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    Calculation of the Thermodynamical Properties of [BMIM][PF6] via Equation of State and Molecular Dynamic Simulations Data

    , M.Sc. Thesis Sharif University of Technology Geraili, Hossein (Author) ; Parsafar, Gholamabbas (Supervisor) ; Tafazzoli, Mohsen (Supervisor) ; Shamkhali, Amir Naser (Co-Advisor)
    Abstract
    In this thesis, We have investigated the accuracy of general equation of state ( EoS III ) and linear isotherm regularity ( EoS I ), introduced on 2009 and 1993, respectively, and the Ghatee’s equation of state ( EoS II ) introduced on 2001, for the pvT data and thermodynamic properties of [BMIM][PF6] ionic liquid. We have carried out simulations at first in a narrow range of pressure, namely within 1-3400 atm and in temperature range from 398 K to 1000 K. The results of fitting of EoS I, EoS II and EoS III into the simulations results, leads to R2 > 0.9936, 0.9800 and 0.9949 respectively, for the pressure range of 1-3400 atm and for the temperature range of 398-1000 K. The results of... 

    Theoretical Investigation of Carbon Monoxide Adsorption on the Nickel Surface in the Macroscopic and Microscopic Scales

    , Ph.D. Dissertation Sharif University of Technology Shamkhali, Amir Nasser (Author) ; Parsafar, Gholamabbas (Supervisor)
    Abstract
    In this work, CO interaction with macroscopic Ni(111) surface and microscopic Nin (n = 2-4) clusters were investigated. First, the CO interaction with various adsorption sites were studied by DFT methods on Ni(111) surface. On the basis of these calculations, hcp site has the strongest interaction with CO adsorbate. Then, the vibrational frequencies of C=O and adsorptive bond on the hcp site were calculated and the results show that anharmonicity of adsorptive bond is more important than C=O bond. Therefore, three potential models are considered for adsorptive bond and the effect of potential models on its thermodynamic properties was investigated. The results show that the effect of... 

    Thermodynamic Properties of Aqueous Electrolyte Solutions Containing Urea

    , M.Sc. Thesis Sharif University of Technology Samieenasab, Ahmad Reza (Author) ; Ghotbi, Siroos (Supervisor) ; Taghikhani, Vahid (Supervisor)
    Abstract
    The behavior of biomolecules in mixtures is affected by the presence of electrolytes. For instance, in the presence of an electrolyte, solubility of most biomolecules like proteins,peptids and amino acids can be increased or decreased. As a biomolecule, urea is a protein denaturant and influences protein folding and protein-DNA binding. The presence of ions can affect the interactions between urea and water In this thesis, experimental data of density and electrical conductance of aqueous solutions of urea-NaCl were obtained at different physical conditions. Density measurement experiments were carried out at different temperatures from 20-40 oC. Apparent and infinite dilution molar volumes... 

    Complexity of Density Dependencies of Thermal- and Internal- Pressure Compared to that of Total Pressure

    , M.Sc. Thesis Sharif University of Technology Sajjadi, Hashem (Author) ; Parsafar, Gholamabbas (Supervisor) ; Goharshadi, Elaheh (Supervisor)
    Abstract
    A simple equation of state (EoS) has recently been introduced (J. Phys. Chem. B 2009, 113, 11977–11987) as (Z-1) v^2=e+f⁄ρ+gρ^2, where Z≡pv⁄RT is the compressibility factor, v=1⁄ρ is molar volume, and e, f, and g are temperature dependent parameters. This EoS has been found to be accurate for all types of nano- and bulk- solids and bulk fluids, in the entire temperature and pressure ranges for which experimental data are reported, except for the isotherms within the critical region.
    The aim of this work is to investigate the validity of a 3-term expression similar to the mentioned EoS for both thermal and internal contributions to the compressibility factor, separately. Such... 

    Investigation of Thermodynamic and Dynamic Properties of Some Solids and Fluids with Nano Dimensions Using Molecular Dynamics Simulation

    , Ph.D. Dissertation Sharif University of Technology Akbarzadeh, Hamed (Author) ; Parsafar, Gholam Abbas (Supervisor)
    Abstract
    The physical characteristics of Pt nanoclusters with different sizes (256-8788 atoms) have been investigated via molecular dynamics simulations. The Pt-Pt radial distribution function, internal energy, heat capacity, enthalpy, entropy of the nanoclusters are calculated at some temperatures. The melting point predicted by the various properties is consistent with each other and shows that the melting temperature increases with the particle size. We have calculated the Gibbs free energy for the Pt bulk and also for its nanoparticle. We have used the thermodynamic integration method to obtain the Gibbs free energy. The total Gibbs free energy is taken as the sum of its central bulk and its... 

