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nahali--masoud
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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) ; 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...
First principles study of oxygen adsorption on nickel-doped graphite
, Article Molecular Physics ; Volume 110, Issue 13 , Feb , 2012 , Pages 1437-1445 ; 00268976 (ISSN) ; 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...
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) ; 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...
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) ; 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) ; 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 ; 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) ; 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) ; 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) ; 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...
Adaptation through Crowdsourcing in Disaster Management: A Complexity Theory Perspective
, Ph.D. Dissertation Sharif University of Technology ; Masoud Talebian (Supervisor) ; Shadnam, Masoud (Supervisor)
Abstract
The increasing frequency and intensity of disasters worldwide are giving rise to increasingly complex situations. Affected communities often struggle to respond effectively and rapidly using only their existing resources and infrastructure, including formal emergency response systems. In this context, voluntary efforts by citizen volunteers play an important role in enhancing communities’ adaptive capacity and resilience. Nevertheless, the considerable potential of volunteer-led disaster response is undermined by challenges related to coordination and organizing. Realizing this potential requires appropriate organizing solutions. This dissertation explores various approaches to organizing...
Long Term Effective Factors on House Price of Metropolises of Iran
, M.Sc. Thesis Sharif University of Technology ; Nili, Masoud (Supervisor)
Abstract
The notable share of housing sector in GDP (approximately five percent) shows this sector’s relation with macroeconomic activities. On the other hand, House as an asset leads housing sector to be affected by monetary and fiscal variables. A dynamic panel data was used in this study to evaluate the relations between housing sector and some macroeconomic variables in metropolises of Iran. As results show, in long term growth of liquidity, GDP per capita and sharp ratio have positive effects, and land per capita has negative effect on housing price in metropolises of Iran. Price increases have not been equal in different cities. Inequality of land price between metropolises and between...
Estimating an Index of Iran’s Informal Economy in 1350-1386 With Concentration on the Impact of Government’s Intervention by EMIMIC Model (The Multiple Indicators-Multiple Causes Model and Error-Correction Model)
, M.Sc. Thesis Sharif University of Technology ; Nili, Masoud (Supervisor)
Abstract
In this research, an Index of Iran informal economy in response to the government interventions in credit, labor and product markets is stimated by EMIMIC model. To do this, first these interventions are measured using principal components analysis. In the model, the variables GDP and employment are used as indicators and taxation rates, government distortions in credit, labor and product markets, government expenditure, per capita income, unemployment and inflation as causes of the informal economy. We conclude these government interventions have affected Iran informal economy and their influence is more than indirect interventions influence such as taxation. The estimated index of Iran...
Water Quality Modeling of Urban Streams
, M.Sc. Thesis Sharif University of Technology ; Tajrishy, Masoud (Supervisor)
Abstract
With altering natural state and increasing impervious surfaces, traditional urbanization leads to deteriorating the environment and water catchments. During the years most efforts in order to control the urban runoff outflow, have been focused on quantity; and awareness about improving water quality has been raised just in the last few years and, which emphasizes on pollution source control. Standard water quality sampling methods are time consuming, expensive and because of sampling in broad geographic areas, difficult; however modeling is a more efficient way in assessing water quality and as worries about non-point source pollution grows, different kinds of models have been used to...
The Political Economy Aspects of the Redistributive Role of Government in a General Equilibrium Micro-founded Macro Model
, M.Sc. Thesis Sharif University of Technology ; Nili, Masoud (Supervisor)
Abstract
The role of government in economy has been a controversial subject in economics. Lately, there has been some fundamental change in evaluating this subject. One could mention two of these as 1) realizing the importance of micro-founded macro model for evaluating policy, and 2) taking into consideration the rent-seeking behavior of politicians. In this research, a general equilibrium in a micro-founded macro model will be discussed and then in political economics framework, the effect of government on this equilibrium will be investigated. Only the redistribution role of government has been considered. First, the model in which a benevolent government is seeking optimal policy is Discussed....
