Sharif Digital Repository

An operationally simple and entirely green protocol for heteropoly acid catalyst conjugate addition of indoles and pyrrole to unsaturated carbonyl compounds and nitro-alkene in water was investigated. It is important that the products arising from 1,2-addition were not observed under the reaction conditions. Pyrroles also readily underwent Michael addition at Α-positions under the same reaction conditions. Indole and many of its derivatives are present in many substances commonly found in nature. Micheal addition reactions are performed in organic solvents with the reactions in water are relatively scarce. The Michael addition between indole and methyl vinyl ketone in the presence of... 

Al86Ni10MM4 (MM: Mischmetal) amorphous ribbons were prepared by melt spinning on a child copper wheel. Non-isothermal crystallization kinetics of the amorphous alloy was studied by differential scanning calorimetry (DSC). The crystallized phases were determined by X-ray diffraction method and transmission electron microscopy. DSC traces were analyzed by Kissinger method to determine the apparent activation energy of crystallization. Changes in the activation energy (Eα) with progression of crystallization were also evaluated by differential iso-conversional method of Friedman. For the precipitation of nanometer-sized Al particles, the activation energy slightly increased with increasing the... 

A combined experimental and computational study was carried out on the gas phase pyrolysis reaction of diallylsulfoxide. Allylalcohol and Thioacrolein were detected as the major products during a unimolecular reaction. Experimental kinetic studies were carried out via a static system over the pressure of 21-55 torr and temperature of 435.2-475.1 K. Based on the experiments, the reaction is homogeneous and proceeds through a zwitterionic intermediate. Computational studies at the DFT (B3LYP) and QCISD(T) levels with 6-311++G(d,p) basis set indicated a two-step concerted pathway as the possible route. Comparison between the experimental and theoretical activation parameters for the most... 

TiO2 nanoparticles were prepared by the sol - gel process using 2-hydroxylethy- lammonium formate as an ionic liquid. Nanoparticles were crystallized at various temperatures (300-700°C). The products were characterized using X-ray diffraction (XRD), nitrogen adsorption - desorption isotherms and scanning electron microscopy (SEM) techniques. It was found that the resulting TiO2 nanoparticles had good thermal stability either to resist collapse or the anatase-to-rutile phase transformation during heat treatment. The photocatalytic activity of the nanocrystalline TiO2 was evaluated by the degradation of Acid Blue 92 (AB92) which is\ commonly used as a textile dye. The results showed that the... 

For many years the model of a dynamic adsorption layer (DAL) is well established as explanation for the behavior of rising bubbles in surfactant solutions. This model explains the velocity profile and the evolution of the shape of a rising bubble based on the hypothesis of the balance between the drag force and the structure of the adsorbed layer governed by Marangoni convection. However, direct measurements of interfacial properties of the bubble during rising are a real challenge. Here we present a new experimental protocol called "bubble in flow field" suitable for direct measurements of dynamic interfacial properties of a bubble surface using the capillary pressure tensiometry under... 

Preparation and evaluation of chitosan-coated eggshell (CTS-ES) particles as a biosorbent for removal of Cu(II) ions from aqueous media was considered in this research. For this purpose, chitosan was coated on eggshell (ES) particles through precipitation procedure. The coated particles were characterized by Fourier transform infrared, thermogravimetric analysis, and field emission scanning electron microscopy analysis. Kinetic studies showed that coating of chitosan on ES particles improved their Cu(II) adsorption capacity. The removal of Cu(II) ions by either ES or CTS-ES particles followed the pseudo-second-order kinetics, indicating that chemical sorption is the rate-limiting step for... 

The effect of complexity level of a lumped kinetic model for heavy residue hydroconversion on estimated values of kinetic parameters was investigated in this work by imposing constraints for the parameter estimation algorithm of a complex six-lump kinetic model and deriving a simpler modified model from the complex model. Kinetic analysis was performed using available experimental data reported in the literature from a study on hydrocracking of Chinese Gudao vacuum residue in a bench-scale reactor using ammonium phosphomolybdate (APM) as a dispersed catalyst. The kinetic models also included coke formation reactions that had previously been ignored by most investigators due to the rather... 

In this work, asphaltene adsorption in a sandstone core sample under dynamic conditions and during miscible CO2 injection was studied using live oil sample which is close to real conditions in petroleum reservoirs. In order to investigate of damage in sandstone core sample by the deposited material such as asphaltene, the morphology analysis of sandstone core sample using scanning electron microscopic method was studied. Also analyses of the adsorbed material in sandstone core sample by Soxhlet extraction using an azeotrope mixture and with SARA method were performed. The experimental results show that by increasing the flow rate of injected CO2, the amount of asphaltene in retained material... 

Hydrocracking is one of the most versatile petroleum refining processes for production of valuable products including gasoline, gas oil, and jet fuel. In this paper, a five-parameter continuous lumping model was used for kinetic modeling of hydrocracking of vacuum gas oil (VGO). The model parameters were estimated from industrial data obtained from a fixed bed reactor operating at an average temperature of 400°C and residence time of 0.3 h. Product distributions were obtained in terms of the weight fraction of various boiling point cuts. The model parameters were estimated using the Nelder-Mead optimization procedure and were correlated with temperature. Comparison of experimental and... 

Application of the DOE with the ANN in kinetic study of the ODHP was investigated.•The catalyst of vanadium/graphene synthesized through the hydrothermal technique.•The ANN and RSM's simulations were utilized to generate the extra data points.•Power law models and corresponding parameters determined to describe the reactions.•The optimization conducted in order to minimize the COx production. In the current investigation, an application of the design of experiments (DOE) along with the artificial neural networks (ANN) in a kinetic study of oxidative dehydrogenation of propane (ODHP) reaction over a synthesized vanadium-graphene catalyst at 400-500. °C presented aiming at minimizing the CO. x... 

