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    A new model in correlating the activity coefficients of aqueous electrolyte solutions with ion pair formation

    , Article Fluid Phase Equilibria ; Volume 261, Issue 1-2 , December , 2007 , Pages 313-319 ; 03783812 (ISSN) Mortazavi Manesh, S ; Taghikhani, V ; Ghotbi, C ; Sharif University of Technology
    In this work, the Ion Pair Modified Ghotbi-Vera Mean Spherical Approximation (IP-MGV-MSA) model was proposed to correlate the mean ionic activity coefficients (MIAC) for a number of symmetric and asymmetric aqueous electrolyte solutions at 25 °C. The new model is based on the recently proposed MGV-MSA model by Mortazavi-Manesh et al. In the IP-MGV-MSA model, the effects arising from the ion pair formation in the electrolyte solution was taken into account. Also, in the proposed model, while the cation diameter as well as the relative permittivity of water was considered to be dependent on electrolyte concentration, the anion diameter was independent of electrolyte concentration. The results... 

    Designing a methanol pilot plant

    , Article CHISA 2006 - 17th International Congress of Chemical and Process Engineering, Prague, 27 August 2006 through 31 August 2006 ; 2006 ; 8086059456 (ISBN); 9788086059457 (ISBN) Babazadeh, F ; Haddadi, A. M ; Kazemini, M ; Sharif University of Technology
    One of the ways of giving a considerable handle on the account of developing this processes using simulating software. In this work the primary simulation in Aspen plus software done for comparison of various equations of state. Hence, for preparation of one reliable and exact model, the primary prepared model studied for different kinds of Equations of state, activity coefficient and calculation methods of Equilibrium constant in existing simulator software bed. Designing Methanol pilot plant on the basis of reactor simulation is achieved by using the compatibility between simulation data and empirical data relevant to the industrial unit. The constants of the kinetic model were adjusted... 

    M: XNi100- X (M = Ag, and Co) nanoparticles supported on CeO2 nanorods derived from Ce-metal organic frameworks as an effective catalyst for reduction of organic pollutants: Langmuir-Hinshelwood kinetics and mechanism

    , Article New Journal of Chemistry ; Volume 41, Issue 19 , 2017 , Pages 10948-10958 ; 11440546 (ISSN) Kohantorabi, M ; Gholami, M. R ; Sharif University of Technology
    Royal Society of Chemistry  2017
    In this study, AgxNi100-x, and CoxNi100-x (x = 0, 20, 40, 60, 80, and 100) bimetallic nanoparticles were successfully decorated on the surface of CeO2 nanorods derived from Ce-metal organic frameworks (Ce-MOF). The as-synthesized products were characterized using different techniques including XRD, FE-SEM, EDX, TEM, ICP, and BET. The as-prepared nanocomposites showed remarkable catalytic activity towards the reduction of organic pollutants such as 4-nitrophenol (4-NP), and rhodamine-B dye (RhB) by NaBH4 solution, with high stability and reusability for five consecutive cycles. The obtained results indicated that among these nanocomposites, Ag80Ni20@CeO2, and Co60Ni40@CeO2 exhibited the best... 

    Kinetics of glucose isomerization to fructose by immobilized glucose isomerase (Sweetzyme IT)

    , Article Industrial and Engineering Chemistry Research ; Volume 48, Issue 7 , 2009 , Pages 3271-3278 ; 08885885 (ISSN) Molaei Dehkordi, A ; Shoai Tehrany, M ; Safari, I ; Sharif University of Technology
    We present the kinetic parameters and equilibrium constant of the enzymatic glucose-fructose isomerization reaction with an immobilized glucose isomerase (IGI), Sweetzyme IT, using a batch stirred-tank reactor following the procedure developed by Dehkordi et al. (AIChE J. 2008, 54, 1333). The model predictions were compared with the experimental data and fair agreements were found. The influence of temperature on the equilibrium constant and kinetic parameters of glucose to fructose isomerization reaction was investigated. In addition, the frequency factors and the activation energies were determined by using Arrhenius-like expressions. Furthermore, correlations were found for the maximum... 

    Numerical modeling of surface reaction kinetics in electrokinetically actuated microfluidic devices

    , Article Analytica Chimica Acta ; Vol. 838, issue , August , 2014 , pp. 64-75 ; ISSN: 00032670 Sadeghi, A ; Amini, Y ; Saidi, M. H ; Chakraborty, S ; Sharif University of Technology
    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... 

