Browsing by Author "Mollaamin, Fatemeh"

Now showing 1 - 4 of 4

Carbazochrome carbon nanotube as drug delivery nanocarrier for anti-bleeding drug: quantum chemical study.
(2021-12-20T00:00:00Z) Sayiner, Hakan S; Kandemirli, Fatma; Dalgic, Serap Senturk; Monajjemi, Majid; Mollaamin, Fatemeh
The interaction between drugs and single-walled carbon nanotubes is proving to be of fundamental interest for drug system of delivery and nano-bio-sensing. In this study, the interaction of pristine CNT with carbazochrome, an anti-hemorrhagic or hemostatic agent, was investigated with M06-2X functional and 6-31G basis set. All probable positions of related adsorption for these kind drugs were thought-out to find out which one is energetically suitable. Based on the achieved data, the stronger interactions appeared the oxygen atom of C = O group and nitrogen atom of imine groups. The topology analysis of QTAIM (quantum theory of atoms in a molecule) method was accomplished to understand the properties of interactions between the CNT and carbazochrome. Frontier molecular orbital energies of all systems, global index including stiffness, softness, chemical Gibbs energies, and electrophilicity parameters, as well as some other important physical data such as dipole moment, polarizability, anisotropy polarisibility, and hyperpolaribility were calculated, evaluated, and then compared together. The essence of the formed bonding model progress along the reaction roots was further validated using electron localization function (ELF) calculations. The highest values of adsorption energies were determined in the range of 18.24 up to 22.12 kcal mol for these kind systems. The acceptable recovery time of 849 s was obtained for the desorption of carbazochrome from the CNT surface under UV-light. The final results exhibit that carbazochrome can serve as a promising carrier and also as sensitive sensors in any kind of practical application.
Increasing the Performance of {[(1-x-y) LiCoCu] (Al and Mg doped)] O}, xLiMnO, yLiCoO Composites as Cathode Material in Lithium-Ion Battery: Synthesis and Characterization.
(2023-01-18T00:00:00Z) Shahriari, Sara; Mollaamin, Fatemeh; Monajjemi, Majid
Twenty-eight samples of {[(1-x-y) LiCoCu](Al and Mg doped)]O}, xLiMnO, and yLiCoO composites were synthesized using the sol-gel method. Stoichiometric weights of LiNO, Mn(Ac)⋅4HO, Co(Ac)⋅4HO, Al(NO).Ho, Mg(NO)⋅6HO, and Cu(NO).HO for the preparation of these samples were applied. From this work, we confirmed the high performance of two samples, namely, Sample 18, including Al doped with structure "LiCuCoAlMnO" and Sample 17, including Mg doped with structure "LiCuMgCoMnO", compared with other compositions. Evidently, the used weight of cobalt in these two samples were lower compared with LiCoO, resulting in advantages in the viewpoint of cost and toxicity problems. Charge and discharge characteristics of the mentioned cathode materials were investigated by performing cycle tests in the range of 2.2-4.5 V. These types of systems can help to reduce the disadvantages of cobalt arising from its high cost and toxic properties. Our results confirmed that the performance of such systems is similar to that of pure LiCoO cathode material, or greater in some cases. The biggest disadvantages of LiCoO are its cost and toxic properties, typically making it cost around five times more to manufacture than when using copper.
Tailoring and functionalizing the graphitic-like GaN and GaP nanostructures as selective sensors for NO, NO, and NH adsorbing: a DFT study.
(2023-05-06T00:00:00Z) Mollaamin, Fatemeh; Monajjemi, Majid
Langmuir adsorption of gas molecules of NO, NO, and NH on the graphitic GaN and GaP sheets has been accomplished using density functional theory. The changes of charge density have shown a more important charge transfer for GaN compared to GaP which acts both as the electron donor while gas molecules act as the stronger electron acceptors through adsorption on the graphitic-like GaN surface. The adsorption of NO and NO molecules introduced spin polarization in the PL-GaN sheet, indicating that it can be employed as a magnetic gas sensor for NO and NO sensing.
Transition metal (X = Mn, Fe, Co, Ni, Cu, Zn)-doped graphene as gas sensor for CO and NO detection: a molecular modeling framework by DFT perspective.
(2023-03-29T00:00:00Z) Mollaamin, Fatemeh; Monajjemi, Majid
In this research, CO and NO adsorption on doped nanographene (NG) sheets with transition metals (Fe, Ni, Zn) and (Mn, Co, Cu), respectively, have been applied for scavenging of these toxic gases as the environmental pollutants. The values of changes of atomic charge density have illustrated a more significant charge transfer for Ni-doped C-NG through CO adsorption and a more remarkable charge transfer for Co-doped C-NG through NO adsorption. The data of NMR spectroscopy has depicted several fluctuations around the graph of Zn-doped on the nanographene surface. The thermodynamic results from IR spectroscopy have indicated that [Formula: see text] values are almost similar for doped metal transitions of Mn, Co, and Cu on the C-NG nanosheet, while [Formula: see text] has the largest gap of Gibbs free energy adsorption with dipole moment.