Sharif Digital Repository

Kinetic theory based numerical scheme such as direct simulation Monte Carlo (DSMC) and information preservation (IP) schemes properly solve micro-nano flow problems in transition and free molecular regimes. However, the high computational cost of these methods encourages the researchers toward extending the applicability of the continuumbased equations beyond the slip flow regime. In addition to correct velocity profile, the continuum-based equations should predict accurate mass flow rate magnitude. The secondorder velocity slip models derived from the kinetic theory provide accurate velocity profiles up to Kn=0.5; however, they yield erroneous mass flow rate magnitudes because the basic... 

Injection of Emergency Core Cooling System (ECCS) water into the primary loops of the Pressurized Water Reactors (PWRs) leads to rapid cooling of Reactor Pressure Vessel (RPV) inside wall after Loss Of Coolant Accident (LOCA). This condition, known as Pressurized Thermal Shock (PTS) intensifies the propagation of the RPV structural defects and would be considered as an ageing mechanism. For structural and fracture analysis of RPV wall, thermal-hydraulic analysis of PTS should be accomplished to obtain the steam/water flow characteristics in the downcomer. For this purpose, simulation of steam/water stratified flow (due to density difference) after the injection point should be done by... 

The kinetic-theory-based numerical schemes, such as direct simulation Monte Carlo (DSMC) and information preservation (IP), can be readily used to solve transition flow regimes. However, their high computational cost still promotes the researchers to extend the Navier-Stokes (NS) equations beyond the slip flow and to the transition regime applications. Evidently, a suitable extension would accurately predict both the local velocity profiles and the mass flow rate magnitude as well as the streamwise pressure distribution. The second-order slip velocity model derived from kinetic theory can provide relatively accurate velocity profiles up to a Knudsen (Kn) number of around 0.5; however, its... 

Catechins from fresh green tea leaves as potential sources of anticancer and antioxidant components were target materials in this work. Superheated water extraction, which is a kind of leaching operation, and solvent partition with chloroform and ethyl acetate were utilized to recover Catechins from tea leaves. Then, a mathematical model was developed to simulate the superheated water extraction of Catechins. The unsteady state mass balance of the solute in solid and superheated water phases led to two partial differential equations. The model was solved numerically using a linear equilibrium relationship. The model parameters were predicted applying existing experimental correlations. An... 

Interaction of the DNA thymine base with Cu+ and Zn3+ was studied to explore: a) The metal binding energy (MIA) of thymine with Cu+ and Zn2+ and b) The possible correlation between charge transfer and MIAs. The gas-phase Cu+ and Zn2+ affinities of thymine, as well as the Mulliken charges, on the complexed metal cations were both determined at the same computational level, including the density functional level and employing the hybrid B3LYP exchange correlation potential in connection with the 6-311++G (d,p) basis set. All the molecular complexes were obtained by interaction between the most stable tautomer of thymine and two transition mono and divalent (Cu+, Zn2+) metal ions. To probe all... 

In industry, utilizing membrane separation technology to purify natural gas streams is of remarkable significance. Molecular Simulation was used in the current article to study the structural and gas separation properties of polydimethylsiloxane (PDMS)/zeolite 4A Mixed Matrix Membranes (MMMs). To explore the optimal performance of MMMs, several structural analyses, namely Fractional Free Volume (FFV), Radial Distribution Function (RDF), X-Ray Diffraction (XRD) and also Glass Transition Temperature (Tg) as one of the most important properties of membranes have been evaluated. Also, the solubilities and diffusivities of periodic cells were respectively measured using MSD and adsorption... 

In this paper, a fully coupled thermo-hydro-mechanical model is presented for two-phase fluid flow and heat transfer in fractured/fracturing porous media using the extended finite element method. In the fractured porous medium, the traction, heat, and mass transfer between the fracture space and the surrounding media are coupled. The wetting and nonwetting fluid phases are water and gas, which are assumed to be immiscible, and no phase-change is considered. The system of coupled equations consists of the linear momentum balance of solid phase, wetting and nonwetting fluid continuities, and thermal energy conservation. The main variables used to solve the system of equations are solid phase... 

