Dr. Sdadegh Afshari
Assistant Professor
Research
Interests
- computer-aided design
Laboratory Personel
Great lab Personel!
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Research Projects
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One of the methods of rapid and easy diagnosis of diseases, which can play a major role in the treatment of the disease, is examination of the gases contained in human exhale. In the present thesis, the interaction of boron nitride nanotubes as pure and contaminated with aluminum and gallium, and some gases that can be exhaled by a human patient was examined. This study was done theoretically using computational chemistry methods. The calculations were performed using the B3LYP density functional theory with a base set of 61-31+G (d) and with the Gaussian 09 program. Geometric structures optimized in terms of energy and the interaction of gases from all directions with the nanotubes have been studied. The results obtained from optimizing structures and investigating interactions, energy of interactions, Gibbs free energy difference, partial charges on atoms, and electron potential levels of structures are calculated and obtained. In this regard, some of the important length and bond angles of biomarker gases and the carbon nanotubes have been studied. The results of studying the partial charges and the energy levels of electron potential, which investigates the possibility of interaction of gas with nanotubes, are according to the results of the interaction study of each of these gases.
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In the present study, the interaction of pure boron nitride nanotubes and boron nitrides infected with aluminum and gallium and some biomarkers gases has been investigated. For this purpose, computational chemistry methods have been used. These calculations were carried out using the B3LYP density functional theory and the base set of 61-31 + G (d) with Gaussian 09 program. Geometric structures were optimized in term of energy, and the interactions of all possible directions of desired gases with the mentioned nanotubes were studied. From the results obtained for each interaction, interaction energy, Gibbs energy, partial charges, and electron potential levels of structures were calculated and investigated. In this regard, some important length and bond angles of biomarker gases and mentioned nanotubes were also studied. The results of studying partial charge showed that interactions between ammonia gas and nanotubes is only possible from the nitrogen atom, and the interaction with hydrogen atoms is not possible at room temperature. These results are aligned with the results of studying the energy level of electron potential of structures. In the case of dimethylamine gas, also the results of both methods of examining the partial charge and the energy level of the electron potential showed that absorption at room temperature was possible from nitrogen and was impossible from hydrogen. The study of the interaction of each of these gases also yielded similar results. So that absorption was carried out on the nitrogen atom of these gases, but hydrogen interactions did not occur. The interaction of hydrogen cyanide gas was also carried out from nitrogen, but there was no interaction of hydrogen. In the case of carbon disulfide gas, there was no interaction between this gas and the nanotubes, because the investigation of the partial charge and the energy level of the electron potential showed no interaction condition. The effect of possible interactions on the energy levels of nanotubes was also studied in this research work.