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    Electronic and Structural Properties of Neutral, Anionic, and Cationic RhxCu4-x (x = 0-4) Small Clusters: A DFT Study

    , Article Journal of Cluster Science ; Volume 24, Issue 1 , 2013 , Pages 273-287 ; 10407278 (ISSN) Arab, A ; Gobal, F ; Nahali, N ; Nahali, M ; Sharif University of Technology
    2013
    Abstract
    In this study, electronic structure, stability, and tendency to exchange electron of neutral, anionic, and cationic RhxCu4-x (x = 0-4) small clusters were investigated by density functional theory calculations. For neutral small clusters, it was found that the most stable structures of Rh4, Rh3Cu and Rh2Cu2 have distorted tetrahedral shape while the most stable structures of RhCu3 and Cu4 have quasi-planer shape. Adding charges to the clusters, caused shapes of the most stable structures undergo variations. Stabilities of the neutral, anionic, and cationic clusters decrease linearly with increasing the copper content. In addition, calculated chemical harnesses indicated that the small... 

    Theoretical study of nitrogen monoxide adsorption on small Six (x = 3-5) clusters

    , Article Molecular Physics ; Volume 109, Issue 2 , 2011 , Pages 229-237 ; 00268976 (ISSN) Nahali, M ; Gobal, F ; Sharif University of Technology
    2011
    Abstract
    Theoretical study of nitrogen monoxide adsorption on small Six (x = 3-5) clusters has been carried out using the advanced hybrid meta-density functional method of Truhlar (MPW1B95). MG3 semi-diffuse basis sets were employed to improve the results. The geometry, adsorption energy, natural bond orbital charge, natural population analysis (NPA)-derived spin density and vibrational frequency of NO adsorption on all optimized nanoclusters were investigated. Also using the NPA, we have investigated the change of bond orders through adsorption. It has been found that NO is capable of making n-centre bonds (n = 1-4) from the nitrogen side but bonds to one site from the oxygen end. In the later case... 

    First principles study of oxygen adsorption on nickel-doped graphite

    , Article Molecular Physics ; Volume 110, Issue 13 , Feb , 2012 , Pages 1437-1445 ; 00268976 (ISSN) Nahali, M ; Gobal, F ; Sharif University of Technology
    2012
    Abstract
    Density functional theory is used in a spin-polarized plane wave pseudopotential implementation to investigate molecular oxygen adsorption and dissociation on graphite and nickel-doped graphite surfaces. Molecular oxygen physisorbs on graphite surface retaining its magnetic property. The calculated adsorption energy is consistent with the experimental value of 0.1eV. It is found that substituting a carbon atom of the graphite surface by a single doping nickel atom (2.8% content) makes the surface active for oxygen chemisorption. It is found that the molecular oxygen never adsorbs on doping nickel atom while it adsorbs and dissociates spontaneously into atomic oxygens on the carbon atoms... 

    Adsorption of carbon monoxide on SixGe4-x(x = 0-4) nano-clusters: A hybrid meta density functional study

    , Article Molecular Physics ; Volume 108, Issue 10 , 2010 , Pages 1317-1327 ; 00268976 (ISSN) Nahali, M ; Gobal, F ; Sharif University of Technology
    2010
    Abstract
    Theoretical study of carbon monoxide adsorption on SixGe4 - x(x = 0-4) nano-clusters has been carried out using advanced hybrid meta density functional method of Truhlar (MPW1B95). MG3 semi-diffuse (MG3S) and correlation consistent valence basis sets with relativistic core potential were employed to improve the results. The agreement of the calculated ionization and dissociation energies with experimental values validates the reported structures of nano-clusters and justifies the use of hybrid meta density functional method. The geometry, adsorption energy, charge distribution, and vibrational frequency of CO adsorption on all possible structures were investigated. The maximum vibrational... 

    A DFT study of carbon monoxide adsorption on a Si4 nano-cluster

    , Article Molecular Physics ; Volume 107, Issue 17 , 2009 , Pages 1805-1810 ; 00268976 (ISSN) Nahali, M ; Gobal, F ; Sharif University of Technology
    2009
    Abstract
    Using the gradient-corrected hybrid density functional method of Predew, Burke, and Ernzerhof (PBEPBE) and the new hybrid meta-density functional method of Truhlar (MPW1B95), the geometry, adsorption energy, vibrational frequency, and charge distribution of carbon monoxide adsorption on a Si4 nano-cluster has been studied. Taking into account spin multicipility in the calculations, a new stable structure of CO absorbed on the Si4 cluster has been found, in addition to the previously reported structures. Exhaustive vibrational frequency analysis of optimized structures shows that some of the formerly reported structures have imaginary vibrational frequencies and are not proper stable... 