    Sensitivity analysis of gas turbine fuel consumption with respect to turbine stage efficiency

    , Article ASME International Mechanical Engineering Congress and Exposition, Proceedings (IMECE) ; Volume 1 , 2012 , Pages 419-423 ; 9780791845172 (ISBN) Zeinalpour, M ; Mazaheri, K ; Irannejad, A ; Sharif University of Technology
    2012
    Abstract
    In this paper, the effect of turbine stage efficiency on fuel consumption of both gas turbines and aerial engines is assessed quantitatively. At the beginning of the gas generator optimization to decrease the fuel consumption, it is necessary to analyze the sensitivity of fuel consumption to its main components efficiencies. This will guide us which component is more important to be optimized. Here a zero-dimensional analysis has been done to determine the effect of turbine stage efficiency on the fuel consumption. Results of this analysis are evaluated in the context of thermodynamic cycle of a gas turbine generator and an aerial engine. As an example, it is shown that if the efficiency of... 

    Combined influences of viscous dissipation, non-uniform Joule heating and variable thermophysical properties on convective heat transfer in microtubes

    , Article International Journal of Heat and Mass Transfer ; Volume 55, Issue 4 , January , 2012 , Pages 762-772 ; 00179310 (ISSN) Yavari, H ; Sadeghi, A ; Saidi, M. H ; Chakraborty, S ; Sharif University of Technology
    Abstract
    This study presents a comprehensive investigation on hydrodynamic and thermal transport properties of mixed electroosmotically and pressure driven flow in microtubes. Particular emphasis is given to investigating the combined consequences of viscous dissipation, non-uniform Joule heating, and variable thermophysical properties. Analytical solutions are obtained using the Debye-Hückel linearization and constant fluid properties assumption, while a numerical solution is presented for variable fluid properties and non-uniform distribution of Joule heating. The results indicate that, viscous heating effect is pronounced significantly when a favorable pressure gradient exists and cannot be... 

    Experimental and numerical investigation of thermal enhancement methods on rammed-earth materials

    , Article Solar Energy ; Volume 244 , 2022 , Pages 474-483 ; 0038092X (ISSN) Toufigh, V ; Samadianfard, S ; Sharif University of Technology
    Elsevier Ltd  2022
    Abstract
    The renewed attention paid to rammed earth materials in recent decades is related to their sustainability, high thermo-buffering capacity and relatively low cost. The energy performance of rammed earth materials can be enhanced with stabilization. However, some of thermal enhancement methods have destructive side-effects. In the current study, the effect of three different methods was investigated on thirteen different alternatives of rammed earth materials to improve energy efficiency of buildings. These methods include using phase change materials, cementitious admixtures and external insulators. Thermo-dynamic parameters such as time lag, thermal conductivity and heat flux were measured... 

    Prediction of asphaltene precipitation during solvent/CO2 injection conditions: A comparative study on thermodynamic micellization model with a different characterization approach and solid model

    , Article Journal of Canadian Petroleum Technology ; Vol. 50, issue. 3 , March , 2011 , p. 65-74 Tavakkoli, M ; Masihi, M ; Ghazanfari, M. H ; Kharrat, R ; Sharif University of Technology
    Abstract
    There are different thermodynamic models that have been applied for modelling of asphaltene precipitation caused by various reasons, such as solvent/CO2 injection and pressure depletion. In this work, two computer codes based on two different asphaltene precipitation thermodynamic models-the first being the thermodynamic micellization model with a different characterization approach and the second being the solid model-have been developed and used for predicting asphaltene precipitation data reported in the literature as well as in the obtained data for Sarvak reservoir crude, which is one of the most potentially problematic Iranian heavy oil reserves under gas injection conditions. For the... 

    Prediction of asphaltene precipitation during solvent/CO2 injection conditions: A comparative study on thermodynamic micellization model with a different characterization approach and solid model

    , Article Journal of Canadian Petroleum Technology ; Volume 50, Issue 3 , 2011 , Pages 65-74 ; 00219487 (ISSN) Tavakkoli, M ; Masihi, M ; Ghazanfari, M. H ; Kharrat, R ; Sharif University of Technology
    Abstract
    There are different thermodynamic models that have been applied for modelling of asphaltene precipitation caused by various reasons, such as solvent/CO2 injection and pressure depletion. In this work, two computer codes based on two different asphaltene precipitation thermodynamic models-the first being the thermodynamic micellization model with a different characterization approach and the second being the solid model-have been developed and used for predicting asphaltene precipitation data reported in the literature as well as in the obtained data for Sarvak reservoir crude, which is one of the most potentially problematic Iranian heavy oil reserves under gas injection conditions. For the... 

