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Conformational Study of Lidocaine and Bupivacaine by Quantum Mechanical Methods
, M.Sc. Thesis Sharif University of Technology ; 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,...
Effect of treatment time and temperature on microstructure and corrosion behavior of Zn-Ni electrophosphate coating
, Article Journal of Alloys and Compounds ; Volume 688 , 2016 , Pages 596-604 ; 09258388 (ISSN) ; Afshar, A ; Rabani, M ; Sharif University of Technology
Elsevier Ltd
2016
Abstract
In this study, the effect of phosphating time and temperature on microstructure and corrosion behavior of Zn-Ni electrophosphate coating with a galvanized steel as a substrate, were investigated. SEM and X-ray diffraction methods were used for investigation the microstructure and phase analysis, respectively. And immersion test, potentiodynamic polarization test, and Electrochemical Impedance Spectroscopy tests were used for the study of corrosion behavior. The results of this study indicated that the best coating morphology is obtained in the range between 20 and 30 min and 40–50° C. Moreover, results of corrosion studies showed that the corrosion mechanism is under diffusion control due to...
Enhanced local viscosity around colloidal nanoparticles probed by equilibrium molecular dynamics simulations
, Article Journal of Chemical Physics ; Volume 155, Issue 17 , 2021 ; 00219606 (ISSN) ; Saidi, M. H ; Joly, L ; Merabia, S ; Rajabpour, A ; Sharif University of Technology
American Institute of Physics Inc
2021
Abstract
Nanofluids - dispersions of nanometer-sized particles in a liquid medium - have been proposed for a wide variety of thermal management applications. It is known that a solid-like nanolayer of liquid of typical thicknesses of 0.5-1 nm surrounding the colloidal nanoparticles can act as a thermal bridge between the nanoparticle and the bulk liquid. Yet, its effect on the nanofluid viscosity has not been elucidated so far. In this article, we compute the local viscosity of the nanolayer using equilibrium molecular dynamics based on the Green-Kubo formula. We first assess the validity of the method to predict the viscosity locally. We apply this methodology to the calculation of the local...
Enhanced Heat Flow between Charged Nanoparticles and an Aqueous Electrolyte
, Article Langmuir ; Volume 39, Issue 43 , 2023 , Pages 15222-15230 ; 07437463 (ISSN) ; Saidi, M. H ; Rajabpour, A ; Joly, L ; Merabia, S ; Sharif University of Technology
American Chemical Society
2023
Abstract
Heat transfer through the interface between a metallic nanoparticle and an electrolyte solution has great importance in a number of applications, ranging from nanoparticle-based cancer treatments to nanofluids and solar energy conversion devices. However, the impact of the surface charge and dissolved ions on heat transfer has been scarcely explored so far. In this study, we compute the interface thermal conductance between hydrophilic and hydrophobic charged gold nanoparticles immersed in an electrolyte using equilibrium molecular dynamics simulations. Compared with an uncharged nanoparticle, we report a 3-fold increase of the Kapitza conductance for a nanoparticle surface charge of +320...