Sharif Digital Repository

Nanofluids viscosity is one of the most important thermophysical properties in nanofluids usage especially in chemical and petroleum engineering applications. So it is highly desirable to predict the viscosity of nanofluids accurately. Experimental measurements are impossible in most situations and present models are not comprehensive and efficient especially for high temperature, high volume concentration and high viscosity values. In this study, a new correlation has been developed based on the comprehensive database of water based Al2O3, TiO2, SiO2 and CuO nanofluids viscosity data found in literature. The proposed correlation uses temperature, nanoparticle size, nanoparticle volumetric... 

Cubic plus association (CPA) equations of state (EoSs) have found great interest in describing thermodynamic properties of associating fluids. In CPA EoSs, the association contribution proposed by Wertheim is added to cubic EoSs such as Soave–Redlich–Kwong (SRK) and Peng–Robinson (PR). In different developments of CPA EoSs, adjusting the pure component properties such as critical temperature and critical pressure in addition to the association parameters is proposed in some works in the literature. In this work, the PR EoS has been extended to water, phenol, and a number of alcohols (methanol up to dodecanol) by addition of the Wertheim association contribution. In contrast to other CPA... 

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... 

Cubic plus association (CPA) equations of state (EoSs) have found great interest in describing thermodynamic properties of associating fluids. In CPA EoSs, the association contribution proposed by Wertheim is added to cubic EoSs such as Soave–Redlich–Kwong (SRK) and Peng–Robinson (PR). In different developments of CPA EoSs, adjusting the pure component properties such as critical temperature and critical pressure in addition to the association parameters is proposed in some works in the literature. In this work, the PR EoS has been extended to water, phenol, and a number of alcohols (methanol up to dodecanol) by addition of the Wertheim association contribution. In contrast to other CPA... 

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... 

CdS is conventionally used as the n-type buffer layer in chalcopyrite (CIG(S, Se)) and Kesterite (CZT(S, Se)) solar cells. CdS is toxic and there are wide attempts to find substitutes for it. Here, we suggest SnS2 as a possible alternative. SnS2 films were deposited by pulsed laser deposition (PLD), characterized to estimate carrier concentration and electron affinity values, and the obtained values were used to model a CZT(S, Se) solar cell. The experimental values of a benchmark CZT(S, Se) cell with efficiency of 12.3% were employed to obtain the density and energy position of defects in CZT(S, Se) and validating the model. We observed that SnS2 results in almost identical performance as... 

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... 

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... 

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... 

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... 

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... 

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... 

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... 

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... 

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... 

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... 

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... 

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... 

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...