    Investigating the effect of the heat transfer correlation on the predictability of a multi-zone combustion model of a hydrogen-fuelled spark ignition engine

    , Article Proceedings of the Institution of Mechanical Engineers, Part D: Journal of Automobile Engineering ; Volume 230, Issue 1 , 2016 , Pages 70-81 ; 09544070 (ISSN) Tabatabaie, T ; Ehteram, M. A ; Hosseini, V ; Sharif University of Technology
    SAGE Publications Ltd 
    Abstract
    Research on the heat transfer in hydrogen-fuelled spark ignition engines indicates that the two most common heat transfer correlations, namely the Annand correlation and the Woschni correlation, cannot perfectly predict the heat flux during the engine cycle. This questions the accuracy of thermodynamic hydrogen engine models because the heat transfer is one of the important submodels in the development of a thermodynamic model. In addition, the Hohenberg correlation and the Shudo-Suzuki correlation have not been evaluated for hydrogen engines. In this study, a thermodynamic model of the closed cycle of a spark ignition engine is developed with a multi-zone combustion submodel to predict the... 

    Analysis of structure-properties relationship in nitrile-butadiene rubber/phenolic resin/organoclay ternary nanocomposites using simple model system

    , Article Polymers for Advanced Technologies ; Volume 21, Issue 5 , April , 2010 , Pages 356-364 ; 10427147 (ISSN) Shojaei, A ; Faghihi, M ; Sharif University of Technology
    2010
    Abstract
    The present study deals with the structure-property relationship of organoclay (OC) filled nanocomposites based on rubber blend comprising of nitrile-butadiene rubber (NBR) and phenolic resin (PH). To obtain a better insight into the characteristics of the NBR/PH/OC hybrid system, a simple model system consisting of NBR/OC nanocomposites is also taken into consideration. A series of NBR/OC and NBR/PH/OC nanocomposites containing a wide range of OC concentrations (2.5-30 phr) are prepared by using traditional open two-roll mill. Structural analysis performed by X-ray diffraction (XRD), scanning electron microscope (SEM), and transmission electron microscope (TEM) exhibits mixed exfoliated and... 

    Thermally conductive rubber-based composite friction materials for railroad brakes - Thermal conduction characteristics

    , Article Composites Science and Technology ; Volume 67, Issue 13 , 2007 , Pages 2665-2674 ; 02663538 (ISSN) Shojaei, A ; Fahimian, M ; Derakhshandeh, B ; Sharif University of Technology
    2007
    Abstract
    This study deals with the thermal conductivity of rubber-based composite friction materials used in railroad vehicles. Based on a commercially available railroad friction material, called here base material (BM), various friction materials containing different thermally conductive fillers (Cu, brass, Al, Al2O3 and talc) are fabricated and then their thermal conductivities are measured at various contents of the fillers. Addition of the thermally conductive fillers causes an increase in thermal conductivity of the friction material from 0.48 up to 5.8 W/m K, depending on the type and content of the filler. In addition, the experimental results reveal that the thermal conductivity of the... 

    Effect of side by side interactions on the thermodynamic properties of adsorbed CO molecules on the Ni(111) surface: A cluster model study

    , Article Molecular Physics ; Volume 108, Issue 10 , 2010 , Pages 1397-1412 ; 00268976 (ISSN) Shamkhali, A. N ; Parsafar, G ; Sharif University of Technology
    Abstract
    The effect of electrostatic interactions on vibrational frequencies and thermodynamic properties of CO adsorbate on the Ni(111) surface is calculated by taking the first and second nearest-neighbour interactions into account. In order to obtain reasonable results, the cluster model of various surface adsorption sites with CO adsorbate is partially optimized, using Density Functional Theory and also the MP2 method for the hcp site. Comparison between DFT and MP2 results shows that DFT results are more reliable for this system. The stretching and bending frequencies of CO adsorbate are calculated using both Partial Hessian Analysis and Cluster-Adsorbate Coupling methods. Stretching and bending... 

    Effect of model potential of adsorptive bond on the thermodynamic properties of adsorbed CO molecules on Ni(111) surface

    , Article Journal of Physical Chemistry B ; Volume 110, Issue 41 , 2006 , Pages 20435-20444 ; 15206106 (ISSN) Shamkhali, A. N ; Parsafar, G ; Sharif University of Technology
    American Chemical Society  2006
    Abstract
    The effect of anharmonicity on the adsorption of CO molecules on the Ni(111) surface has been investigated. The DFT calculations are used to obtain the effective adsorption potential of the CO molecule on the Ni(111) surface. First, using an appropriate slab model, the geometry of adsorption system corresponding to hep, fcc, bridge, and on-top sites with p(2 × 2) arrangement and coverage of 0.25 ML is optimized by the DFT calculations using a plane wave basis set and ultrasoft pseudopotentials; this gives the hep site as the most stable site with De = 185 kJ/mol, for which the equilibrium distance of CO from the surface and C-O bond length on the surface are found to be 1.31 and 1.192 Å,... 

