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    Theoretical Study of Metallochlorophylls of Forth Period Elements in Periodic Table

    , M.Sc. Thesis Sharif University of Technology Faramarzi, Sadegh (Author) ; Parsafar, Gholamabbas (Supervisor)
    Abstract
    In this study, some properties of metallochlorophylls - compounds produced by replacing Mg2+ in tetrapyrrolic ring of chlorophyll b with divalent ions – of the forth period transit elements of the periodic table have been investigated. Using DFT/B3LYP method and DGDZVP basis set, structures of these compounds were optimized and the energy of electronic levels, Gibbs free energy of formation of complex, contribution of atomic orbitals to formation of molecular orbitals and partial charges in these molecules were computed. The results show that some properties of these complexes cannot be justified by the common theories of complexes. Among these properties is the negligible effect of... 

    Investigation of the Performance and Mechanism of Permeation through Biological Membranes

    , Ph.D. Dissertation Sharif University of Technology Alizadeh, Ali (Author) ; Parsafar, Gholamabbas (Supervisor)
    Abstract
    Ion channels are present in all cell membranes which are the important part of the performances in regulating the flow across the membrane as well as the signaling. We have investigated the water permeation through carbon nanotube (CNT) membranes as a model for the synthetic ion channels, i.e. peptide nanotube channels (PNCs). The effect of different charge configured CNTs which tailored based on these ion channels on the water permeation has been studied. In addition, the temperature dependence of the permeation using statistical models such as continuous time random walk model (CTRW) via molecular dynamics simulation has been investigated. We have found that there is a jump in the... 

    Calculation of Effective Pair Potential Function by Using Pressure−Temperature−Volume Data

    , M.Sc. Thesis Sharif University of Technology Namdari, Fatemeh (Author) ; Parsafar, Gholamabbas (Supervisor)
    Abstract
    In this work, by considering the medium effects and adding the long−range interactions to the isolated pair potential, the concept of the extended effective pair potential of the Lennard−Jones (12, 6, 3) has been purposed for dense systems. Due to lack of any information regarding the parameters of this potential for any fluid, the purpose of this work is to introduce a new method to calculate these parameters using experimental pVT data. Since the extended potential of Lennard− Jones (12, 6, 3) is a general function based on which that an equation of state can be derived (equation of state III) predicts many properties of dense systems that no deviation is observed. Also it doesn’t have... 

    Dependence of Surface Tension on Temperature and Density in the Interface of Liquid & Vapour

    , M.Sc. Thesis Sharif University of Technology Khorsandi, Zahra (Author) ; Parsafar, GholamAbbas (Supervisor)
    Abstract
    In this thesis dependency of surface tension ( ) on temperature (T ) and density (?), for spherical and nearly spherical fluids like argon has been investigated, using an effective Lennard – Jones (12,6) potential along with a new model according to which half of surface molecules are assumed to be in the liquid phase and the other half in the vapor phase, far from the critical point. The obtained result may be expressed as ? ? ? ( The 2 2= +C D C and D parameters are independent of T and ?). Such an investigation has also been done for many fluids, but by using the extended Lennard – Jones (12, 6, 3) function as the effective pair... 

    Modification of Repulsive and Attraction Branches of the Potential Models to Calculate the Equilibrium and Transport Properties of Liquids

    , M.Sc. Thesis Sharif University of Technology Razavi Majarashin, Asghar (Author) ; Parsafar, GHolamabbas (Supervisor)
    Abstract
    Several potential models such as Sutherland (ST) and square-well (SW) potential models are used for studying the equilibrium and transport properties. Near and above the inversion temperature these potential models fail to predict the second virial coefficient, so they are not applicable at high temperatures. ST and SW potential models have two different branches; one branch is related to the attraction forces and the other to the repulsive forces. Each branch has its own unique parameters, for example parameters of attraction branch are ε/k (the depth of the potential model) and λ (the width of the potential model). Repulsive branch has only one parameter, σ (the molecular diameter).... 

    Investigation the Dependency of Surface Tension to Density and Temperature at Dense Systems

    , M.Sc. Thesis Sharif University of Technology Alizadeh Osgooei, Hanieh (Author) ; Parsafar, Gholamabbas (Supervisor)
    Abstract
    In this thesis heat transfer coefficient and temperature distribution of two Non-Newtonian and a Newtonian fluids in stirred vessel are investigated using Computational Fluid Dynamic (CFD). This vessel is agitated with new impeller called MAXBLEND. Non-Newtonian fluids are aqueous solutions of carboxymethyl cellulose 1.5%w/w and xanthan gum 3% w/w and Newtonian fluid is glycerin. This vessel is simulated in laminar regime with Reynolds number less than 14. The results of simulation are compared with correlation proposed by Kawase et al.
    Furthermore as a new research for this impeller, the effects of vessel diameter and position of impeller in the vessel on heat transfer coefficient are... 

