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Modeling of Natural Gas Components Hydrate Formation by Using Neural Network
, M.Sc. Thesis Sharif University of Technology ; Ghotbi, Siroos (Supervisor) ; Taghikhani, Vahid (Supervisor)
Abstract
In this study two approaches were applied to predict the hydrate dissociation pressure of natural gas in the presence of aqueous water. One approach applied van der Waals and Platteeuw solid solution theory & PR EOS the other applied a feed forward multi layers artificial neural network (ANN) with 19 input variables (temperature, existence of hydrocarbon liquid and ice phase, gas phase composition, inhibitor composition in aqueous phase), and one hidden layer with 17 neurons. In comparison of both methods it was concluded that, in temperature above 12℃ , ANN is more accurate than thermodynamic model, but in lower temperature thermodynamic model is comparable with ANN. The trained network...
Molecular Dynamics Study in the Interaction of Intense Femtosecond Laser Pulse with Methane Molecule
, Ph.D. Dissertation Sharif University of Technology ; Sadighi-Bonabi, Rasul (Supervisor) ; Anvari, Abbas (Co-Advisor) ; Asgari, Reza (Co-Advisor)
Abstract
In this project, the ionization and dissociation of methane molecule by intense femto-second lasers has been studied. Dissociation probability is calculated for interacting CH4 molecule under Ti: Sapphire laser pulse with pulse durations of 10- 40fs in intensities at the range of 1014-1016 Wcm-2. Calculations are carried out with time-dependent density functional theory using Gaussian03 and Octopus packages as powerful computational chemical physics programs. Due to importance of the dependence of interaction dynamics to laser parameters, the effect of these parameters including different intensities, polarization, various pulse durations and pulse envelopes are investigated. The optimal...
Origin of the correlation of the rate constant of substrate hydroxylation by nonheme iron(IV)-oxo complexes with the bond-dissociation energy of the C-H bond of the substrate
, Article Chemistry - A European Journal ; Volume 15, Issue 27 , 2009 , Pages 6651-6662 ; 09476539 (ISSN) ; Bagherzadeh, M ; De Visser, S ; Sharif University of Technology
Wiley-VCH Verlag
2009
Abstract
Mononuclear nonheme iron containing systems are versatile and vital oxidants of substrate hydroxylation reactions in many biosystems, whereby the rate constant of hydroxylation correlates with the strength of the C-H bond that is broken in the process. The thermodynamic reason behind these correlations, however, has never been established. In this work results of a series of density functional theory calculations of substrate hydroxylation by a mononuclear nonheme iron(IV)-oxo oxidant with a 2 His/ 1Asp structural motif analogous to aketoglutarate dependent dioxygenases are presented. The calculations show that these oxidants are very efficient and able to hydroxylate strong C-H bonds,...
Conversion of Methane into Heaviour Hydrocarbures using Nanosecond Lasers
, Ph.D. Dissertation Sharif University of Technology ; Sadighi Bonabi, Rasoul (Supervisor)
Abstract
In this thesis the conversion of methane into higher hydrocarbures using pulsed nanosecond lasers has been studied. The lasers of 532 nm of second harmonic of Nd: YAG, 355 nm of 3rd harmonic of Nd: YAG and 248 nm of KrF have been used in this project. Acetylene, ethylen and ethane have been detected using gas chromatography detection system, which showed acetylene as a dominant product. For each wavelength the amount of the laser energy and the fraction of secondary products have been measured. Also the dependence of amount of produced components on chamber pressure has been studied for 355 nm laser. During the irradiation time of methane no considerable changes in temperature and pressure...
Binding energy of bipartite quantum systems: Interaction, correlations, and tunneling
, Article Physical Review A ; Volume 101, Issue 1 , 2020 ; Bathaee, M ; Bakhshinezhad, F ; Rezakhani, A. T ; Bahrampour, A. R ; Sharif University of Technology
American Physical Society
2020
Abstract
We provide a physically motivated definition for the binding energy (or bond dissociation) of a bipartite quantum system. We consider coherently applying an external field to cancel out the interaction between the subsystems, to break their bond and separate them as systems from which no work can be extracted coherently by any cyclic evolution. The minimum difference between the average energies of the initial and final states obtained this way is defined as the binding energy of the system. We show that the final optimal state is a passive state. We discuss how the required evolution can be realized through a sequence of control pulses. The utility of our definition is illustrated through...
