Synthesis of novel Fe3O4 nanostructures surrounded by Ti-MOF nanostructures as bioactive and efficient catalysts in three-component synthesis of new pyrazole derivatives

Synthesis and reporting of new nanoparticles with diverse properties is important in chemistry. A one-step, rapid and controllable synthesis of the new Fe3O4 surrounded in Ti-MOF nanostructures was carried out with microwave technology. After identifying and confirming the structure, Fe3O4 surrounded in Ti-MOF nanostructures was used as a suitable catalyst with high thermal resistance and recyclable in a three-component reaction of phenylhydrazine, malononitrile and aldehyde to synthesis novel pyrazole derivatives. Continuing investigations on Fe3O4 surrounded in Ti-MOF nanostructures, its antimicrobial properties were tested on Gram-positive bacterial species, Gram-negative bacterial species and fungi bacterial. Identification of Fe3O4 surrounded in Ti-MOF nanostructures with morphology and size distribution technique (SEM), surface area technique (BET), Infrared spectroscopy (FT-IR), Energy-Dispersive X-ray spectroscopy (EDX/EDX mapping), and Vibrating Sample Magnetometer (VSM) were performed. Synthesized pyrazole derivatives with Fe3O4 surrounded in Ti-MOF nanostructures than previously reported methods have less synthesis time and high efficiency. In antimicrobial properties high effects were observed based on MIC, MBC, and MFC values

Synthesis of New Zirconium Magnetic Nanocomposite as a Bioactive Agent and Green Catalyst in the Four-Component Synthesis of a Novel Multi-Ring Compound Containing Pyrazole Derivatives

New nanocomposites containing zirconium were synthesized using microwave irradiation. Their structure was confirmed by vibrating sample magnetometer (VSM) curves, X-ray diffraction (XRD) patterns, scanning electron microscope (SEM) and transmission electron microscopy (TEM) images, Fourier transform infrared spectroscopy (FT-IR), and Brunauer–Emmett–Teller (BET) N2 adsorption/desorption isotherms. After the structure confirmation of the zirconium magnetic nanocomposite, the catalytic properties in the synthesis of pyrazole derivatives were investigated. Next, the biological activities of the zirconium magnetic nanocomposite, such as the antibacterial and antifungal activities, were investigated. The research results showed that the zirconium magnetic nanocomposite has high catalytic properties and can be used as a magnetic nanocatalyst for synthesizing heterocyclic compounds such as pyrazole derivatives in addition to having high biological properties. The unique properties of the nanoparticles can be attributed to their synthesis method and microwave radiation

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

Investigating the effect of size and number of layers of iron nanochannel on the thermal behavior and phase change process of calcium chloride/sodium sulfate hexa-hydrate with molecular dynamics simulation

Phase change material (PCM) is a material that has a specific melting point, and its latent heat of melting is large enough that it can be used to store thermal energy. This study investigated the effect of size (4–8 Å), and the number of layers (3–10 layers) of iron nanoparticles (NPs) channel on thermal behavior (TB) and phase change (PC) process of sodium sulfate/calcium chloride hexahydrate (Na2SO4/MgCl2·6H2O) PCM molecular dynamics (MD) simulation. By increasing the number of layers from 3 to 5, the maximum temperature and heat flux (HF) increased from 406 and 1471 W/m2 to 451.51 K and 1496 W/m2. By increasing the number of layers from 3 to 7 layers, the charging time (CT) and discharge time (DT) of atomic samples decreased from 4.01 ns and 4.25 ns to 3.88 ns and 4.17 ns. By adding the iron NPs with a radius of 4, 5, 6, and 8 Å, the maximum temperature increased to 420, 429, 458, and 503 K, respectively. By adding the iron NPs with different radii from 4 to 8 Å, the HF increased from 1566 W/m2 to 1657 W/m2. By adding the iron NPs into the Na2SO4/MgCl2·6H2O, the received HF increased, and the maximum temperature increased. By adding the iron NPs with different radii, the CT decreased from 3.95 ns to 3.73 ns. The DT increased from 4.33 ns to 4.36 ns by increasing the radius from 4 to 8 Å. According to the TB of this PCM, it should be used in refrigerants instead of toxic and dangerous refrigerants, such as ammonia and chlorofluorocarbon. Moreover, they were used for construction purposes for double-glazed windows

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

Employing Sisko non-Newtonian model to investigate the thermal behavior of blood flow in a stenosis artery: Effects of heat flux, different severities of stenosis, and different radii of the artery

In this paper, a numerical investigation is carried out to study the blood flow behavior within the stenosis artery. An artery is under applying a constant heat flux on the boundary walls in this simulation. Lumen model is employed for simulation of the artery and the Sisko model is used to indicate properties of blood as non-Newtonian fluid. Also, the cone geometry of stenosis with different severities and radii are simulated. Then, effects of heat flux, different severities of stenosis, and different radii of the artery are studied on the blood flow behavior. It is reported that before stenosis, velocity is increasing and heat transfer rate is also increasing which cause temperature to be decreased in stenosis position. But after stenosis, velocity is decreased. Consequently, heat transfer rate is decreased which leads to reduction in blood temperature. Also, since the blood particles adhere to the arterial wall, with increasing radial distance from the walls, velocity is increased, which causes maximum velocity to be found in the central region. Moreover, the thermal driving force is damped in the lateral region of the artery and does not affect velocity. On the other side, as the severity increases step by step, the temperature decreases, respectively. In fact, the cross-sectional area decreases with increasing severity of stenosis. Consequently, velocity increases and causes heat transfer enhancement, which leads to a reduction in blood temperature. Therefore, the highest temperatures are related to the artery with an intensity of 20%. Although the cross-section area of the artery can change blood temperature, but its role can be ignorable in temperature enhancement and body healthy in this regard