NMR spectral analysis of strongly second-order 6-, 8-, 9- and 10- spin-systems (1H─19F, 19F─19F,and 13C─19F) in perfluorotoluyl- and tetrafluoro-pyridyl-aromatics using the lineshape method ANATOLIA

A simple to use nuclear magnetic resonance analysis method has been tested on complex ¹H, ¹⁹F, and ¹³C multiplets. This open-source line-shape analysis method analysis of total lineshape (ANATOLIA)¹ provides some significant advantages over traditional assign-iterate methods of NMR spectral analysis by avoiding false minima and progressing optimisation to the global minimum. The target molecules are 1-perfluorotol-4-yl-2-perfluorotol-4-yl-oxymethyl-1H-benzimidazole (molecule-I) and 1-tetrafluoropyrid-4-yl-2-tetrafluoropyrid-4-yl-thio-1H-benzimidazole (molecule-II) which were produced as part of a family of fluorinated drug scaffolds prepared for anticancer and antiparasitic screening. Spectra display significant second-order effects with ¹H Δδ = 3.68 and 4.67 Hz for the aromatic hydrogen “triplets”, with ¹⁹F ⁴J_AA', ⁴J_BB', ⁴J_XX', and ⁴J_YY' coupling constants range from +4.8 to −14.0 Hz and for ¹³C-isotopomers ¹⁹F Δδ of up to 111.56 Hz. A spin-system of six coupling nuclei (H_aH_bH_cH_d F_YF_Y') was analysed in 12 s, a spin-system of nine coupling fluorine nuclei (AA'BB'CCC-YY') was analysed within 2 min, and 10 coupling nuclei (XX'YY'ZZZ-BB'-H_d) was optimised in 6 min using a laptop computer. ANATOLIA was also robust enough to be able to yield accurate spectral values from inaccurate input values. In both compounds, a fluorine–fluorine coupling constant was identified between the two fluoro-aromatic rings (F_BB' and F_YY') of +4.05 and +4.67 Hz and attributed to a through-space interaction. Ab initio structure optimisations and coupling constant calculations provided useful input data for spectral analysis. A modern ¹⁹F nuclear magnetic resonance spectrum of perfluorotoluene (octafluorotoluene) and analysis from 1975 was used as a test data set to assess ANATOLIA.     

Spectrophotometric study of complexation equilibria with H-point standard addition and H-point curve isolation methods

The use of H-point curve isolation (HPCIM) and H-point standard addition methods (HPSAM) for spectrophotometric studies of complex formation equilibria are proposed. One step complex formation, two successive stepwise and mononuclear complex formation systems, and competitive complexation systems are studied successfully by the proposed methods. HPCIM is used for extracting the spectrum of complex or sum of complex species and HPSAM is used for calculation of equilibrium concentrations of ligand for each sample. The outputs of these procedures are complete concentration profiles of equilibrium system, spectral profile of intermediate components, and good estimation of conditional formation constants. The reliability of the method is evaluated using model data. Spectrophotometric studies of murexide-calcium, dithizone-nickel, methyl thymol blue (MTB)-copper, and competition of murexide and sulfate ions for complexation with zinc, are used as experimental model systems with different complexation stoichiometries and spectral overlapping of involved components.     

Pressure Drop and Performance Characteristics of Water-Based Al2O3 and CuO Nanofluids in a Triangular Duct

An experimental study is performed to determine the pressure drop and performance characteristics of Al₂O₃/water and CuO/water nanofluids in a triangular duct under constant heat flux where the flow is laminar. The effects of adding nanoparticles to the base fluid on the pressure drop and friction factor are investigated at different Reynolds numbers. The results show that at a specified Reynolds number, using the nanofluids can lead to an increase in the pressure drop by 35%. It is also found that with increases in the Reynolds number, the rate of increase in the friction factor with the volume fraction of nanoparticles is reduced. Finally, the performance characteristics of the two nanofluids are investigated using the data of pressure drop and convective heat transfer coefficient. The results show that the use of Al₂O₃/water nanofluid with volume fractions of 1.5% and 2% is not helpful in the triangular duct. It is also concluded that at the same volume fraction of nanoparticles, using Al₂O₃ nanoparticles is more beneficial than CuO nanoparticles based on the performance index.     

Heat transfer and rheological properties of transformer oil-oxidized MWCNT nanofluid

Power transformers play a key role in power and electrical industries and thus boosting their efficiency is necessary. In this study, the effect of oxidized multi-walled carbon nanotubes on transformer oil thermophysical properties was experimentally investigated. The maximum amount of carbon nanotubes was chosen up to 0.01 mass% to assure the maximum purity of transformer oil. Heat transfer characteristics of transformer oil and nanofluids in two cases of free and forced convection were studied. Breakdown voltage, flash point, pour point, density, electrical and thermal conductivities, viscosity and shear stress, as eight important quality parameters, were determined. According to the experimental results, the Breakdown voltage decreased through concentration increasing. Electrical conductivity is not changed considerable with increasing concentration and temperature. Thermal conductivity of nanofluids and transformer oil changed with increasing temperature and concentration. Furthermore, at all concentrations and temperatures, the viscosity of the nanofluids was lower than that of transformer oil.     