    Density Functional Study of Adsorption of Small Molecules on Nano-Clusters

    , Ph.D. Dissertation Sharif University of Technology Nahali, Masoud (Author) ; Gobal, Fereydoon (Supervisor)
    Abstract
    This work investigates adsorption and possible dissociation of a number of small molecules on small clusters and carbonic surface. Theoretical study of carbon monoxide adsorption on SixGe4_x(x=0–4) nano-clusters has been carried out using MPW1B95 density functional. The geometry, adsorption energy, charge distribution, and vibrational frequency of CO adsorption on all possible structures were investigated. The maximum vibrational frequency changes occur in the bridge structures while the most stable structures occur when CO adsorbs on one silicon atom in a flat surface. Adsorption energies of CO on one Si atom are by far more negative than the corresponding value for on Ge atom. Theoretical... 

    Adsorption and dissociation of hydrogen peroxide on small Pd xM3-x (M = Pt, Cu; X = 1-3) clusters: A hybrid density functional study

    , Article Molecular Physics ; Volume 109, Issue 14 , May , 2011 , Pages 1797-1804 ; 00268976 (ISSN) Nahali, M ; Gobal, F ; Arab, R ; Sharif University of Technology
    2011
    Abstract
    The adsorption and dissociation of H2O2 on small PdxM3-x (M=Pt, Cu; x = 1-3) clusters is investigated using the B3PW91 hybrid density functional method. Natural bond orbitals are analysed to obtain partial charges on atoms, dipole moments, bond orders, and hybrid orbitals of the PdxM3-x-H2O2 systems. The calculated adsorption energies are in the range of -0.32 to -2.12 eV. Generally, H2O2 adsorbs on top positions through one of its oxygen atoms and only in a few cases reacts with the cluster through both oxygen and hydrogen sides. In the latter case the cluster sites which are negatively charged interact with the hydrogen atoms. Interestingly, on the triplet Pd2Pt cluster, H2O2 dissociates... 

    A comparative DFT study of atomic and molecular oxygen adsorption on neutral and negatively charged PdxCu3-x (x=0-3) nano-clusters

    , Article Journal of Molecular Structure: THEOCHEM ; Volume 959, Issue 1-3 , 2010 , Pages 15-21 ; 01661280 (ISSN) Gobal, F ; Arab, R ; Nahali, M ; Sharif University of Technology
    2010
    Abstract
    Adsorption of molecular and atomic oxygen on neutral and negatively charged PdxCu3-x (x=0-3) nano-clusters have been studied by density functional theory. It has been observed that modes and energies of adsorption strongly depend on the charge and composition of the nano-clusters. The most stable adsorption mode for molecular oxygen on neutral Pd/Cu nano-clusters is to bridge Pd-Cu site (adsorption energy=-103.7kJmol-1) while on negatively charged nano-clusters bridging of Pd-Pd or Cu-Cu are more stable adsorption modes (adsorption energies=-140.9 and -172.9kJmol-1). Also, the most stable adsorption mode for atomic oxygen on neutral Pd/Cu nano-clusters is on the hollow site (adsorption... 

    Computation of some thermodynamic properties of nitrogen using a new intermolecular potential from molecular dynamics simulation

    , Article Chemical Physics ; Volume 358, Issue 3 , 2009 , Pages 185-195 ; 03010104 (ISSN) Kafshdar Goharshadi, E ; Abbaspour, M ; Namayandeh Jorabchi, M ; Nahali, M ; Sharif University of Technology
    2009
    Abstract
    A new pair-potential energy function of nitrogen has been determined via the inversion of reduced viscosity collision integrals and fitted to obtain an analytical potential form. The pair-potential reproduces the second virial coefficient, viscosity, thermal conductivity, self-diffusion coefficient, and thermal diffusion factor of nitrogen in a good accordance with experimental data over wide ranges of temperatures and densities. We have also performed the molecular dynamics simulation to obtain pressure, internal energy, heat capacity at constant volume, and self-diffusion coefficient of nitrogen at different temperatures and densities using our calculated pair-potential and some other... 