    Adsorption of petroleum monoaromatics from aqueous solutions using granulated surface modified natural nanozeolites: Systematic study of equilibrium isotherms

    , Article Water, Air, and Soil Pollution ; Volume 217, Issue 1-4 , 2011 , Pages 611-625 ; 00496979 (ISSN) Seifi, L ; Torabian, A ; Kazemian, H ; Bidhendi, G. N ; Azimi, A. A ; Charkhi, A ; Sharif University of Technology
    Abstract
    Petroleum monoaromatics including benzene, toluene, ethylbenzene, and xylenes (BTEX) are among the notorious volatile organic compounds that contaminate water and soil. In this study, a surfactant- modified natural zeolite and its relevant granulated nanozeolites were evaluated as potential adsorbents for removal of petroleum monoaromatics from aqueous solutions. All experiments performed in batch mode at constant temperature of 20°C and pH of 6.8 for 48 h. The results revealed that the amount of BTEX uptake on granulated zeolites nanoparticles were remarkably higher than the parent micron size natural zeolite (in the order of four times). The isotherms data were analyzed using five models... 

    An integrated approach for predicting asphaltenes precipitation and deposition along wellbores

    , Article Journal of Petroleum Science and Engineering ; Volume 203 , 2021 ; 09204105 (ISSN) Salehzadeh, M ; Husein, M. M ; Ghotbi, C ; Taghikhani, V ; Dabir, B ; Sharif University of Technology
    Elsevier B.V  2021
    Abstract
    Deposition of asphaltenes upon precipitation is a main flow assurance concern, which propelled the development of various experimental and modeling techniques to accurately predict its occurrence. This work develops an integrated approach combining thermodynamic and deposition modules with a multiphase flow simulator to simultaneously model asphaltenes precipitation and deposition in wellbores. The Peng-Robinson equation of state and the modified Miller-Flory-Huggins theory are used to calculate the thermodynamic properties of the oil and asphaltenes precipitation, respectively. The deposition module is based on conservation laws for asphaltenes transport and is linked to the flow simulator... 

    An investigation into the structure and thermal properties of lead hydroxide

    , Article Scientia Iranica ; Volume 14, Issue 2 , 2007 , Pages 169-173 ; 10263098 (ISSN) Sajadi, S. A. A ; Alamolhoda, A. A ; Hashemian, S. J ; Sharif University of Technology
    Sharif University of Technology  2007
    Abstract
    The compound, lead hydroxide Pb6O4(OH)4, was prepared by a method used for the first time in the authors laboratory. The compound was identified by XRD and it's purity was determined by analytical methods (100%). The thermal characteristics of this compound were investigated by using a thermogravimetry (TGA). This compound was found to be stable at room temperature and at 160°C will decompose completely to produce lead (II) oxide. © Sharif University of Technology, April 2007  

    Thermodynamic properties of aqueous salt containing urea solutions

    , Article Fluid Phase Equilibria ; Volume 325 , July , 2012 , Pages 71-79 ; 03783812 (ISSN) Sadeghi, M ; Held, C ; Samieenasab, A ; Ghotbi, C ; Abdekhodaie, M. J ; Taghikhani, V ; Sadowski, G ; Sharif University of Technology
    2012
    Abstract
    Urea and inorganic ions are present in some of the physiological systems, e.g. urine. Understanding the interactions in urea/salt/water is a preliminary step to shed light on more complicated behavior of multi-component physiological systems. State-of-the-art models as well as thermophysical properties can be applied to understand the interactions in these systems. In order to determine such interactions densities, mean ionic activity coefficients (MIACs), osmotic coefficients, and solubility were measured in aqueous solutions of urea and different salts. Densities were determined at temperatures 293.15, 303.15, and 313.15K for urea concentrations up to 3molal and up to 1molal for NaCl.... 

    A comprehensive study on CO2 solubility in brine: Thermodynamic-based and neural network modeling

    , Article Fluid Phase Equilibria ; Volume 403 , October , 2015 , Pages 153-159 ; 03783812 (ISSN) Sadeghi, M ; Salami, H ; Taghikhani, V ; Robert, M. A ; Sharif University of Technology
    Elsevier  2015
    Abstract
    Phase equilibrium data are required to estimate the capacity of a geological formation to sequester CO2. In this paper, a comprehensive study, including both thermodynamic and neural network modeling, is performed on CO2 solubility in brine. Brine is approximated by a NaCl solution. The Redlich-Kwong equation of state and Pitzer expansion are used to develop the thermodynamic model. The equation of state constants are adjusted by genetic algorithm optimization. A novel approach based on a neural network model is utilized as well. The temperature range in which the presented model is valid is 283-383K, and for pressure is 0-600bar, covering the temperature and pressure...