Conformational Study of Lidocaine and Bupivacaine by Quantum Mechanical Methods

, M.Sc. Thesis Sharif University of Technology Rabani, Kosar (Author) ; Tafazoli, Mohsen (Supervisor)

Abstract

In this thesis the structure and potential energy surfaces of Lidocaine and bupivacaine were studied by DFT method at B3LYD level calculation using 6-311++G basis set. Both compounds were calculated in water, dimetylsulfoxide, and carbontetracholoride as the solvent using the PCM model.Since the molecules meant to be studied were polar, level of energy in polar solvent is higher than non-polar solvent . The most considerable increase was observed in the amount of energy at 0.01 hartree for water compared with carbon tetracholoride. By changeing in solvent environment the most considerable difference in bond length was observed as 0.01 Ǻ.The spin spin coupling constants 1JCH, 2JCH, 2JHH,...

The role of a vapor-assisted solution process on tailoring the chemical composition and morphology of mixed-halide perovskite solar cells

, Article CrystEngComm ; Volume 20, Issue 31 , 2018 , Pages 4428-4435 ; 14668033 (ISSN) Tafazoli, S ; Timasi, N ; Nouri, E ; Mohammadi, M. R ; Sharif University of Technology

Royal Society of Chemistry 2018

Abstract

Herein, we report a modified two-step method to construct a uniform and pinhole-free polycrystalline perovskite film with large grains up to the microscale using lead mixed-halide (PbI2-PbCl2) precursor solutions to guarantee the device functioning. Commonly used sequential deposition methods based on dip- and spin-coatings are combined with a vapor-assisted solution process to improve the perovskite morphology and tune the residual lead mixed-halides. These can enhance the optical absorption and efficiency of perovskite solar cell (PSC) devices. The impact of the Cl content in the lead mixed-halide precursors and the employed preparation methods on the photovoltaic performance of PSCs are...

Investigating the behavior of cracks in welded zones of supporting structure of spherical pressure vessel under seismic loading

, Article Journal of Constructional Steel Research ; Volume 191 , 2022 ; 0143974X (ISSN) Tafazoli, S ; Ghazi, M ; Adibnazari, S ; Rofooei, F. R ; Sharif University of Technology

Elsevier Ltd 2022

Abstract

In this paper, the numerical studies on the semi-elliptical crack behavior in different locations of welded zones in the supporting structure of a spherical pressure vessel under an earthquake are presented. The cracks in the welded zones of supporting structures under earthquake effects may jeopardize the safety of spherical pressure vessels and result in catastrophic failure. A detailed finite element sub-modeling technique is carried out to compute the mixed-mode stress intensity factors along the crack front. Furthermore, crack behavior with different aspect ratios a/c: 0.25, 0.5, and 0.75 at the weld and the heat-affected zone of the supporting structure is evaluated. The...

The sloshing effects on the crack instability of the spherical tank under the simultaneous effect of internal pressure and earthquake

, Article Thin-Walled Structures ; Volume 185 , 2023 ; 02638231 (ISSN) Tafazoli, S ; Ghazi, M ; Adibnazari, S ; Rofooei, F. R ; Sharif University of Technology

Elsevier Ltd 2023

Abstract

Spherical tanks have an important function in the industry due to the internal pressure of their contents. Also, the supporting structure of the spherical tank controls stability and damage to the tank One of the damages that can lead to a critical situation is an unstable crack in the column-vessel joint. In this study, the sloshing effects on the instability of 10 mm and 20 mm long semi-elliptical cracks with three aspect ratios in the connection zones of the supporting structure under the effect of internal pressure and eleven earthquakes have been investigated. Furthermore, using the finite element sub-modeling method around the crack area and part of the structure, the effect of...

Theoritical Investigation of Metallic Cations and Gas Adsorption on Surface of Carbon Nanostructures

, Ph.D. Dissertation Sharif University of Technology Safdari, Fatemeh (Author) ; Tafazoli, Mohsen (Supervisor) ; Shamkhali, Amir Nasser (Supervisor)

Abstract

Carbon nanostructures are of great importance in scientific and industrial research. Two case of the important two-dimensional carbon nanostructures are graphitic carbon nitride (g-C3N4) and graphene. In the first part of this work, adsorption of important heavy metal cations including Hg+2, Ag+, Cr+3, Pb+2, Cu+2, Ni+2, Cd+2, Tl+, Sb+3, Zn+2 and As+3 on the surface of (g-C3N4) was investigated by density functional theory (DFT). The main purpose of this theoretical study is to evaluate the ability of g-C3N4 to adsorb pollutant cations. The most prominent result of this work was the ability of g-C3N4 for effective adsorption of As+3 and Sb+3 ions from aqeous solutions. Also, another...

Chemical constituents from Salvia macrosiphon

, Article Chemistry of Natural Compounds ; Volume 44, Issue 4 , Volume 44, Issue 4 , 2008 , Pages 518-519 ; 00093130 (ISSN) Matloubi Moghddam, F ; Moridi Farimani, M ; Taheri, S ; Tafazoli, M ; Amin, G ; Sharif University of Technology

Springer New York 2008

Growth of Perovskite Film based on Lead Iodide by Controlling Deposition Parameters for Solar Cells Application

, M.Sc. Thesis Sharif University of Technology Tafazoli, Saeedeh (Author) ; Mohammadi, Mohammad Reza (Supervisor) ; Seyed Reihani, Morteza (Supervisor) ; Riahi, Nastaran (Co-Advisor)

Abstract

Perovskite solar cells, with high efficiency operation, have been candidated as a cost-effective and environmentally friendly technology. Despite the great progress, there are some primarily issues remained regarding to the perovskite film and its fabrication methods. A very common perovskite cell structure is FTO/TiO2/CH3NH3PbI3/Spiro-OMeTAD/Au. Although, this structure has some advantages, lack of full surface coverage of perovskite film leads researchers to put much effort on finding other constructions. This surface inhomogeneity reduces the amount of light absorption and therefore efficiency. One way to produce a complete and uniform film is applying mixed-halide composition; such as...