    Thermodynamic analysis of combustion processes and pollutants emission using nonlinear optimization approach

    , Article Asia-Pacific Journal of Chemical Engineering ; Volume 7, Issue 1 , AUG , 2012 , Pages 80-85 ; 19322135 (ISSN) Farshchi Tabrizi, F ; Zolfaghari Sharak, A ; Zolfaghari Shahrak, A ; Sharif University of Technology
    Mathematical formulation and modeling of combustion processes is an important tool in the understanding of this phenomenon. Determination of equilibrium temperature and composition is often the first stage in calculation of combustion characteristics. There are number of different techniques for simulation of combustion process. In this study a basic model has been developed based on the minimization of Gibb's free energy to simulate the combustion processes. A nonlinear mathematical optimization has been developed based on Lagrange multipliers and solved using Quasi-Newton method written in MathCAD environment. The effect of various parameters such as initial temperature, pressure, and... 

    Binding assessment of two arachidonic-based synthetic derivatives of adrenalin with β-lactoglobulin: Molecular modeling and chemometrics approach

    , Article Biophysical Chemistry ; Volume 207 , 2015 , Pages 97-106 ; 03014622 (ISSN) Gholami, S ; Bordbar, A. K ; Akvan, N ; Parastar, H ; Fani, N ; Gretskaya, N. M ; Bezuglov, V. V ; Haertlé, T ; Sharif University of Technology
    Elsevier  2015
    A computational approach to predict the main binding modes of two adrenalin derivatives, arachidonoyl adrenalin (AA-AD) and arachidonoyl noradrenalin (AA-NOR) with the β-lactoglubuline (BLG) as a nano-milk protein carrier is presented and assessed by comparison to the UV-Vis absorption spectroscopic data using chemometric analysis. Analysis of the spectral data matrices by using the multivariate curve resolution-alternating least squares (MCR-ALS) algorithm led to the pure concentration calculation and spectral profiles resolution of the chemical constituents and the apparent equilibrium constants computation. The negative values of entropy and enthalpy changes for both compound indicated... 

    Thermodynamic evaluation of adsorption of zinc complex and ZnO nano-layer prepared by tscd method based on langmuir adsorption model

    , Article International Journal of Engineering, Transactions B: Applications ; Volume 22, Issue 2 , 2009 , Pages 179-184 ; 1728-144X (ISSN) Vaezi, M. R ; Sadrnezhaad, S. K ; Sharif University of Technology
    Materials and Energy Research Center  2009
    Zinc oxide thin films were deposited on soda-lime glass substrates from an aqueous zinc- containing complex by two-stage chemical deposition (TSCD) method. Longmuir adsorption model showed that the adsorption of atoms on the surface of the substrate was typically physical. The relation between the fractional coverage, θ, with the equilibrium constant of the adsorption reaction was nonlinear indicating that the adsorption was non-ideal. The percentage of porosity, 1-θ, of the thin layer was determined as a function of Zn 2+ concentration of the solution. By application of XRD technique, it was shown that pure crystalline ZnO of controllable thickness could be deposited by TSCD method on the... 

    Fabrication of novel ternary Au/CeO2@g-C3N4 nanocomposite: kinetics and mechanism investigation of 4-nitrophenol reduction, and benzyl alcohol oxidation

    , Article Applied Physics A: Materials Science and Processing ; Volume 124, Issue 6 , 2018 ; 09478396 (ISSN) Kohantorabi, M ; Gholami, M. R ; Sharif University of Technology
    Springer Verlag  2018
    Abstract: Au nanoparticles supported on cerium oxide/graphitic carbon nitride (CeO2@g-C3N4) was synthesized and used as heterogeneous catalyst in redox reaction. The catalyst was characterized by different techniques such as FT-IR, XRD, FE-SEM, EDS, TEM, BET, TGA, and ICP. The as-prepared ternary nanocomposite was used as an effective catalyst for the reduction of toxic 4-nitrophenol to useful 4-aminophenol by NaBH4. The rate constant value of reduction reaction reached up to 0.106 s−1 by Au/CeO2@g-C3N4, which was 3.8, and 8.8 times higher than that of Au@CeO2 (0.028 s−1), and Au@g-C3N4 (0.012 s−1) nanocomposites, respectively. The superior catalytic performance of as-prepared catalyst in... 

    Spectroscopic and thermodynamic studies of interaction between dopamine and cobalt (III) schiff-base complexes

    , Article Scientia Iranica ; Volume 16, Issue 2 C , 2009 , Pages 89-93 ; 10263098 (ISSN) Baniyaghoob, S ; Boghaei, D. M ; Sharif University of Technology
    In this paper, the interactions of cobalt(III) tetradentate Schiff-base complexes, [Co(S-MeO-salophen)]ClO4, (1), [Co(5-NO 2-salophen)]ClO4, (2), and [Co(5-Br-salophen)]ClO 4, (3), with dopamine, an important neurotransmitter, have been investigated. The formation and kinetic constants for complex formation of [Co(3-MeO-salophen)]ClO4, (1), with dopamine were determined spectrophotometrically in H2O/EtOH solution (4:1) at 30°C by using the Benesi-Hildbrand and Guggenheim equations, respectively. The stoichiometry has been found to be 1:1. The rate and equilibrium constants for the coordination of dopamine to (Co(3-MeO-salophen)]ClO4 were found to be 0.0053 min-1 and 1600 dm3 mol-1,... 