A model for prediction of corrosion of mild steel in aqueous solutions containing carbon dioxide is proposed. In this model, formation of protective corrosion product is not yet considered, species concentration at the surface was calculated by using molecular diffusion phenomena and the diffusion equations were solved using the finite difference method. Calculated electrochemical currents at the steel surface may be used to determine the corrosion rate. The model was verified experimentally under atmospheric pressure and the effect of parameters, such as liquid velocity and pH, was investigated. The model can predict the electrochemical reaction rates when they were controlled by diffusion... 

H2S and CO2 are the main impurities in raw natural gas, which needs to be purified before use. However, the comprehensive utilization of H2S and CO2 has been ignored. Herein, we proposed a fully resource-based method to convert toxic gas H2S and greenhouse gas CO2 synchronously into CO and elemental S by using a novel electrochemical reactor. The special designs include that, in the anodic chamber, H2S was oxidized rapidly to S based on the I−/I3− cyclic redox system to avoid anode passivation. On the other hand, in the cathodic chamber, CO2 was rapidly and selectively reduced to CO based on a porous carbon gas diffusion electrode (GDE) modified with polytetrafluoroethylene and cobalt... 

Covalently functionalized carbon nanoplatelets and non-covalent functionalized metal oxides nanoparticles (surfactant-treated) have been used to synthesize water-based nanofluids in this paper. To prove nanofluid stability, ultraviolet–visible (UV–vis) spectroscopy is used, and the results show that nanofluid is stable for sixty days for carbon and thirty days for metal oxides. The thermophysical properties are evaluated experimentally and validated with theoretical models. Thermal conductivities of f-GNPs, SiO2, and ZnO nanofluids are enhanced by 25.68%, 11.49%, and 15.42%, respectively. Lu-Li and Bruggeman's thermal conductivity models are correctly matched with the experimental data.... 

Covalently functionalized carbon nanoplatelets and non-covalent functionalized metal oxides nanoparticles (surfactant-treated) have been used to synthesize water-based nanofluids in this paper. To prove nanofluid stability, ultraviolet–visible (UV–vis) spectroscopy is used, and the results show that nanofluid is stable for sixty days for carbon and thirty days for metal oxides. The thermophysical properties are evaluated experimentally and validated with theoretical models. Thermal conductivities of f-GNPs, SiO2, and ZnO nanofluids are enhanced by 25.68%, 11.49%, and 15.42%, respectively. Lu-Li and Bruggeman's thermal conductivity models are correctly matched with the experimental data.... 

4340 steel bars were austenitized at 850°C for 1 hour followed by heating at 700°C (ferrite and austenite region) for 90 min and quenching into a salt bath with different temperatures of 300, 350, 400 and 450°C. The steel bars were held for 1 hour at these temperatures before air cooling to room temperature. Various ferrite-bainite microstructures with 34% volume fraction of ferrite and different bainite morphologies were obtained. The results of SEM studies showed that by increasing the austempering temperature, the morphology of bainite varies from lower to upper bainite. According to the T-T-T diagram of the studied steel, the bainite transformation will not complete for the holding time... 

Platinum content of two commercial spent reforming catalysts were extracted in aqua-regia solutions under atmospheric pressure and at temperatures up to 100 °C. Three factors, including presence of coke, catalyst particle size, and impeller agitation speed were first tested to study the relative importance of mass-transfer resistances during Pt extraction reaction. Catalyst particle sizes < 100 μm and agitation speeds > 700 rpm eliminated the internal and external mass-transfer resistances, respectively. The effect of other factors, including HNO3-to-HCl volume ratio, liquid-to-solid mass ratio, and the reaction temperature on the extraction rate of platinum were then examined. Pt extraction... 

In this paper, the dissolution and mobilization of non-aqueous phase liquid (NAPL) blobs in the Surfactant-Enhanced Aquifer Remediation (SEAR) process were upscaled using dynamic pore network modeling (PNM) of three-dimensional and unstructured networks. We considered corner flow and micro-flow mechanisms including snap-off and piston-like movement for two-phase flow. Moreover, NAPL entrapment and remobilization were evaluated using force analysis to develop the capillary desaturation curve (CDC) and predict the onset of remobilization. The corner diffusion mechanism was also applied in the modeling of interphase mass transfer to represent NAPL dissolution as the dominant mass transfer...