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Theoretical descriptors response to the calculations of the relative pK a values of some boronic acids in aqueous solution: A DFT study
, Article Computational and Theoretical Chemistry ; Volume 1000 , 2012 , Pages 1-5 ; 2210271X (ISSN) ; Abedin, A ; Fattahi, A ; Sharif University of Technology
2012
Abstract
With the specific target of calculating the pK a values of boronic acids (RB(OH) 2) in aqueous solution we inquired the solute-solvent interactions of these acids and their corresponding conjugate base. Relative pK a values were computed for each boronic acid using methylboronic acid (CH 3B(OH) 2) as a reference. All gas phase computations were performed at (MP2/6-311++G(d,p)//B3LYP/6-31+G(d)) level of theory. Solvation was included in the calculations using the polarized continuum model (PCM) at the HF/6-31G(d,p) level. The geometry optimization of studied structures was performed with DFT computation and the optimized structures were used to carry out Natural Bond Orbital (NBO) analysis....
Direct torque control of brushless doubly-fed induction machines using fuzzy logic
, Article Proceedings of the International Conference on Power Electronics and Drive Systems, 5 December 2011 through 8 December 2011 ; December , 2011 , Pages 619-624 ; 9781612849997 (ISBN) ; Khayyat, A. A ; Sharif University of Technology
2011
Abstract
In this research, a Fuzzy Logic Direct Torque Control (FLDTC) based on stator flux-oriented and machine's relation and equations with voltage and current of both stators have been introduced. Initially, paper focuses on BDFM concept and development of it. The synchronous mode operation of BDFM will be studied, and then by introducing the d-q coordination, the dynamic equation of BDFM will be represents. Furthermore, this paper devotes a new predictive FLDTC in d-q coordination through a short review of some definitions in Fuzzy. In this method a novel expanded rule bases by twelve stator sectors represented. This algorithm is careless to the priority of flux and torque, and it is easily...
Direct torque control of brushless doubly fed induction machine
, Article International Journal of Control and Automation ; Volume 3, Issue 4 , 2010 , Pages 5- ; 20054297 (ISSN) ; Khayyat, A. A ; Sharif University of Technology
2010
Abstract
This article contributes a torque control based on hysteresis for Brushless Doubly Fed Induction Machine (BDFM) through machine analysis and extracting the d-q parameters that influence on the machine behavior. In this research, a Direct Torque Control (DTC) based on stator flux-oriented vectors and machine's relation and equations with voltage and current of both stators have been introduced. The control for the BDFM is implemented by a voltage source inverter connected to the second stator as a torque controller that uses the classical field-oriented control method widely used in voltage sector selection. Finally BDFM as a closed loop model with DTC is simulated and evaluated
Direct Torque Control of Brushless Doubly Fed Induction Machine
, Article SPEEDAM 2010 - International Symposium on Power Electronics, Electrical Drives, Automation and Motion, 14 June 2010 through 16 June 2010 ; June , 2010 , Pages 1744-1747 ; 9781424449873 (ISBN) ; Khayyat, A. A ; Sharif University of Technology
2010
Abstract
This article contributes a torque control based on hysteresis for Brushless Doubly Fed Induction Machine (BDFM) through machine analysis and extracting the d-q parameters that influence on the machine behavior. In this research, a Direct Torque Control (DTC) based on stator flux-oriented vectors and machine's relation and equations with voltage and current of both stators have been introduced. The control for the BDFM is implemented by a voltage source inverter connected to the second stator as a torque controller that uses the classical field-oriented control method widely used in voltage sector selection. Finally BDFM as closed loop model with DTC is simulated and evaluated
Novel manufacturing process of nanoparticle/Al composite filler metals of tungsten inert gas welding by accumulative roll bonding
, Article Materials Science and Engineering A ; Volume 648 , 2015 , Pages 47-50 ; 09215093 (ISSN) ; Noei Aghaei, V ; Dabiri, A. R ; Amirkhanlou, S ; Akhavan, S ; Fattahi, Y ; Sharif University of Technology
Elsevier Ltd
2015
Abstract
In the present work, accumulative roll bonding (ARB) was used as an effective method for manufacturing nanoparticle/Al composite filler metals of tungsten inert gas (TIG) welding. After welding, the distribution of ceramic nanoparticles and mechanical properties of welds were investigated. By applying ARB, ceramic nanoparticles were uniformly dispersed in the composite filler metals. Consequently, the welds produced by these filler metals had a uniform dispersion of ceramic nanoparticles in their compositions. The test results showed that the yield strength of welds was greatly increased when using the nanoparticle/Al composite filler metals. The improvement in the yield strength was...