    Drug release from ion-exchange microspheres: Mathematical modeling and experimental verification

    , Article Biomaterials ; Volume 29, Issue 11 , 2008 , Pages 1654-1663 ; 01429612 (ISSN) Abdekhodaie, M. J ; Wu, X. Y ; Sharif University of Technology
    This paper presents for the first time a mathematical model for a mechanism of controlled drug release involving both ion exchange and transient counter diffusion of a drug and counterions. Numerical analysis was conducted to study the effect of different factors on drug release kinetics including environmental condition, material properties, and design parameters. The concentration profiles of counterions and drug species, the moving front of ion exchange, and three distinct regions inside a microsphere, namely unextracted region, ion-exchange region and drug diffusion region, were revealed by model prediction. The numerical results indicated that the rate of drug release increased with an... 

    Drug loading onto ion-exchange microspheres: Modeling study and experimental verification

    , Article Biomaterials ; Volume 27, Issue 19 , 2006 , Pages 3652-3662 ; 01429612 (ISSN) Abdekhodaie, M. J ; Wu, X. Y ; Sharif University of Technology
    A new mathematical model was developed and an exact analytical solution without approximations of previous work was derived for the description of the kinetics and equilibrium characteristics of drug loading from a finite external solution onto ion-exchange microspheres. The influence of important parameters pertinent to material properties and loading conditions on the kinetics, efficiency, and equilibrium of drug loading was analyzed using the developed model and equations. The numerical results showed that the rate of drug loading increased with increasing initial drug concentration in the solution or with the relative volume of the external solution and the microsphere. The maximum... 

    Effects of higher oscillation modes on TM-AFM measurements

    , Article Ultramicroscopy ; Volume 111, Issue 2 , 2011 , Pages 107-116 ; 03043991 (ISSN) Pishkenari, H. N ; Meghdari, A ; Sharif University of Technology
    The finite element method and molecular dynamics simulations are used for modeling the AFM microcantilever dynamics and the tip-sample interaction forces, respectively. Molecular dynamics simulations are conducted to calculate the tip-sample force data as a function of tip height at different lateral positions of the tip with respect to the sample. The results demonstrate that in the presence of nonlinear interaction forces, higher eigenmodes of the microcantilever are excited and play a significant role in the tip and sample elastic deformations. Using comparisons between the results of FEM and lumped models, how some aspects of the system behavior can be hidden when the point-mass model is... 

    Prediction of the selectivity coefficient of ionic liquids in liquid-liquid equilibrium systems using artificial neural network and excess Gibbs free energy models

    , Article Particulate Science and Technology ; Volume 28, Issue 4 , 2010 , Pages 379-391 ; 02726351 (ISSN) Dehnavi, S. M ; Pazuki, G ; Goodarznia, I ; Vossoughi, M ; Sharif University of Technology
    In this work, the selectivity coefficients of ionic liquids in liquid-liquid systems were correlated and predicted by the NRTL, UNIQUAC, and Wilson-NRF Gibbs free energy models and also by an artificial neural network system. The three thermodynamic models need six binary interaction parameters between solvent(1)-solvent(2), solvent(1)-ionic liquid, and solvent(2)-ionic liquid pairs in obtaining the selectivity of ionic liquid in liquid-liquid systems. Also, the selectivity coefficients of ionic liquids were modeled using an artificial neural network system. In the proposed neural network system, temperature, molecular weight of ionic liquid, molecular weight of solvents, and mole fractions... 

    Charge-transfer complexes of 4-nitrocatechol with some amino alcohols

    , Article Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy ; Volume 75, Issue 3 , 2010 , Pages 970-977 ; 13861425 (ISSN) Baniyaghoob, S ; Najafpour, M. M ; Boghaei, D. M ; Sharif University of Technology
    Charge-transfer (CT) complexes formed from the reactions of 4-nitropyrocatechol (4-nCat) as an electron acceptor with four amino alcohols: 2-aminoethanol, 1-amino-2-propanol, 4-aminobutanol and N-(2-hydroxyethyl)-1,3-diaminopropane (NHEDAP) as electron donors, have been studied spectrophotometrically in H2O and H2O/EtOH at 20, 25, 30, 35 and 40 °C. The calculated values of the oscillator strength and transition moment confirm the formation of CT-complexes. The thermodynamic and spectroscopic parameters were also evaluated for the formation of CT-complexes. The equilibrium constants ranged from 9.00 to 2.20 l mol-1 (M-1). These interactions are exothermic and have relatively large standard...