    , M.Sc. Thesis Sharif University of Technology Boraghi, Mahsa Sadat (Author) ; Parsafar, Gholamabbas (Supervisor)
    Abstract
    In 2009, a general equation of state (EOS-III) based on an effective near-neighbor pair interaction of an extended Lennard-Jones (3, 6, 12) type has been introduced as : , where is the compressibility factor, p and ρ stand for pressure and molar density , respectively, T is Temperature , and e, f and g are the temperature dependent coefficient of the equation of state . the Z_th and Z_in are the thermal and internal contributions of pressure in the compressibility factor, respectively. this equation of state gives a good description of all types of nano- and bulk –solid and bulk fluid at entire temperature and pressure ranges for which thee is experimental data. Investigation show that... 

    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... 

    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... 

    Study Elongation of a Single Strend DNA on the Surface Under Potential Using Monte Carlo Simulation

    , M.Sc. Thesis Sharif University of Technology Kiani, Sedighe (Author) ; Parsafar, Gholamabbas (Supervisor) ; Tafazzoli, Mohsen (Supervisor) ; Ejtehadi, Mohammad Reza (Co-Advisor)
    Abstract
    In this project, the behavior of single strand DNA (ssDNA) that is end-tethred to surface (surface is covered with an layer of mercaptohexane ) through the Monte Carlo simulation has been investigated. To understand this behavior, a ssDNA has been studied through freely jointed chain (FJC) model with electrostatic, base paring, and base-pair stacking interaction. The concentration of sodium chloride salt in solution is 1 mM and the applied surface potential is -1.5 - +0.25 V. Computational results show that the ssDNA chain can have the following configurations: 1) “very closed”, 2) “closed”, and 3) “open” that considering the amount of energy, the mentioned configurations can be compared... 

    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... 

    User Privacy in Enterprise Mobile Management

    , M.Sc. Thesis Sharif University of Technology Parsafar, Hoda (Author) ; Amini, Morteza (Supervisor)
    Abstract
    The expansion of technology and the increasing use of mobile devices and smartphones have aected various aspects of personal and social life. These include the use of personal mobile devices in enterprise environments called BYODs have a number of positive and negative eects. On the one hand, it would be more cost-eective for an organization or business environment for users to use their own devices, but on the other hand, it poses numerous security and information challenges that are important to manage. These include disrupting the user’s privacy or disseminating organization information to personal devices and thus violating the organization’s security policies. In this study, a model is... 

    Extension of the dense system equation of state to electrolyte solutions

    , Article Iranian Journal of Chemistry and Chemical Engineering ; Volume 26, Issue 1 , 2007 , Pages 17-33 ; 10219986 (ISSN) Parsafar, G ; Panahi, A ; Sharif University of Technology
    2007
    Abstract
    In this work we have applied the Dense System Equation of State (DSEOS) to electrolyte solutions. We have found that this equation of state can predict the density of electrolyte solutions very accurately. It has been tested for different electrolytes solutions at different temperatures and compositions. A hypothetical binary model has been applied to find the dependencies of parameters of this equation of state on solution temperature and composition. Using such a simple model the heat capacity of NaCl solution was calculated for which the absolute percent deviation is less than 2 %. The DSEOS is tested for the following electrolytes: Na2SO4, MgCl2, MgSO4, KCl, NaCl, and NaBr. We found that... 

    Vital role of water in longevity of SARS-CoV-2 and enhancing its binding with human cells

    , Article Journal of the Iranian Chemical Society ; 2021 ; 1735207X (ISSN) Parsafar, G ; Reddy, V ; Sharif University of Technology
    Springer Science and Business Media Deutschland GmbH  2021
    Abstract
    Based on our present knowledge on SARS-CoV-2 virus, which is collectively summarized in this work, it is shown that water plays a crucial role in stabilizing the virus, in such a way that its viability may reduce from a few days to a few seconds in the absence of water layer. Water not only provides a protective shell for the virus in which it is enveloped, but enhances its binding with the human cell. Therefore, one may conclude that the dehydration of the hydrated virus makes it much more vulnerable, due to the fact that if it is exposed to many chemicals it will be deactivated; even by particles in air, such as ozone, singlet oxygen and pollutants. Thermodynamically, the dehydration may... 

    Vital role of water in longevity of SARS-CoV-2 and enhancing its binding with human cells

    , Article Journal of the Iranian Chemical Society ; Volume 19, Issue 1 , 2022 , Pages 203-210 ; 1735207X (ISSN) Parsafar, G ; Reddy, V ; Sharif University of Technology
    Springer Science and Business Media Deutschland GmbH  2022
    Abstract
    Based on our present knowledge on SARS-CoV-2 virus, which is collectively summarized in this work, it is shown that water plays a crucial role in stabilizing the virus, in such a way that its viability may reduce from a few days to a few seconds in the absence of water layer. Water not only provides a protective shell for the virus in which it is enveloped, but enhances its binding with the human cell. Therefore, one may conclude that the dehydration of the hydrated virus makes it much more vulnerable, due to the fact that if it is exposed to many chemicals it will be deactivated; even by particles in air, such as ozone, singlet oxygen and pollutants. Thermodynamically, the dehydration may... 