Structural behavior of sugar radicals formed by proton transfer reaction of deoxycytidine cation radical: Detailed view from NBO analysis
, Article Structural Chemistry ; Volume 23, Issue 4 , 2012 , Pages 1185-1192 ; 10400400 (ISSN) ; Tehrani, Z. A ; Fattahi, A ; Sharif University of Technology
2012
Abstract
The cation radicals of DNA constituents generated by the ionizing radiation initiate the alteration of the bases, which is one main type of cytotoxic DNA lesions. These cation radical spices are known for their role in producing nucleic acid strand break, and it is important to identify the cation radical formation at particular atomic site in these molecules so that the major pathway for the nucleic acid damage may be trapped. In the present study, we explored theoretically energetic, structural, and electronic properties of the possible radicals formed via proton atom abstraction at various sites of sugar part of deoxycytidine cation radical by employing density functional theory at...
Drastic influence of boron atom on the acidity of alcohol in both gas phase and solution phase, a DFT study
, Article Journal of Theoretical and Computational Chemistry ; Volume 12, Issue 1 , 2013 ; 02196336 (ISSN) ; Mehrpajouh, S ; Fattahi, A ; Sharif University of Technology
2013
Abstract
In this study, the drastic influence of the boron atom on the acidity of alcohol has been considered. The calculated ΔHacid (320.9-338.1 kcal/mol) and pKa range of boron containing alcohol (-0.1-9.4) indicate that the boronation of alcohol leads to considerable enhancement of its acidity. For instance, we have obtained the ΔHacid values 338.1, 335.2 kcal/mol and the pKa values 4.12, 2.81 for BH 2CH2OH, BF2CH2OH alcohols, respectively, which are much smaller than that of CH3OH (with ΔHacid = 374.9 kcal/mol and pKa = 15). The increase in the acidity of boronated alcohol can be related to the stabilization of alkoxy ion due to overlap of unoccupied orbital of boron atom with the electron pairs...
Excellent response of the DFT study to the calculations of accurate relative pKa value of different benzo-substituted quinuclidines
, Article Computational and Theoretical Chemistry ; Vol. 1027 , 1 January , 2014 , pp. 191-196 ; Abedin, A ; Fattahi, A ; Hashemi, M. M ; Sharif University of Technology
2014
Abstract
The pKa value for protonated forms of different benzo-substituted quinuclidines in aqueous solution has been calculated using DFT methods (MP2//B3LYP, B3LYP and M06-2X) and 6-311++G(d,p) basis set and are compared with corresponding experimental values. The results were obtained from different theoretical methods so close to the corresponding experimental values but the best agreement were achieved with B3LYP/6-311+G(d,p) level of theory. The average error was found to be less than 1.6pKa unit. Relative pKa values were computed for each protonated benzo-substituted quinuclidine using quinuclidine as a reference. Solvation was included in the calculations in all used different methods using...
