Sharif Digital Repository

The 3D simulation of the hydrodynamic behavior of a rotating disc contactor (RDC) by means of computational fluid dynamics (CFD) was investigated for the n-butanol-succinic acid-water (BSW) system. For the two-phase liquid-liquid flow, the velocity distribution of the continuous phase and drop size distributions were determined using the k-ω turbulence model in conjunction with the Eulerian-Eulerian approach and MUSIG model. In this system in which the holdup of the dispersed phase is low, the continuous phase velocity was computed by simultaneously solving the Navier-Stokes equations beside the different models of turbulence. The motions of the dispersed phase was calculated while... 

A quantum modeling of the CO adsorption on illuminated anatase TiO2 (0 0 1) is presented. The calculated adsorption energy and geometries of illuminated case are compared with the ground state case. The calculations were achieved by using DFT formalism and the BH and HLYP. Upon photoexcitation, an electron-hole pair is generated. Comparing of natural population in the ground state and the exited state, shows that an electron is trapped in a Ti4+ ion and a hole is localized in an oxygen ion. The photoelectron helps generation of a CO2 molecule on the TiO2 surface. As shown by optimization of these systems, the CO molecule adsorbed vertically on the TiO2 (0 0 1) surface in the ground state... 

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... 

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... 

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... 

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 artificial neural network-group contribution (ANN-GC) method is applied to estimate the standard enthalpy of combustion of pure chemical compounds. A total of 4590 pure compounds from various chemical families are investigated to propose a comprehensive and predictive model. The obtained results show the squared correlation coefficient (R 2) of 0.999 99, root mean square error of 12.57 kJ/mol, and average absolute deviation lower than 0.16% for the estimated properties from existing experimental values  

A feed forward multi-layer perceptron neural network was developed to predict carbon dioxide loading capacity of chemical absorbents over wide ranges of temperature, pressure, and concentration based on the molecular weight of solution. To verify the suggested artificial neural network (ANN), regression analysis was conducted on the estimated and experimental values of CO2 solubility in various aqueous solutions. Furthermore, a comparison was performed between results of the proposed neural network and experimental data that were not previously used for network training, as well as a set of data for binary solutions. Comparison between the proposed multi-layer perceptron (MLP) network and... 

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... 

Forced convective of a nanofluid that consists of water and Al2O3 in horizontal tubes has been studied numerically. Computed results were validated with existing well established correlation. Two-phase Eulerian model has been implemented for the first time to study such a flow field. A single-phase model and two-phase mixture model formulations were also used for comparison. The comparison of calculated results with experimental values shows that the mixture model is more precise. It is illustrated that the single-phase model and the two-phase Eulerian model underestimates the Nusselt number. Effects of nanoparticles concentration on the thermal parameters are also discussed  

A numerical analysis is improved to study the effect of vibration on temperature history, heat generation, and mechanical properties during the friction stir welding process with different welding speeds. In this investigation, smoothed particle hydrodynamics (SPH) was applied to improve the 3D numerical analysis for simulation of the friction stir welding (FSW) process and friction stir vibration welding (FSVW) under different welding speeds. According to the experimental analysis, the grain size of the FSVW-ed sample is finer compared with that of the FSW-ed sample. The analysis was validated through a comparison of the simulated thermal cycles with the experimental results. There was a... 

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... 

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... 

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... 

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 experimental 13C NMR chemical shift components of uracil in the solid state are reported for the first time (to our knowledge), as well as newer data for the 15N nuclei. These experimental values are supported by extensive calculated data of the 13C, 15N and 17O chemical shielding and 17O and 14N electric field gradient (EFG) tensors. In the crystal, uracil forms a number of strong and weak hydrogen bonds, and the effect of these on the 13C and 15N chemical shift tensors is studied. This powerful combination of the structural methods and theoretical calculations gives a very detailed view of the strong and weak hydrogen bond formation by this molecule. Good calculated results for 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... 

A kinetic model based on a mechanistic approach was developed for thermal hydrocracking of a paraffinic feedstock. The hydrocarbon feed was described as a mixture of representative molecules based on structural group analysis (SGA) where information from elemental analysis, H1, and C13-NMR of the feed were used to obtain the average concentration of various structural groups from which representative molecules were constructed. The behavior of the feedstock under reaction conditions was described in terms of the reaction of the individual molecules. The reaction of each of the representative molecules and the corresponding product distribution was based on free radical mechanisms. The... 

In this study by using a Cylindrical Capacitive Sensor (CCS), the Electrical Conductivity (EC), effects on the capacitance measurements of the water liquids was investigated. Theoretical values of the capacitance measurements of water liquids with the cylindrical length in the range 0.5-5 cm are calculated. Our obtained results indicate that measured capacitance value by CCS depends on the liquid capacitance and reactance capacitance. Liquid capacitance value of the distilled water for permittivity of 80 is about 33.5 pF and reactance capacitance value is about 0.290 μF, when the cylindrical length value is about 1.6 cm. The reactance capacitance for the mineral, tap and dilute salt water... 

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...