Preparation of Ni/MeAl2O4-MgAl2O4 (Me=Fe, Co, Ni, Cu, Zn, Mg) nanocatalysts for the syngas production via combined dry reforming and partial oxidation of methane
, Article Renewable Energy ; Volume 149 , April , 2020 , Pages 1053-1067 ; Rezaei, M ; Nematollahi, B ; Baghalha, M ; Sharif University of Technology
Elsevier Ltd
2020
Abstract
In this paper, a comprehensive study was conducted on the application of various MeAl2O4 spinels (Me = Fe, Co, Ni, Cu, Zn, Mg) as the catalyst support for the preparation of nickel-based catalysts in the combined dry reforming and partial oxidation. These supports were synthesized by a novel facile sol-gel method using propylene oxide as the gelation agent and nickel was deposited on these supports by the deposition-precipitation method. The prepared samples were characterized by N2 adsorption/desorption, XRD, TPR, TPO, CO2-TPD, SEM, and TEM techniques. In addition, the temperature-programmed methane dissociation (TPMD) was performed to evaluate the effect of nickel-support interaction on...
Benchmarking of Monte Carlo model of Siemens Oncor® linear accelerator for 18MV photon beam: determination of initial electron beam parameters
, Article Journal of X-Ray Science and Technology ; Volume 27, Issue 6 , 2 January , 2020 , Pages 1047-1070 ; Hoseini Ghafarokhi, M ; Bolagh, R. S. M ; Haghparast, M ; Zarifi, S ; Nickfarjam, A ; Farhood, B ; Chow, J. C. L ; Sharif University of Technology
IOS Press
2020
Abstract
OBJECTIVE: This study aims to benchmark a Monte Carlo (MC) model of the 18 MV photon beam produced by the Siemens Oncor® linac using the BEAMnrc and DOSXYZnrc codes. METHODS: By matching the percentage depth doses and beam profiles calculated by MC simulations with measurements, the initial electron beam parameters including electron energy, full width at half maximum (spatial FWHM), and mean angular spread were derived for the 10×10 cm2 and 20×20 cm2 field sizes. The MC model of the 18 MV photon beam was then validated against the measurements for different field sizes (5×5, 30×30 and 40×40 cm2) by gamma index analysis. RESULTS: The optimum values for electron energy, spatial FWHM and mean...
Conversion of a weak organic acid to a super acid in the gas phase
, Article Journal of Physical Organic Chemistry ; Volume 21, Issue 2 , 2008 , Pages 112-118 ; 08943230 (ISSN) ; Tavasoli, E ; Sharif University of Technology
2008
Abstract
The effects of selected metal ions on the gas-phase acidity of weak organic acids have been explored using the DFT and Moller-Plesset Perturbation Theory (MP2) calculations. The three organic acids selected for this study were acetic acid (aliphatic), benzoic acid (aromatic), and glycine (amino acid). The acidities of these compounds are compared with the acidity of their Li +-, Na+-, and K+ -complexed species. The results indicate that upon complexation with Li+, Na+, and K+ at 298K, the gas-phase acidity of acetic acid, for example, varies from 345.3 to 218.8, 230.2, and 240.1 kcal/mol, respectively (i.e., its dissociation becomes much less endothermic). These values indicate that a weak...
Thermal stability and strain sensitivity of nanostructured aluminum titanate (Al2TiO5)
, Article Materials Chemistry and Physics ; Volume 223 , 2019 , Pages 202-208 ; 02540584 (ISSN) ; Azarniya, A ; Madaah Hosseini, H. R ; Abedi, M ; Moskovskikh, D ; Sharif University of Technology
Elsevier Ltd
2019
Abstract
In the present work, nanostructured aluminum titanate (Al2TiO5 or AT) was synthesized by the sol-gel method and potential effects of mechanical strain on its phase analysis, morphology, and thermal stability were investigated in some details for the first time, because the thermal instability of AT is beneficial to the fabrication of in-situ aluminum matrix composites. To characterize the particle distribution, microstructure and thermal durability of AT after the strain induction, field-emission scanning electron microscope (FE-SEM), differential scanning calorimetry (DSC), and x-ray diffraction analysis (XRD) were utilized. The experimental results showed that a 3-h ball milling process...
Carbon dioxide reforming of methane by pulsed glow discharge at atmospheric pressure: the effect of pulse compression
, Article Journal of Applied Physics ; Volume 101, Issue 12 , 2007 ; 00218979 (ISSN) ; Modarresi, H ; Sharif University of Technology
2007
Abstract
Methane reforming by carbon dioxide in pulsed glow discharge at atmospheric pressure is examined. The plasma pulse is compressed to less than 50 ns. This compression enables one to work at higher frequencies, over 3 kHz, without glow-arc transition. The main products of the reaction are synthetic gases (H2, CO) and C2 hydrocarbons. Approximately 42% of plasma energy goes to the chemical dissociation, when the reactant ratio is C O2 C H4 =1. At this point, the energy expense is less than 3.8 eV per converted molecule while reactant conversions are relatively high reaching to 55% (C H4) and 42% (C O2). The reactor energy performance even gets better at higher C O2 C H4 ratios. While energy...