What roles do boron substitutions play in structural, tautomeric, base pairing and electronic properties of uracil? NBO & AIM analysis
, Article Journal of Physical Organic Chemistry ; Volume 25, Issue 9 , 2012 , Pages 787-796 ; 08943230 (ISSN) ; Abedin, A ; Shakourian Fard, M ; Fattahi, A ; Sharif University of Technology
Wiley
2012
Abstract
The synthesis of modified versions of deoxyribonucleic acid is an area that is receiving much attention. The replacement of the nitrogen atom on the nucleobases with boron atom has provided insight into deoxyribonucleic acid and ribonucleic acid stability, recognition, and replication at the atomic level. In the present research, we investigated a detailed density functional theory study of the structural, tautomeric, base-pairing ability, bond dissociation energy, and electronic properties of two boron analogues (i.e., boron substitutions at 4-position and 5-position of uracil) of uracil nucleobase. The effects of these modifications on theirs acid-base properties have been considered. Our...
Effect of hydrogen bonds on pK a values: Importance of networking
, Article Journal of the American Chemical Society ; Volume 134, Issue 25 , 2012 , Pages 10646-10650 ; 00027863 (ISSN) ; Abedin, A ; Fattahi, A ; Kass, S. R ; Sharif University of Technology
2012
Abstract
The pK a of an acyclic aliphatic heptaol ((HOCH 2CH 2CH(OH)CH 2) 3COH) was measured in DMSO, and its gas-phase acidity is reported as well. This tertiary alcohol was found to be 10 21 times more acidic than tert-butyl alcohol in DMSO and an order of magnitude more acidic than acetic acid (i.e., pK a = 11.4 vs 12.3). This can be attributed to a 21.9 kcal mol -1 stabilization of the charged oxygen center in the conjugate base by three hydrogen bonds and another 6.3 kcal mol -1 stabilization resulting from an additional three hydrogen bonds between the uncharged primary and secondary hydroxyl groups. Charge delocalization by both the first and second solvation shells may be used to facilitate...
Structural and electronic properties of alkyl-trifluoroborate based ionic liquids: A theoretical study
, Article Journal of Fluorine Chemistry ; Volume 153 , September , 2013 , Pages 96-100 ; 00221139 (ISSN) ; Jamshidi, Z ; Bayat, A ; Fattahi, A ; Sharif University of Technology
2013
Abstract
In this study, ionic liquids formed between 1-ethyl-3-methylimidazolium cation ([emim]+) and alkyltrifluoroborate ([RBF3]-, R = n-CmH2m+1 (m = 1-5)) anions have been investigated theoretically. The interactions between the cation and anions have also been calculated at the MP2/6-311++G(d,p)//B3LYP/6-311++G(d,p) level of theory. The calculated interaction energies were found to decrease in magnitude with the increase of side-chain length in anions. The results of energy decomposition analysis (EDA) show that the interaction of these anions with [emim]+ cation is electrostatic in the nature and the side chain length in the anions has an important effect on the contribution of ΔEelect term. The...
Cooperativity effects of intramolecular OH...O interactions on pK a values of polyolalkyl sulfonic acids in the gas phase and solution: A density functional theory study
, Article Journal of Physical Organic Chemistry ; Vol. 27, issue. 7 , 2014 , p. 604-612 ; Shakourian-Fard, M ; Fattahi, A ; Sharif University of Technology
2014
Abstract
Density functional theory method and B3LYP/6-311++G(d,p) level of theory were used to determine the acidity of alkyl sulfonic acids and polyolalkyl sulfonic acids in the gas and solution (H2O, DMSO, and CH 3CN) phase. Polarized continuum model was applied to calculate pKa values of alkyl sulfonic acids and polyolalkyl sulfonic acids. A comparison between acidity of alkyl sulfonic acids and polyolalkyl sulfonic acids in the gas and solution phase indicates that the acidity strength of polyolalkyl sulfonic acids enhances with the increase of the cooperativity effect of intramolecular hydrogen bonds in polyolalkyl sulfonic acids. Natural bond orbital and quantum theory of atoms in molecules...
