Browsing by Author "Shahriari, S."

Now showing 1 - 8 of 8

Influence of Transition Metals for Emergence of Energy Storage in Fuel Cells through Hydrogen Adsorption on the MgAl Surface
(2024.01.01) Mollaamin, F.; Shahriari, S.; Monajjemi, M.
In this article, the characterization of intermetallic MgAl and the possibility for hydrogen storage in the fuel cells through doping with transition metals including Ni, Pd, Pt, Cu, Ag and Au have been investigated. The importance of the electrical double layer at the interface between a metal and Mg/Al atoms together with its interaction with hydrogen molecule to produce initially electrostatic adsorption are highlighted. The important step in which molecules enable energy storage is production of a physical barrier where a physical adsorbed barrier of molecules prevent movement near the metal surface or decrease in metal reactivity where chemisorbed hydrogen molecule stick to active area on the metal surface. The projected density of state can also estimate a certain charge assembly between (Ni, Pd, Pt, Cu, Ag, Au) and MgAl surface which indicate the complex dominant of metallic features and an exact degree of covalent traits between transitions metals and MgAl surface during H-2 adsorption. In the nuclear magnetic resonance spectroscopy, it has been observed the remarkable peaks around metal elements of Ni, Pd, Pt, Cu, Ag, Au through the doping on the MgAl nanoalloy, however there are some fluctuations in the chemical shielding behaviors of isotropic and anisotropy attributes. Furthermore, all accounted Delta G(dop)(0) amounts are very close, which demonstrate the agreement of the measured specifications by all methodologies and the reliability of the computing values.
Interaction of Nano-Boron Nitride Sheets with Electrodes in Lithium Ion Battery for Increasing Voltage and Amperage
(Pleiades Publishing, 2024) Monajjemi, M.; Mollaamin, F.; Shahriari, S.; Khalaj, Z.; Sakhaeinia, H.; Alihosseini, A.
Nano-Boron nitride compounds have displayed a great potential as anode materials for lithium ion batteries (LIBs) due to their unique structural, mechanical, and electrical properties. The measured reversible lithium ion capacities of Graphene/(h-BN)2/Graphene(G/h-BN/G) based anodes are considerably improved compared to the conventional graphite-based anodes. In this study, the boron nitride sheet has been localized inside the graphene as an option to enhance the electrochemical ratio. Additionally, we have found the structure of G/h-BN/G can improve the capacity and electrical transport in C-BN sheets-based LIBs. Therefore, the modification of BN sheet and design of G/h-BN/G structure provide strategies for improving the performance of BN-G-based anodes. G/h-BN/G could also be assembled into free-standing electrodes without any binder or current collector, which will lead to increase specific energy density for the overall battery design. Finally, we fabricated a novel LIBs and tested our method and we found this system in similar condition using G/h-BN/G increases the voltage and amperage in LIBs. For increasing the capacity, voltage, and amperage for LIBs the composite materials play a strong role. Any theoretical studies in electrode materials (anode and cathode) of lithium ion batteries and subsequent experimental testing with the results of theory can help us to fabricate powerful batteries with low cost. Using Graphene/(h-BN)2/ Graphene(G/h-BN/G) based anodes with a suitable composite for cathode materials exhibit high voltages and amperages compared with similar conditions of the previous LIBs.
Interaction of Nano-Boron Nitride Sheets with Electrodes in Lithium Ion Battery for Increasing Voltage and Amperage
(2024.01.01) Monajjemi, M.; Mollaamin, F.; Shahriari, S.; Khalaj, Z.; Sakhaeinia, H.; Alihosseini, A.
Nano-Boron nitride compounds have displayed a great potential as anode materials for lithium ion batteries (LIBs) due to their unique structural, mechanical, and electrical properties. The measured reversible lithium ion capacities of Graphene/(h-BN)2/Graphene(G/h-BN/G) based anodes are considerably improved compared to the conventional graphite-based anodes. In this study, the boron nitride sheet has been localized inside the graphene as an option to enhance the electrochemical ratio. Additionally, we have found the structure of G/h-BN/G can improve the capacity and electrical transport in C-BN sheets-based LIBs. Therefore, the modification of BN sheet and design of G/h-BN/G structure provide strategies for improving the performance of BN-G-based anodes. G/h-BN/G could also be assembled into free-standing electrodes without any binder or current collector, which will lead to increase specific energy density for the overall battery design. Finally, we fabricated a novel LIBs and tested our method and we found this system in similar condition using G/h-BN/G increases the voltage and amperage in LIBs. For increasing the capacity, voltage, and amperage for LIBs the composite materials play a strong role. Any theoretical studies in electrode materials (anode and cathode) of lithium ion batteries and subsequent experimental testing with the results of theory can help us to fabricate powerful batteries with low cost. Using Graphene/(h-BN)2/ Graphene(G/h-BN/G) based anodes with a suitable composite for cathode materials exhibit high voltages and amperages compared with similar conditions of the previous LIBs.