A perspective on electrostatics in gas-solid fluidized beds: Challenges and future research needs
, Article 13th International Conference on Fluidized Bed Technology, CFB 2021, 10 May 2021 through 14 May 2021 ; 2021 , Pages 426-431 ; 9781771368506 (ISBN) ; Bi, X. T ; Grace, J. R ; Sharif University of Technology
GLAB Reactor and Fluidization Technologies
2021
Abstract
This paper provides a perspective on the current knowledge and potential areas of future research related to electrostatics in fluidized beds. Aspects addressed include characterization techniques, interplay between electrostatics and hydrodynamics, charge control methods, applications of tribo-electrostatic fluidization systems, and computational simulations which account for electrostatic forces, as well as other forces. This is a complex research field involving fluid mechanics, powders, and electrical physics. © 2021 CFB 2021 - Proceedings of the 13th International Conference on Fluidized Bed Technology. All rights reserved
The formation and dissociation energy of vacancies in cementite: A first-principles study
, Article Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms ; Volume 502 , 2021 , Pages 157-163 ; 0168583X (ISSN) ; Amirhossein Feghhi, S ; Samadfam, M ; Sharif University of Technology
Elsevier B.V
2021
Abstract
Because of the possibility of various types of vacancies in cementite due to its crystalline structure, the focus of this paper was only on vacancies. In this regard, the formation energies of single, two, three and four vacancies of over than 120 different cases were calculated using first-principles method. For the case of single vacancy, the results were in three values of ~1.63, 1.39 and 0.78 eV according to iron vacancies at general positions, iron vacancies located on mirror planes and carbon vacancies in the interstitial positions, respectively. The results for the case of two, three and four vacancies were between from 2.10 to 3.34 eV, from 3.92 to 5.10 eV and from 4.77 to 6.33 eV,...
Gold at crossroads of radical generation and scavenging at density functional theory level: Nitrogen and oxygen free radicals versus their precursors in the face of nanogold
, Article Journal of Physical Organic Chemistry ; Volume 34, Issue 1 , 2021 ; 08943230 (ISSN) ; Kassaee, M. Z ; Ayoubi Chianeh, M ; Fattahi, A ; Sharif University of Technology
John Wiley and Sons Ltd
2021
Abstract
In our previous report (J. Phys. Org. Chem., 2017), we discussed the dual behavior of gold nanocluster (Au3 NC), where it scavenged reactive oxygen species (ROS) while promoted their generation to a lesser extent. Continuing this quest, we investigate the effects of Au3 NC on common reactive nitrogen species (RNS: O=N˙ and O=N-O) and their precursors (O=N-H and O=N-O-H, respectively), at B3LYP/LACVP+* level of theory. We compare the results with those of prevalent ROS (H-O˙ and H-O-O˙) and their precursors (H-O-H and H-O-O-H, respectively). To this end, various parameters are probed such as binding energy (Eb), bond dissociation energy (BDE), bond lengths, Mullikan spin density (MSD),...
Gold at crossroads of radical generation and scavenging at density functional theory level: Nitrogen and oxygen free radicals versus their precursors in the face of nanogold
, Article Journal of Physical Organic Chemistry ; Volume 34, Issue 1 , 2021 ; 08943230 (ISSN) ; Kassaee, M.Z ; Ayoubi-Chianeh, M ; Fattahi, A ; Sharif University of Technology
John Wiley and Sons Ltd
2021
Abstract
In our previous report (J. Phys. Org. Chem., 2017), we discussed the dual behavior of gold nanocluster (Au3 NC), where it scavenged reactive oxygen species (ROS) while promoted their generation to a lesser extent. Continuing this quest, we investigate the effects of Au3 NC on common reactive nitrogen species (RNS: O=N˙ and O=N-O) and their precursors (O=N-H and O=N-O-H, respectively), at B3LYP/LACVP+* level of theory. We compare the results with those of prevalent ROS (H-O˙ and H-O-O˙) and their precursors (H-O-H and H-O-O-H, respectively). To this end, various parameters are probed such as binding energy (Eb), bond dissociation energy (BDE), bond lengths, Mullikan spin density (MSD),...