Influence of the hydrogen bonding on the basicity of selected macrocyclic amines
, Article Journal of Physical Organic Chemistry ; Volume 25, Issue 9 , 2012 , Pages 803-810 ; 08943230 (ISSN) ; Shakourian Fard, M ; Fattahi, A ; Sharif University of Technology
2012
Abstract
The optimized minimum-energy geometries of different macrocyclic amines and their protonated structures were determined by using ab initio and density functional theory (DFT) calculations. All the gas phase optimizations and energy calculations were performed at the DFT/B3LYP/6-311++G(d,p) level of theory. The HF/6-31 + G(d,p) level was used for all single point calculations in the solution phase. Geometry optimizations indicate that the most stable structures are stabilized by intramolecular hydrogen bonds. The proton affinity (PA) of macrocyclic amines is controlled by the strength of intramolecular hydrogen bonds of macrocyclic amines. These hydrogen bonds strongly influence the basicity...
Multi sensing grasper for minimally invasive surgery
, Article IEEE/ASME International Conference on Advanced Intelligent Mechatronics, AIM, 3 July 2011 through 7 July 2011, Budapest ; July , 2011 , Pages 344-349 ; 9781457708381 (ISBN) ; Zabihollah, A ; Adldoost, H ; Sharif University of Technology
2011
Abstract
In the present work, a multi sensing grasper has been developed for minimally invasive surgery with embedded ZnO piezoelectric and Fiber Bragg Grating sensors. In this model, a sensing patch equipped with three FBG sensors to sense the temperature in rage of 800 n.m and two separated FBG in range of 1550 m.m to detect the displacement in x and y directions. ZnO piezoelectric is highly sensitive to time and provides a good resistance to temperature. Therefore, this sensor is used for measuring the rate of strain and creep coefficient. A finite element approach based on the viscous material theory and plane displacement theory of anisotropic materials has been utilized to obtain the compliance...
Thermochemical properties of some vinyl chloride-induced DNA lesions: Detailed view from NBO & AIM analysis
, Article Structural Chemistry ; Volume 23, Issue 6 , 2012 , Pages 1987-2001 ; 10400400 (ISSN) ; Torabifard, H ; Fattahi, A ; Sharif University of Technology
2012
Abstract
Etheno-damaged DNA adducts such as 3,N4- ethenocytosine, N 2,3-ethenoguanine, and 1,N2-ethenoguanine are associated with carcinogenesis and cell death. These inevitable damages are counteracted by glycosylase enzymes, which cleave damaged nucleobases from DNA. Escherichia coli alkyl purine DNA glycosylase is the enzyme responsible for excising damaged etheno adducts from DNA in humans. In an effort to understand the intrinsic properties of these molecules, we examined gasphase acidity values and proton affinities (PA) of multiple sites of these molecules as well as equilibrium tautomerization and base pairing properties by quantum mechanical calculations. We also used calculations to compare...
Vibration monitoring of wind turbine blade using fiber bragg grating
, Article Wind Engineering ; Volume 34, Issue 6 , 2010 , Pages 721-731 ; 0309524X (ISSN) ; Zabihollah, A ; Zareie, S ; Sharif University of Technology
2010
Abstract
Rapid growth in generating power from wind turbines led to application of long laminated composite blades. However, as the length of blades increases, the risk of failure due to excessive vibration increases. Therefore, a reliable wind power generator requires an efficient and accurate, yet economical structural health monitoring system to detect vibration and apply a reliable control to prevent from unpredicted failure. This paper presents an optimal, low cost and continuous vibration monitoring system for laminated composite blades using Fiber Bragg Grating (FBG). Utilizing a layerwise displacement theory, the Finite Element (FEM) model has been developed for the wind turbine blade. The...