In this work, a new model based on multilayer kinetic adsorption mechanism has been proposed to account asphaltene adsorption in porous media under dynamic condition and the model was verified using experimental data obtained in this work and also with those reported in the literature. In the proposed model two steps are considered for asphaltene adsorption. The first step is taken as adsorption of asphaltenes on the surface of the porous media and the second step is taken as adsorption of asphaltenes on the asphaltenes already adsorbed on the porous media. The Crank-Nicholson method, central difference in space and trapezoidal rule in time, giving second order convergence in time was... 

We outline a comprehensive numerical procedure for modeling of species transport and surface reaction kinetics in electrokinetically actuated microfluidic devices of rectangular cross section. Our results confirm the findings of previous simplified approaches that a concentration wave is created for sufficiently long microreactors. An analytical solution, developed for the wave propagation speed, shows that, when normalizing with the fluid mean velocity, it becomes a function of three parameters comprising the channel aspect ratio, the relative adsorption capacity, and the kinetic equilibrium constant. Our studies also reveal that the reactor geometry idealized as a slit, instead of a... 

Quantum yield relations were extended by adding effective conditional parameters in photodegradation of organic pollutants such as intensity of light, wavelength of light, average distance from light source, concentrations of dye/pollutant and photocatalyst, and volume of reactor. The geometry of light source and thin film and particulate photocatalytic systems were considered in analysis. Extended quantum yield that is a dimensionless factor is applicable in various types of dye and photocatalyst. This extended quantum yield allowed us to classify photodegradation as reported by scientific groups, performed in various operational conditions in order to identify the degree of similarity... 

In this research the application of design of experiment (DOE) coupled with the artificial neural networks (ANN) in kinetic study of oxidative dehydrogenation of propane (ODHP) over a vanadium-graphene catalyst at 400-500 °C and a method of data collection/fitting for the experiments were presented. The proposed reaction network composed of consecutive and simultaneous reactions with kinetics expressed by simple power law equations involving a total of 20 unknown parameters (10 reaction orders and 5 rate constants each expressed in terms of a pre-exponential factors and activation energies) determined through non-linear regression analysis. Because of the complex nature of the system, neural... 

This paper presents a state of the art review of adsorption models for a new plant-based surfactant adsorption onto sandstone minerals. The adsorption data at both kinetic and equilibrium modes were obtained from batch experiments. Four adsorption kinetic models, five two-parameter, and six three-parameter equilibrium models were used for interpretation of the obtained data. Among the two and three-parameter isotherm models applied, the Jovanovic and the Khan isotherms showed the best fit, respectively. And the pseudo-second order model presented a better fit than other kinetic models. Finally, a computer-based modeling approach was developed and used for predicting the kinetics of... 

A reduction in catalyst's activity with time-on-stream and the formation of side products are two of the problems associated with catalytic propane dehydrogenation (PDH). Previous studies have indicated that the presence of small amounts of oxygenated additives such as water can reduce coke formation and enhance catalyst activity. The aim of the present work was to develop an appropriate kinetic model for PDH over a commercial Pt-Sn/γ-Al 2O3 catalyst in the presence of small amounts of water. Experimental data were obtained from a previous study where catalytic PDH was carried out in a bench scale reactor system at atmospheric pressure in the temperature range of 575-620°C in the presence of... 

In the present work, the synergetic effect of Ti-based catalysts (TiH2 and TiO2 particles) on hydrogen desorption kinetics of nanostructured magnesium hydride was investigated. Nanostructured 84mol% MgH2-10%mol TiH2-6%mol TiO2 nanocomposite powder was prepared by high-energy ball milling and subjected to thermal analyses. Evaluation of the absorption/desorption properties revealed that the addition of the Ti-based catalysts significantly improved the hydrogen storage performance of MgH2. A decrease in the decomposition temperature (as high as 100°C) was attained after co-milling of MgH2 with the Ti-based catalysts. Meanwhile, solid-state chemical reactions between MgH2 and TiO2 nanoparticles... 

Knowledge of process parameters during and after hot rolling is a significant requirement in order to produce a material with the desired microstructures and mechanical properties. In continuous hot rolling mills, different stages may exist, including water descaling, rolling stands, interstand sections, and run-out table. In each of these sections, various thermal and/or mechanical conditions are applied on the rolling metal that would affect material response in successive stages. In other words, an integrated model should be employed in hot rolling operations to evaluate metal behavior and microstructural events at the same time. Therefore, the thermal-mechanical response as well as... 

During any microbial enhanced oil recovery process, both cells and the metabolic products of bacteria govern the tertiary oil recovery efficiency. However, very accurate examination is needed to find the functionality of these tiny creatures at different reservoir conditions. In this regard, the effect of cell structure on ultimate microbial recovery efficiency which is the most dominant mechanism based on the microorganism types (gram-negative or gram-positive) was systematically investigated. At the first stage, possible different active mechanisms using Bacillus stearothermophilus SUCPM#14 strain were tested using specially designed injection protocol, in situ and ex situ core flooding... 

The rising velocity of air bubbles in surfactant solutions is a sensitive measure for the formation of a dynamic adsorption layer (DAL) at the bubble surface. Due to a certain surface coverage by adsorbed species the bubble surface starts to become immobilized and the rising velocity is retarded. There is a large difference in the retardation effect in presence of the protein β-lactoglobulin (BLG) alone and its mixed solutions with surfactants. In presence of added surfactants BLG forms complexes, which adsorb and retard the bubble rising velocity according to their respective surface activity and adsorption kinetics. While the nonionic surfactant C12DMPO does not show significant increase...