Browsing by Author "Zare, K."

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Bio-Sensing of [S & N]–Heterocyclic Carbene Corrosion Inhibitors by Sn–Embellished on the Al-Mg Crystal Surface: A DFT Study
(AMG Transcend Association, 2024) Mollaamin, F.; Naghsh, F.; Soofi, N.S.; Zare, K.
The partial electron density states (PDOS) have described an obvious charge accumulation between the Al–Mg alloy and the doped atom of Sn through the recognition of the conduction band region. The physicochemical properties of adsorption on the nanosurface are one of the fundamental parameters for determining and choosing the Langmuir adsorption through IR, NMR, UV-VIS, and HOMO/LUMO and charge distribution results. Therefore, in this article, the ONIOM approach has been performed with a three-layered level of the high level of DFT method using EPR-III, 6-31+G (d,p) and LANL2DZ basis sets by the physicochemical software of Gaussian 16 revision C.01, a medium semi-active part that includes important electronic contributions, and a low-level part that has been handled using MM2 force field approaches. Comparing to (Formula presented) amounts approved a good agreement among computed results, as well as the correctness of the selected isotherm for the adsorption process of benzotriazole → Al-Mg-Sn, 2-mercaptobenzothiazole→ Al-Mg-Sn, 8-hydroxyquinoline → Al-Mg-Sn, and 3-amino-1, 2, 4-triazole-5-thiol → Al-Mg-Sn. The infrared spectra for each of these inhibitor-metal alloy surface have been introduced in the frequency range around 500cm-1-4500cm-1 for benzotriazole → Al-Mg-Sn, 2-mercaptobenzothiazole → Al-Mg-Sn, 8-hydroxyquinoline → Al-Mg-Sn and 3-amino-1, 2, 4-triazole-5-thiol → Al-Mg-Sn with the sharpest peak approximately around 1750cm-1 for benzotriazole → Al-Mg-Sn, 2000cm-1 for 2-mercaptobenzothiazole → Al-Mg-Sn, 3000cm-1 for 8-hydroxyquinoline → Al-Mg-Sn and 3900cm-1 for 3-amino-1, 2, 4-triazole-5-thiol → Al-Mg-Sn. Nuclear magnetic resonance has certainly focused on aluminum shielding in the intra-atomic interaction with aluminum, magnesium, and silicon and simultaneously interatomic interaction with other atoms in organic inhibitors through a variety of high, medium, and low layers of ONIOM methods. Al-Sn(14), Al-Sn(19), and Al-Sn(21) in the Al-Mg-Sn alloy surface with the highest fluctuation in the shielding tensors of NMR spectrum generated by intra-atomic interaction direct us to the most influence in the neighbor atoms generated by interatomic reactions of N→Al, O→ Al, S→ Al through the coating and adsorbing process of Langmuir adsorption. Moreover, based on the computed amounts of UV-VIS spectra for benzotriazole, mercaptobenzothiazole, 8-hydroxyquinoline and 3-amino-1, 2, 4-triazole-5-thiol adsorbed on the Al-Mg-Sn alloy surface, there are maximum adsorption bands between 500nm-2000nm wavelengths for these organic heterocyclic inhibitors joint metal alloy which has illustrated a certain peak with approximately 1000nm wavelength.
In Situ Physicochemical Assessment of Gallium Nitride Nanosheet Sensor Towards Gas Detecting: A DFT Study
(2023.01.01) Esfandiari, B.; Mollaamin, F.; Monajjemi, M.; Aghaie, H.; Zare, K.