    Vibration Analysis of Dolid-Fluid Interaction to Improve the Aerodynamic Performance of Airfoils with Deflectable Skins

    , M.Sc. Thesis Sharif University of Technology Alami, Nariman (Author) ; Darbandi, Masoud (Supervisor)
    Abstract
    Progress aerodynamic and structural applications has lead to solid-fluid interaction (SFI) engineering. One major application of SFI is to improve of aerodynamic characteristics of airplanes. One option is to use elastic shells.this field of study is so novel and a challenge for future researches. This what current thesis is focused on We use numerical simulation in both fluid and solid parts.In other word, we employ the finite –element method to solve the solid mechanics governing equation and the finite volume element method to treat the fluid dynamics governing equations. The fluid governing equations are 2D navier- stokes equations and the solid part is the 1D Euler – Bernoulli equations... 

    Developing a Parallel DSMC Algorithm for Simulating Flow in Micro-Nano Propulsion Systems

    , M.Sc. Thesis Sharif University of Technology Mirjalili, Vahid (Author) ; Darbandi, Masoud (Supervisor)
    Abstract
    With the rapid development of mico-nano propulsion systems in micro-spacecrafts and micro-sattelites, precise investigation of flow field in these devices has become necessary. Micro propulsion systems usually have a thrust in order of mili Newton, and they can be used for maneuvers of spacecrafts with mass of less than 10 kg. Micro propulsion systems are usually classified according to their thrust generation mechanism to different classes like cold gas, and chemical propulsion systems. Cold gas micro propulsion systems obtain their energy from thermodynamic expansion of gas and not by combustion. If the flow fiel dimensionare comparable to mean free path, rarefaction effects are observed... 

    Simulating Flow over Nanoparticles through Microchannels Using Lattice Boltzmann Method

    , M.Sc. Thesis Sharif University of Technology Setayeshgar, Alireza (Author) ; Darbandi, Masoud (Supervisor)
    Abstract
    Novel manufacturing technologies in micro scales, such as micro machining, guide us through constructing micro scale systems known as MEMS. These systems have a wide range of applications, from fabrication of electrostatic, magnetic, pneumatic sensors and actuators to micro mechanical gears and motors. Also, MEMS applications involve the manipulation of one or more fluids, known as microfluids. Simulation of flow through microchannels over nano particles has important applications in solid particles transport. In this flow, the rarefaction phenomenon will affect the flow behavior and its subsequent impacts such as aerodynamic drag forces. In this work, we use the Lattice Boltzmann method... 

    Analysis and Control Design for TCSC and PSS in a SMIB System Using Hopf Bifurcation

    , M.Sc. Thesis Sharif University of Technology Yasaei, Yasser (Author) ; Karimi, Masoud (Supervisor)
    Abstract
    Analysis and design of power systems are challenging due to ever increasing dimension of the system and also the nonlinearities involved in the system. The conventional approach is to use linear analysis tools and then investigate the nonlinear impacts by the means of computer simulations. This requires great deal of trial and error and it is not always a timely approach. In this project, we initiate a comprehensive nonlinear analysis for a single-machine infinite-bus system by studying a Hopf bifurcation in its dynamics. We use results of our nonlinear analysis to study how a capacitive compensation such as TCSC works. Subsequently, we design a nonlinear controller for a PSS to have... 

    Modelling Point and non Point Source of Nitrate with SWAT in the Jajrood River Watershed

    , M.Sc. Thesis Sharif University of Technology Jamshidi, Mahdi (Author) ; Tajrishy, Masoud (Supervisor)
    Abstract
    To investigate boiling heat transfer characteristics of nanofluids, transient quenching¬ experiments of a high temperature silver sphere in water-based nanofluids with Ag and TiO2 nanoparticles were performed. A silver sphere of 10 mm in diameter at the initial temperature of 700o C was quenched in the nanofluids at the temperature of 90o C. The results showed considerable reduction in the quenching ability of nanofluids compared to that of pure water. The presence of nanoparticles in water caused film boiling mode to vanish at lower temperatures depending on the mixture concentration. Computed heat transfer rates in nanofluids were lower than those in pure water. In the quenching... 