    Extension of linear isotherm regularity to long chain alkanes

    , Article Iranian Journal of Chemistry and Chemical Engineering ; Volume 22, Issue 2 , 2003 , Pages 1-8 ; 10219986 (ISSN) Parsafar, G ; Kalantar, Z ; Sharif University of Technology
    2003
    Abstract
    In this work, we consider each normal alkane as a hypothetical mixture of methyl and methylene groups, in which the interaction potential of each pair is assumed to be the average effective pair potential. Then, the LIR equation of state (EOS) is extended for such a hypothetical mixture. Also, three basic compounds, namely, propane, n-butane and cyclohexane, are used to obtain the contribution of each carbonic group in the EOS parameters. Using the calculated EOS parameters along with the modified EOS, the density of n-alkanes and their mixtures at different pressures and temperatures are calculated. The average percentage error in density is found to be less than 1.5% for both the pure... 

    Calculation of the transport properties of dense fluids using modified Enskog theory and an appropriate equation of state

    , Article Fluid Phase Equilibria ; Volume 253, Issue 2 , 2007 , Pages 108-117 ; 03783812 (ISSN) Parsafar, G. A ; Kalantar, Z ; Sharif University of Technology
    2007
    Abstract
    In this work, a new method based on the modified Enskog theory (MET) is presented for calculation of transport properties at high densities (ρ > ρc). The main limitation of using the MET is lack of experimental data for co-volume, b0. We have substituted b0 from hard sphere (HS) theory and zero density transport properties from the kinetic theory of gases for HS in the MET expression, because of the fact that dense fluids behave more and less like a HS fluid. As a result, a simple linear expression for the self diffusion (D) and quadratic expressions for viscosity (η) and thermal conductivity (λ) coefficients have been obtained in terms of Y at high densities (ρ > ρc), where Y = (T (∂ p / ∂... 

    Effect of the attraction range of pair potential on the thermodynamic properties of fluids

    , Article Scientia Iranica ; Volume 14, Issue 2 , 2007 , Pages 118-125 ; 10263098 (ISSN) Parsafar, G. A ; Ahadzadeh, I ; Sharif University of Technology
    Sharif University of Technology  2007
    Abstract
    Recently, a new potential model has been proposed for the intermolecular interactions of model pure fluids and it was shown that the derived Equation Of State (EOS), based on this potential, can properly predict the thermodynamic properties of these.fluids. In addition to simplicity and, to some extent, the realistic form, this potential has a parameter (α) which controls the range of the attraction tail. In the first part of this study, the proposed potential and derived EOS are extended to binary mixtures of model fluids. In a similar manner to that of the pure fluids, the results obtained are consistent with the data available from simulation studies. In the second part, after... 

    Deriving analytical expressions for the ideal curves and using the curves to obtain the temperature dependence of equation-of-state parameters

    , Article International Journal of Thermophysics ; Volume 27, Issue 5 , 2006 , Pages 1564-1589 ; 0195928X (ISSN) Parsafar, G. A ; Izanloo, C ; Sharif University of Technology
    2006
    Abstract
    Different equations of state (EOSs) have been used to obtain analytical expressions for the ideal curves, namely, the Joule-Thomson inversion curve (JTIC), Boyle curve (BC), and Joule inversion curve (JIC). The selected EOSs are the Redlich-Kwong (RK), Soave-Redlich-Kwong (SRK), Deiters, linear isotherm regularity (LIR), modified LIR (MLIR), dense system equation of state (DSEOS), and van der Waals (vdW). Analytical expressions have been obtained for the JTIC and BC only by using the LIR, MLIR, and vdW equations of state. The expression obtained using the LIR is the simplest. The experimental data for the JTIC and the calculated points from the empirical EOSs for the BC are well fitted into... 

    Modification of a new potential model used for calculation of the second virial coefficient and zero density transport properties

    , Article Molecular Physics ; Volume 104, Issue 20-21 , 2006 , Pages 3269-3280 ; 00268976 (ISSN) Parsafar, G. A ; Shokouhi, M ; Sharif University of Technology
    2006
    Abstract
    A new hard-core potential model was recently used to calculate thermodynamic properties of some model fluids, including equilibrium properties, such as compressibility factor and internal energy. A Lennard-Jones (LJ) like potential has been used to modify the repulsive part of the potential. The modified potential contains five parameters, namely, R, and HS. The parameter is the tail of the attractive branch whose value changes from zero to one. In this work, we have chosen = 1 to make the potential continuous at separation r = R, where the parameter R is the well width. R lies in the range 1.2 to 2.5, and R = 1.3 was found to be the best value for all real gases studied. The parameter is...