Dynamic analysis of thick plates reinforced with agglomerated GNPs.

In this work, the quasi-3D hyperbolic shear deformation theory (quasi-3D HSDT) is utilized to examine the dynamics of thick rectangular plates reinforced with rectangular nanofillers known as graphene nanoplatelets (GNPs). Agglomeration of the GNPs is incorporated and the mechanical characteristics like shear, elastic, and bulk moduli, Poisson's ratio, and density are analysed according to the mixture along with the Eshelby-Mori-Tanaka approach. Hamilton's principle is hired to derive the solving equations, the Navier approach is hired to present an analytical solution in the spatial domain, and the Newmark method is hired to provide an approximate solution in the time domain. The relevance of the dynamic response and the natural frequencies of the plate on several parameters are explored such as dispersion pattern and the GNPs percentage and agglomeration parameters. It is discovered that for a specific GNPs percentage, growth in the amount of agglomerated GNPs leads to lower natural frequencies and higher dynamic deflection. Meanwhile, for a specific mass fraction of the agglomerated GNPs, growth in the volume of clusters brings about higher natural frequencies and lower dynamic deflection.

Theoretical study on efficient HF gas sensing by functionalized, decorated, and doped nanocone strategy.

Hydrogen fluoride (HF) is a highly dangerous and corrosive gas that can cause severe burns and respiratory damage. The density functional theory method (DFT) used to study the interaction between the HF gas and the surface of a carbon nanocone (CNC) doped with gallium atom as a chemical sensor. The results showed that CNC wasn't a good candidate to sense the HF gas and consequently its electrical properties are changed insignificant. To improve the properties of the CNC, several strategies were tried: functionalizing by pyridinol (Pyr) and pyridinol oxide (PyrO), decorated with metals (M = B, Al, and Ga), and doped with element of third group (M = B, Al, and Ga). The obtained data demonstrated that the promising results were obtained by doping the CNC with Ga atom. After full optimization, we achieved one stable configuration between the HF gas and CNC-Ga structure (S15 configuration) with Eads = -19.86 kcal/mol. The electronic properties of the CNC-Ga structure is sensible changed after the HF molecule is adsorbed. According to calculated the energy gap between HOMO and LUMO orbitals of S15 configuration are increased which could be applied a chemical signal. Eventually, one could propose that the CNC-Ga has the ability to act as a Φ-type sensor based on its physical adsorption energy and quick recovery time and doped with gallium atom is a promising strategy.

Molecular modeling investigation on mechanism of diazinon pesticide removal from water by single- and multi-walled carbon nanotubes.

In this study, the mechanism of diazinon adsorption on single-walled carbon nanotubes (SWNTs), as well as multi-walled carbon nanotubes (MWNTs), was investigated using molecular modelling. Determination of the lowest energy sites of different types of carbon nanotubes (CNTs) was demonstrated. The adsorption site locator module was used for this purpose. It was found that the 5-walled CNTs are the best MWNTs for diazinon elimination from water due to their higher interactions with diazinon. In addition, the adsorption mechanism in SWNT and MWNTs was determined to be wholly adsorption on the lateral surface. It is because the geometrical size of diazinon molecules is larger than the inner diameter of SWNT and MWNTs. Furthermore, the contribution of diazinon adsorption on the 5-wall MWNTs was the highest, for the lowest diazinon concentration in the mixture.