Molecular dynamic and docking study of chemical structure of new corona viruses lineages of Omicron BA.n sub-variants (n=1-5); BA.4 or BA.5 strains exhibit the most concern
(2024) Monajjemi, M.; Shahriari, S.; Mollaamin, F.; Najaflou, N.
The first dominant of Omicron-Covid-19 (BA.1) was produced around thirty mutations in its Spike protein in 2019. Quickly BA.1 became the dominant variant worldwide. Omicron is dangerous for public health concern due to its high infectivity and antibody evasion. Omicron has three lineages or sub variants, BA.1, BA.2, and BA.3. Among them, BA.1 is the currently prevailing sub variant. Omicron membrane protein, and nucleus capsid proteins. BA.4 and BA.5 are two newly-designated Omicron lineages. They are Omicron viruses with a new combination of mutations containing critical spike protein as a concern for human. In terms of their mutations, BA.4 and BA.5 share mutations across their genomes with both BA.1 and BA.2, but are most similar to BA.2. L452R that previously seen in Kappa, Delta, Epsilon variants and also F486V, and R493 can be seen in both BA.4 and BA.5 where differ from one another in mutations that are outside of the spike gene Data on BA.4 and BA.5, which were first detected in South Africa in early 2022, remain limited. But, these variants seem to spread more quickly than earlier versions of Omicron, such as BA.2, and may be better at dodging the immune system's defenses. By this work, we simulated the spike protein structures, along with peptide-like inhibitor structure of the 7QO7, 7WE9, 7WPC and 7DF4 structures including small-molecule inhibitors, via molecular dynamic and docking methods. Several genomes of various coronaviruses using BAST and MAFFT software have been evaluated.
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.
Synthesis of Nano C60-[Fe3O4/SiO2/GeO2] as Efficient Catalyst Disinfection
(Pleiades Publishing, 2024) Monajjemi, M.; Mollaamin, F.; Shahriari, S.; Mohammadi, S.
The C60/Fe3O4/SiO2/GeO2 composite was synthesized containing core/shell/shell nanomaterial by layer/layer gel method. The C60/Fe3O4/SiO2/GeO2 composite was characterized by X-ray diffraction, field emission scanning electron microscopy fitted through scanning electron microscopy, energy dispersive X-ray spectroscopy, fourier transform infrared spectroscopy, transmission electron microscopy and UV-visible. Magnetic behavior of the synthesized product was evaluated by vibrating-sample magnetometer. The data exhibited that magnetite composites have been properly coated. This system can be applied for recycling photosensitizing way using solar energy for water disinfection. Results were reported and for degradation organic compounds via producing a single oxygen. This approach comprises C60 amino fullerene as a sensitizer for singlet oxygenation and Fe3O4/SiO2/GeO2 encapsulating magnetite nanoparticles. Fast degradation of furfuryl alcohol and methylene blue under UV-visible light exhibit that this irradiation activity of C60 amino fullerene-derivatives is related to the photosensitization of single oxygen. Significant single oxygen production using C60/Fe3O4/SiO2/GeO2 system causes the effective oxidation of and inactivation of MS-2 bacteriophage under UV/visible irradiation. Our results also exhibited that the variable surfaces were effective in photo-catalyst behavior of these compounds. C60/Fe3O4/SiO2/GeO2 composite can also be recovered and reapplied using a strong magnetic field and the photo-catalyst particles again.
Synthesis of Nano C60-[Fe3O4/SiO2/GeO2] as Efficient Catalyst Disinfection
(2024.01.01) Monajjemi, M.; Mollaamin, F.; Shahriari, S.; Mohammadi, S.
The C-60/Fe3O4/SiO2/GeO2 composite was synthesized containing core/shell/shell nanomaterial by layer/layer gel method. The C-60/Fe3O4/SiO2/GeO2 composite was characterized by X-ray diffraction, field emission scanning electron microscopy fitted through scanning electron microscopy, energy dispersive X-ray spectroscopy, fourier transform infrared spectroscopy, transmission electron microscopy and UV-visible. Magnetic behavior of the synthesized product was evaluated by vibrating-sample magnetometer. The data exhibited that magnetite composites have been properly coated. This system can be applied for recycling photosensitizing way using solar energy for water disinfection. Results were reported and for degradation organic compounds via producing a single oxygen. This approach comprises C-60 amino fullerene as a sensitizer for singlet oxygenation and Fe3O4/SiO2/GeO2 encapsulating magnetite nanoparticles. Fast degradation of furfuryl alcohol and methylene blue under UV-visible light exhibit that this irradiation activity of C-60 amino fullerene-derivatives is related to the photosensitization of single oxygen. Significant single oxygen production using C-60/Fe3O4/SiO2/GeO2 system causes the effective oxidation of and inactivation of MS-2 bacteriophage under UV/visible irradiation. Our results also exhibited that the variable surfaces were effective in photo-catalyst behavior of these compounds. C-60/Fe3O4/SiO2/GeO2 composite can also be recovered and reapplied using a strong magnetic field and the photo-catalyst particles again.