Measurement of Gini Coefficients by Means of Household’s Special CPI in Iran(1984-2005)
, M.Sc. Thesis Sharif University of Technology ; Nili, Masoud (Supervisor)
Abstract
Gini coefficient is the most prevalent index for the measurement of inequality and is usually extracted by means of nominal variables based on income or expenditures of households. In this study we have extracted more accurate Gini coefficients. By using the raw data of Households Budget Survey (HBS) and STATA software, a special CPI for each household of the sample is extracted. Subsequently nominal expenditures are deflated by these special CPIs, and at last, Gini coefficients are extracted from real expenditures. Our findings indicate that in recent years, extracted Gini coefficients are remarkably higher than prevailing ones.
Parametric Evaluation of the Y- Shaped Bracing Frame and Introducing a New Method for Design
, M.Sc. Thesis Sharif University of Technology ; Mofid, Masoud (Supervisor)
Abstract
This paper investigates the behavior of the Y-shaped bracing system. Because of the special type of eccentricity in this system, the behavior of the frame is strongly dependent on the geometrical changes of the braces. So that even in the elastic region, it shows the geometrically nonlinear behavior. The amount of eccentricity is very effective on the nonlinear behavior of the frame. Also the ratio of cross sections of the bracing members has a very important impact on the expected performance of the frame. The results show that this system tolerates large displacements, and can act like a base isolation system. Firstly, using a two-dimensional accurate modeling related to the geometrical...
Assessment of Seismic Behavior Factor of Irregular Midrise Steel Structure
, M.Sc. Thesis Sharif University of Technology ; Mofid, Masoud (Supervisor)
Abstract
The Overstrength, Ductility and the Response Modification Factor (R) for 70 steel X-braced , Inverted-V-Braced and Offcenter Bracing System frames were evaluated by performing pushover analysis of model structure with various stories (3,6,9,12&15 story) and span length (4,6&8 meter). Some result were compared with those from nonlinear dynamic analysis. According to the analysis result the R factors obtained from nonlinear dynamic analysis are 15% more than obtained from pushover analysis and R factors computed from pushover analysis were generally smaller than the values given in the design codes. R factors in Irregular structure in height are about 90% of R values in regular structure in...
Synthesis of γ-Fe2O3 Nanoparticles by Gelatin Mediator and Synthesis of γ-Fe2O3/SiO2/PCA/Ag-NPs Nanostructure Drug Delivery System
, M.Sc. Thesis Sharif University of Technology ; Pourjavadi, Ali (Supervisor)
Abstract
Maghemite (γ-Fe2O3) nanoparticles were produced after high temperature oxidation of gelatin-Fe3O4 nanocomposite, obtained from a common coprecipitation process of Fe2+ and Fe3+ ions in an alkaline medium in the presence of a gelatin protein as an effective mediator. Size, shape, surface morphology and magnetic properties of the prepared γ-Fe2O3 nanoparticles were characterized using XRD, FTIR, TEM, SEM and VSM data. The results revealed that primary, gelatin-Fe3O4 nanocomposite had been formed and next, the gelatin decomposition in furnace produced a spinel structure of γ-Fe2O3. The effects of furnace temperature and time of heating together with the amount of gelatin on the produced...
On The Behavior of Low-Rise, Irregular, Dual Structures
, M.Sc. Thesis Sharif University of Technology ; Mofid, Masoud (Supervisor)
Abstract
The Response modification factor R represents the behavior of the structure such as ductility, overstrength and the inherent redundancy. This factor shall be defined according to the type of lateral force resisting system. However, there are some complexities and/or uncertainties in codes related to the R factor according to the height, form of irregularities and structural systems. Therefore, from the scientific point of view as well as reliability, it is very clear that the R factor cannot be similar for all kinds of structures, categorized as a specific group. In this investigation, assuming a low-rise, vertically irregular structure with a heliport which has a dual structural system...
Modeling Phosphorous Movement in Watersheds with SWAT (Case Study: Kan Watershed)
, M.Sc. Thesis Sharif University of Technology ; Tajrishy, Masoud (Supervisor)
Abstract
Maintaining the quality of water is of paramount importance for lakes with tourist attraction capacity. Inaccurate prediction of the quality state of lake in design phase may lead to some trouble in future. Kan River known as the main source of water feeding for the urban lake located in the north of Chitgar park passes through various villages and restaurants discharging nutrients via runoff and wastewater in the aforementioned river. Previous investigations reveal that phosphorous plays a central role in the water quality of this river and the associated downstream lake. In this research, Kan watershed,located in in the north-west of Tehran, was simulated. Considering the "Total Maximum...