Effect of nanostructuring on thermal stability and decomposition of aluminium titanate (Al2TiO5): a phase transformation study
, Article Materials Characterization ; Volume 173 , 2021 ; 10445803 (ISSN) ; Madaah Hosseini, H. R ; Amutha, C ; Ramakrishna, S ; Sharif University of Technology
Elsevier Inc
2021
Abstract
As a refractory ceramic, the thermal instability of aluminium titanate (AT or Al2TiO5) has been in the crosshairs of research works in recent years. The studies have indicated that different parameters such as atmosphere, grain size, additives, oxygen pressure, and synthesis method can bilaterally affect the thermal decomposition of AT ceramic and resultant physicomechanical properties. In the present study, the AT nanostructure was synthesized by a citrate sol-gel method and influence of nanostructuring nature on its thermal instability and reaction pathway was explored in some details. It was shown that the reduction of grain size down to 30 nm can destabilize AT, so that the reaction...
High energy efficiency in syngas and hydrocarbon production from dissociation of CH4-CO2 mixture in a non-equilibrium pulsed plasma
, Article Journal of Physics D: Applied Physics ; Volume 38, Issue 20 , 2005 , Pages 3804-3811 ; 00223727 (ISSN) ; Norouzi, S ; Mohammadi, T ; Sharif University of Technology
2005
Abstract
The efficient production of syngas from a CH4+CO2 mixture in an atmospheric pulsed glow discharge, sustained by corona pre-ionization, has been investigated. The products were mainly syngas (CO, H2) and hydrocarbons up to C4, with acetylene having the highest selectivity. The energy efficiency was within 15-40% for different experimental conditions, which demonstrates a comprehensive improvement relative to the achievements of other types of non-equilibrium plasma. These values are, however, comparable with the efficiencies obtained by gliding arc plasmas but this plasma operates at near room temperature. Furthermore, it has been shown that the energy efficiency is increased by decreasing...
Modified carrageenan. 1. H-CarragPAM, a novel biopolymer-based superabsorbent hydrogel
, Article Journal of Bioactive and Compatible Polymers ; Volume 20, Issue 5 , 2005 , Pages 475-490 ; 08839115 (ISSN) ; Pourjavadi, A ; Mahdavinia, G. R ; Zohuriaan Mehr, M. J ; Sharif University of Technology
2005
Abstract
A novel kappa-carrageenan (κC)-based superabsorbing hydrogel was synthesized through graft copolymerization of acrylamide (AAm) onto a κC substrate in the presence of a crosslinking agent. The crosslinked κC-poly(AAm) polymer graft was partially hydrolyzed in alkaline medium to yield a superabsorbent resin, H-carragPAM. The resin structure was confirmed using FTIR spectroscopy. The variables of graft copolymerization (monomer, initiator, polysaccharide and crosslinker concentration, reaction temperature and time as well as stirrer speed) that affected on the ultimate water-swelling capacity were optimized. The time-temperature variation of the copolymerization was investigated in terms of...
Methane conversion to hydrogen and higher hydrocarbons by double pulsed glow discharge
, Article Plasma Chemistry and Plasma Processing ; Volume 25, Issue 1 , 2005 , Pages 19-29 ; 02724324 (ISSN) ; Matin, N. S ; Sharif University of Technology
2005
Abstract
Pulsed atmospheric glow plasma, sustained by corona discharge, was utilized to convert methane. Analysis by gas chromatography showed that hydrogen and C2-products are the main constituents of outlet mixture while C 2+-products with small concentrations were also detected. The chemical energy efficiency turned out to be about 9% for the best result obtained by this type of reactor. It has been shown that more improvement of energy efficiency is possible by increasing ' the pulse repetition rate
Mechanism of catalytic decomposition of CH3I on the Cu(111) surface: A UBI-QEP approach
, Article Langmuir, Washington, DC, United States ; Volume 16, Issue 21 , 2000 , Pages 8095-8099 ; 07437463 (ISSN) ; Gobal, F ; Sharif University of Technology
ACS
2000
Abstract
The method of unity bond index-quadratic exponential potential (UBI-QEP) and the computer simulation of the temperature programmed desorption (TPD) patterns are employed to derive the kinetic and thermodynamic parameters associated with the steps of the pathway we propose for the catalytic decomposition of methyl iodide on the Cu(111) surface. Assuming a highly reactive `hot methyl' surface intermediate and on the basis of our calculations it is concluded that the desorption of a part of this species is responsible for the reported methyl radical TPD peak at 140 K, while a part of this surface species is trapped in the three-fold sites of the Cu(111) surface and desorbs to form the reported...