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Nanosheets (CC-BC3-C3N) as a carrier for favipiravir drug. [Display omitted] • The present study evaluated favipiravir drug adsorption onto bare graphene, NC 3 , and BC 3 nanosheets. • QTAIM analysis was carried out to examine the intermolecular interactions of the complexes. • The findings demonstrated the potential of the graphene-like BC 3 flake to be employed for drug delivery purposes. Two-dimensional nanostructures have recently been of great interest to researchers in drug delivery applications. Researchers developed two-dimensional NC3 and BC3 flake layers. The present work evaluates the drug delivery potential of pristine graphene and these two flakes through density functional theory (DFT) PBE/6-311+G (2d, p) mainly to measure their interactions with favipiravir drug. The results demonstrated that the aqueous phase had greater negative adsorption energy values. This indicated that these two flakes could undergo solubility improvement and be modified in drug interaction within the solvent phase. Moreover, the ultraviolent-visible (UV–vis) spectra results revealed a blue shift in the electronic spectral of the complexes to lower wavelengths. To further understand the binding characteristics of these systems with favipiravir (FP), the present study used atoms-in-molecules (AIM) analysis. The electrostatic properties of the bonding of BC3 flake and FP were determined. Finally, the graphene-like BC3 flake was found to be capable of serving as a promising carrier to deliver the FP drug. [ABSTRACT FROM AUTHOR]

Air pollution is known as one of the most important causes of death in the whole world. Therefore, pollution reduction to achieve clean air was noticed by everyone. This way, using nanotechnology to control air and monitor is a novel approach. This paper investigates the effect of the number of graphene nano-pores on the SiO 2 separation from the H 2 O vapour in the presence of an external electric field with the magnitude of 0.01 V/Å using the molecular dynamics (MD) method. The electric field affects the charged particles and causes disturbance in the structure. It also prevents SiO 2 nanoparticles from passing through the graphene nanosheet. Also, the presence of carbon nanosheets acts as a membrane and affects the diffusion of water in the nanostructure. So, the results show that in the presence of a nano-pore, the number of H 2 O molecules reaches to 496 and 568 in reservoirs 2 and 3. Also, the number of SiO 2 nanoparticles reaches 10 and 4 in reservoirs 2 and 3. This shows that in reservoirs 2 and 3, about 80% and 60% of the SiO 2 nanoparticles are separated. As mentioned before, the electric field prevents the passage of SiO 2 nanoparticles through the graphene nanosheet. As the number of graphene nano-pores increases by 2, 3, 4, and 5, the number of passing water molecules increases. Considering that the number of graphene nano-pores has increased and the movement path of particles has increased, the number of passing particles almost increases. However, the electric field prevents the passage of SiO 2 nanoparticles. According to the results, the suggested setup can be employed for designing highly efficient nanostructured membranes for air purification and monitoring. [Display omitted] [ABSTRACT FROM AUTHOR]