometry, adsorption energy, charge distribution, and vibrational frequency of CO adsorption on all possible structures were investigated. The maximum vibrational... 

In this work, an optimum multilayer perceptron neural network is developed to model the correlation between hot working parameters (temperature, strain rate and strain) and flow stress of IN625 alloy. Three variations of standard back propagation algorithm (Broyden, Fletcher, Goldfarb and Shanno quasi-Newton, Levenberg-Marquardt and Bayesian) are applied to train the model. The results show that, in this case, the best performance, minimum error and shortest converging time are achieved by the Levenberg-Marquardt training algorithm. Comparing the predicted values and the experimental values reveals that a well trained network is capable of accurately calculating the flow stress of the alloy... 

The neutron velocity selector is a device used to produce a monochromatic neutron beam with continuous flux. The purpose of the present study is to investigate the sensitivity of the transmission factor and resolution of a multiblade neutron velocity selector to the various parameters using the McStas software. To this end, two instruments were created using the Arm, Progress_bar, Source_simple, DivMonitor, L_monitor, Guide_channeled and V_selector components of the McStas software. The used V_selector component to simulate the multiblade neutron velocity selector was created by considering three assumptions: 1. The absorption of colliding neutrons to selector blades, 2. No interaction of... 

Shot peening (SP), as one of the severe plastic deformation (SPD) methods is employed for surface modification of the engineering components by improving the metallurgical and mechanical properties. Furthermore, artificial neural network (ANN) has been widely used in different science and engineering problems for predicting and optimizing in the last decade. In the present study, effects of conventional shot peening (CSP) and severe shot peening (SSP) on properties of AISI 1060 high carbon steel were modelled and compared via ANN. In order to networks training, the back propagation (BP) error algorithm is developed and data of experimental tests results are employed. Experimental data... 

Development of reliable and accurate models to estimate carbon dioxide–brine interfacial tension (IFT) is necessary, since its experimental measurement is time-consuming and requires expensive experimental apparatus as well as complicated interpretation procedure. In the current study, feed forward artificial neural network is used for estimation of CO2–brine IFT based on data from published literature which consists of a number of carbon dioxide–brine interfacial tension data covering broad ranges of temperature, total salinity, mole fractions of impure components and pressure. Trial-and-error method is utilized to optimize the artificial neural network topology in order to enhance its...