    Nonlinear Performance of 3-D Steel Structures by Scaled Nonlinear Dynamic Procedure

    , M.Sc. Thesis Sharif University of Technology Hashemian, Behdad (Author) ; Mofid, Masoud (Supervisor)
    Abstract
    It is well known that the most rigorous method to assess the performance and to predict the seismic demands of a structure subjected to earthquake is nonlinear time history analysis. However, this technique is accompanied by complexities and difficulties in evaluating the seismic demands of structures and requires superior knowledge and skill. As a result, in recent years, nonlinear static analysis has been proposed in performance based design procedures. One of the primary assumptions of nonlinear static procedures is that the behavior of a structure with multiple degrees of freedom (MDOF) subjected to seismic ground motion can be estimated from the response of an oscillator with a single... 

    A Feasibility Study in Fuel Cell Hydrogen Storage Capacity Increase Using Carbon Nanotubes Technology and Molecular Dynamics Simulation

    , M.Sc. Thesis Sharif University of Technology Sabouri, Moslem (Author) ; Darbandi, Masoud (Supervisor)
    Abstract
    Hydrogen fuel cell is one important choice to supply energy for vehicles in near future. The lack of a safe but inexpensive technology to store hydrogen in a vehicle tank is a serious challenge to commercialize the application of fuel cells. Past experiments have shown that carbon nanostructures, especially single walled carbon nanotubes, have considerable capacity to boost up hydrogen storage. Therefore, many studies have been performed to investigate the possibility of higher hydrogen storage capability using nanostructures for the past decade. Molecular dynamics method which is considered as one of the most important tools in studying nanostructures has shown vast applications in these... 

    Parametric Study for a Type of Steel Bracing System (Chevron Knee Bracing)on Simple RC Frames

    , M.Sc. Thesis Sharif University of Technology Piroozan, Arash (Author) ; Mofid, Masoud (Supervisor)
    Abstract
    In this research, a structural lateral bracing system called ‘Chevron Knee Bracing’ (CKB) on reinforced frames is investigated. This new form of framing system is constructed through the knee and the diagonal brace elements. The diagonal brace component provides the required level of lateral stiffness and stays in the elastic range without buckling at any time. However, the knee part is a fuse-like component that dissipates energy by the formation of plastic flexural and/or shear hinges at its ends and mid-span, when the building is subjected to severe lateral loads. For this purpose, first, by elastic studying of the system, three new and practical parameters are established. Then, the best... 

    Study on Nucleation and Growth of Titanium Dioxide Nano Particles via Gel-Sol Method

    , M.Sc. Thesis Sharif University of Technology Shahini, Sharif (Author) ; Askari, Masoud (Supervisor)
    Abstract
    Nanotechnology is an efficient method suitable for fabrication and production of minimal single dimensional nanometric structures. Such materials and systems can be logically designed that lead to new and optimized biological, chemical and physical properties and characteristics due to their size. Nucleation and growth –appearance of a new phase out of an old phase – is a ubiquitous phenomenon in nature. Fundamental understanding of nanoparticles nucleation and growth mechanism allows more control on form, size and composition and allows tuning of the above said properties easily with use of different reactive conditions as a result of this ability . Nanoparticles of titania are one of... 

    On the Parametric Analysis of Structural Response of Base Plate Connections through FEM

    , M.Sc. Thesis Sharif University of Technology Khodaei, Sina (Author) ; Mofid, Masoud (Supervisor)
    Abstract
    Base plate is one of the important and sensitive elements of a structure which roles as a connector of force and moment in column to foundation joint and prevents from stress concentration in the joint area. As until now there has been several numerical and experimental researches conducted about base plate connections, but in practice for design, base plate is considered as a cantilever beam which undertakes compressive force and bending moment. In this method of design many important factors such as separation and deflection of base plate, interaction of base plate with bolts and foundation aren’t taken into consideration. Therefore there is an urgent need to design base plates considering... 

    Synthesis of Composite Membranes Based on Polyaniline for Gas Separation

    , M.Sc. Thesis Sharif University of Technology Oftadeh, Fatemeh (Author) ; Forounchi, Masoud (Supervisor)
    Abstract
    Polymeric membranes based on polyaniline and PVDF were prepared by using cast-solvent film method. The effects of various parameters including polyaniline synthesis temparature, thickness of the PANI/PVDF films and feed pressure were investigated. The results obtained from exprimental data showed increasing permeability with reducing the thickness of the film and increasing feed pressure. Increasing polyaniline synthesis temprature increased the permeability of PANI/PVDF films. Reducing the films thikcness and increasing the feed pressure decreased the selectivity of films for the , and . The results showed increasing selectivity for PANI/PVDF films by using PANI produced at 10°C....