Conformational behavior and potential energy profile of gaseous histidine
, Article Journal of Molecular Structure: THEOCHEM ; Volume 960, Issue 1-3 , November , 2010 , Pages 73-85 ; 01661280 (ISSN) ; Tavasoli, E ; Fattahi, A ; Sharif University of Technology
2010
Abstract
Histidine as a natural amino acid is found to be biologically important and is known to function as a nucleophile or enzyme co-factor, or in proton transfer process. The properties of gaseous aromatic amino acid histidine depend on the structural forms it may take in gas-phase. Ab initio method has been used to characterize the gas-phase conformer/tautomers of histidine. Wide range of possible structures for histidine was surveyed at the MM level, and then the geometries of the unique conformers were refined at the B3LYP/6-311++G (d,p) levels. At this theoretical level, 25 conformers were located for both tautomers of histidine i.e., His [NπH] and His [NτH]. The MM level provides a poor...
Does gold cluster promote or scavenge radicals? A controversy at DFT
, Article Journal of Physical Organic Chemistry ; 2017 ; 08943230 (ISSN) ; Kassaee, M. Z ; Fattahi, A ; Sharif University of Technology
John Wiley and Sons Ltd
2017
Abstract
Anticancer character of gold cluster has been indicated through its free radical scavenging properties. This is in contrast to its free radical promoting ability suggested by other workers. Here, we address this controversy by probing the stabilizing effects of Au3 cluster on RO• vs its impacts on RO-H bond dissociation enthalpy, at B3LYP/ LACVP+* level (RH, methyl, ethyl, n-propyl, i-propyl, n-butyl, t-butyl, and phenyl). In the presence of Au3 cluster, bond dissociation enthalpy of O-H bond and the spin density at the RO• oxygen are reduced dramatically. These are clear evidences for both the Au3 facilitation of the RO-H bond breakage and its scavenging of RO• radical. Since O-Au anchoring...
Does gold cluster promote or scavenge radicals? A controversy at DFT
, Article Journal of Physical Organic Chemistry ; Volume 31, Issue 3 , 2018 ; 08943230 (ISSN) ; Kassaee, M. Z ; Fattahi, A ; Sharif University of Technology
John Wiley and Sons Ltd
2018
Abstract
Anticancer character of gold cluster has been indicated through its free radical scavenging properties. This is in contrast to its free radical promoting ability suggested by other workers. Here, we address this controversy by probing the stabilizing effects of Au3 cluster on RO• vs its impacts on RO–H bond dissociation enthalpy, at B3LYP/ LACVP+* level (R═H, methyl, ethyl, n-propyl, i-propyl, n-butyl, t-butyl, and phenyl). In the presence of Au3 cluster, bond dissociation enthalpy of O–H bond and the spin density at the RO• oxygen are reduced dramatically. These are clear evidences for both the Au3 facilitation of the RO–H bond breakage and its scavenging of RO• radical. Since O–Au...
Theoretical investigation of the effect of hydrogen bonding on the stereoselectivity of the Diels-Alder reaction
, Article New Journal of Chemistry ; Volume 45, Issue 36 , 2021 , Pages 16760-16772 ; 11440546 (ISSN) ; Mahmoodi, M. M ; Fattahi, A ; Sharif University of Technology
Royal Society of Chemistry
2021
Abstract
In this article, we report the computational examination of the impact of hydrogen bonding (HB) on the stereoselectivity of a series of Diels-Alder (DA) reactions. Four different types of diene/dienophile couples were studied including (a) cyclopenta-2,4-dien-1-ol and heteroatom-substituted cyclopentenes, (b) substituted cyclopentadienes andN-protonated 2,5-dihydro-1H-pyrrole, (c) furan andN-protonated 5-azabicyclo[2.1.1]hex-2-ene, and (d)N-protonated cyclopenta-2,4-dien-1-amine and α,β-unsaturated carbonyl compounds. These systems were designed such that the HB can only exist in theexoreaction pathway. The optimized structures of the transition states (TSs) and products, along with the...