This article aims to study the adsorption of hazardous gases of nitric oxide (NO), nitrogen dioxide (NO2) and ammonia (NH3) by using monolayer graphitic GaN nanosheet with the employing density functional theory (DFT). The changes of charge density have shown a more important charge transfer for hexagonal honeycomb nanosheet of gallium nitride (GaN) which acts as the electron acceptor while gas molecules act as the stronger electron donors through adsorption on the graphitic-like GaN surface. The adsorption of NO and NO2 molecules introduced spin polarization in the GaN sheet, indicating that it can be employed as a magnetic gas sensor for NO and NO2 sensing. The partial density of states (PDOS) graphs have explained that the NO and NO2 states in GaN nanosheet, respectively, have more of the conduction band between -5 to -10 eV, while nitrogen and oxygen states have minor contributions. Ga sites in GaN nanosheet have higher interaction energy from Van der Waals' forces with gas molecules. GaN nanosheet represents having enough capability for adsorbing gases of NO, NO2 and NH3 through charge transfer from nitrogen atom and oxygen atom to the gallium element owing to intra-atomic and interatomic interactions.
Selective Inhibitor Detector of Ge-Doped Al-Mg Surface: Molecular Modeling Approach using DFT & TD-DFT Calculations
(AMG Transcend Association, 2024) Mollaamin, F.; Shahriari, S.; Zare, K.
In this review article, we have presented a detailed analysis of the recent advancement of quantum mechanical calculations in the applications of the low-dimensional nanomaterials (LDNs) into biomedical fields like biosensors and drug delivery systems development. Biosensors play an essential role for many communities, e.g. law enforcing agencies to sense illicit drugs, medical communities to remove overdosed medications from the human and animal body etc. Besides, drug delivery systems are theoretically being proposed for many years and experimentally found to deliver the drug to the targeted sites by reducing the harmful side effects significantly. In current COVID-19 pandemic, biosensors can play significant roles, e.g. to remove experimental drugs during the human trials if they show any unwanted adverse effect etc. where the drug delivery systems can be potentially applied to reduce the side effects. But before proceeding to these noble and expensive translational research works, advanced theoretical calculations can provide the possible outcomes with considerable accuracy. Hence in this review article, we have analyzed how theoretical calculations can be used to investigate LDNs as potential biosensor devices or drug delivery systems. We have also made a very brief discussion on the properties of biosensors or drug delivery systems which should be investigated for the biomedical applications and how to calculate them theoretically. Finally, we have made a detailed analysis of a large number of recently published research works where theoretical calculations were used to propose different LDNs for bio-sensing and drug delivery applications.
Structural, Electronic and Thermochemical Characterizing the Graphene Doped with Transition Metals for Nitrogen Dioxide Adsorption: A Gas Sensing Study by Ab Initio Method
(AMG Transcend Association, 2024) Mollaamin, F.; Shahriari, S.; Zare, K.
In this research, nitrogen dioxide (NO2) adsorption on doped pristine graphene (Gr) sheets with transition metals (TM) of manganese (Mn), cobalt (Co), and copper (Cu) has been applied for scavenging this toxic gas as the environmental pollutant. TM@GR yields higher activity toward gas sensing than pure graphene. The thermodynamic results from IR spectroscopy have indicated that o values are similar for different metal transitions of Mn, Co, Cu, which exhibit the ∆Gads,NO2→TM@C−NG accord of the estimated data by all approaches. Our results have provided a favorable understanding of the interaction between TM-doped graphene nanosheet and NO2 gas molecule. The bonding of NO2 molecule to transition metals of Mn, Co, and Cu can be observed as beginning by transferring the unpaired electron into empty d orbitals of transition metal atoms. Moreover, NQR method with EPR-III basis set for N-atoms has approved the efficiency of nitrogen dioxide as the detectors for promising scavengers through the graph analysis of: Ö: −Ṅ = Ö: → Mn@ C-Gr,: Ö: −Ṅ = Ö: →Co @C-Gr,: Ö: −Ṅ = Ö: → Cu @C-Gr complexes. Furthermore, the results of partial electron density states (PDOS) have confirmed an obvious charge accumulation between the graphene and doped atoms Mn, Co, Cu through NO2 adsorption. Frontier molecular orbital’s of HOMO, LUMO, and band energy gap accompanying some chemical reactivity parameters have represented the attributes of molecular electrical transport of (Mn, Co, Cu) doping of carbon nanographene for NO2 adsorption.