Characterization of a Multi-responsive Magnetic Graphene Oxide Nanocomposite Hydrogel and Its Application for DOX Delivery

Nanocomposite hydrogels are one of the most important types of biomaterials which can be used in many different applications such as drug delivery and tissue engineering.Incorporation of nanoparticles within a hydrogel matrix can provide unique characteristics like remote stimulate and improved mechanical strength.In this study,the synthesis of graphene oxide and graphene oxide nanocomposite hydrogel has been studied.Nanocomposite hydrogel was synthesized using carboxymethyl cellulose as a natural base,acrylic acid as a comonomer,graphene oxide as a filler,ammonium persulfate as an initiator,and iron nanoparticles as a crosslinking agent.The effect of reaction variables such as the iron nanoparticles,graphene oxide,ammonium persulfate,and acrylic acid were examined to achieve a hydrogel with maximum absorbency.Doxorubicin,an anti-cancer chemotherapy drug,was loaded into this hydrogel and its release behaviors were examined in the phosphate buffer solutions with different pH values.The structure of the graphene oxide and the optimized hydrogel were confirmed by Fourier-transform infrared spectroscopy,Raman spectroscopy,X-ray diffraction,scanning electron microscopy,and atomic force microscopy.     

On FBDF5 Method for Delay Differential Equations of Fractional Order with Periodic and Anti-Periodic Conditions

In this paper, we study the fractional backward differential formula (FBDF) for the numerical solution of fractional delay differential equations (FDDEs) of the following form: \(\lambda _n {}_0^C D_t^{\alpha _n } y(t - \tau ) + \lambda _{n - 1} {}_0^C D_t^{\alpha _{n - 1} } y(t - \tau ) + \cdots + \lambda _1 {}_0^C D_t^{\alpha _1 } y(t - \tau ) + \lambda _{n + 1} y(t) = f(t), t \in [0,T]\), where \( \lambda _i \in \) \(\mathbb {R}\,(i = 1,\ldots ,n + 1)\,,\,\lambda _{n + 1} \ne 0,\,\, 0 \leqslant \alpha _1< \alpha _2< \cdots< \alpha _n < 1,\,\,T > 0,\) in Caputo sense. We find the Green’s functions for this equation corresponding to periodic/anti-periodic conditions in term of the Mittag-Leffler type. Our investigation is focused on stability properties of the numerical methods and we determine stability regions for the FDDEs. Finally, some numerical examples are given to show the effectiveness of the numerical method and the results are in excellent agreement with the theoretical analysis     

Silica Gel‐Supported Polyphosphoric Acid (PPA/SiO2): An Efficient and Reusable Heterogeneous Catalyst for Facile Synthesis of 14‐Aryl‐14H‐dibenzo[a,j]xanthenes under Solvent‐free Conditions

A simple, efficient and green method for the synthesis of 14‐aryl‐14H‐dibenzo[a,j]xanthenes by a one‐pot condensation reaction of β‐naphthol and aryl aldehydes using silica gel‐supported polyphosphoric acid (PPA/SiO₂), an effective and reusable catalyst, under solvent‐free conditions is described. The present methodology offers several advantages, such as a simple procedure with an easy work‐up, short reaction times, high yields, and the absence of any volatile and hazardous organic solvents.     

Photo catalytic degradation of linear alkylbenzene sulfonic acid

Linear alkylbenzene sulfonic acid (LAS) is a common substance used in the production of detergents in the world. This is an organic material with its structure made of benzene ring and double bonds. This structure creates many problems for the environment and humans. Up to now, various methods have been used to eliminate this pollution. A recently proposed method to remove this organic pollution is advanced oxidation processes. Photocatalytic degradation is also an efficient method to destroy organic structures. In this research, TiO₂ nanoparticles are used as a photocatalyst that is activated by UV irradiation. TiO₂ nanoparticles and pollution suspension are incorporated into the new design of the reactor with coaxial cylinders in which the inner cylinder rotates at a constant speed. The results show that in low concentrations of LAS, using TiO₂ nanoparticles, the time to reach pollution elimination is reduced significantly. In higher concentrations of LAS, UV irradiation is more effective than activated TiO₂ nanoparticles.     

Experimental investigation of nano-TiO2/turbine meter oil nanofluid

Journal of Thermal Analysis and Calorimetry - Today, nanoparticles are used as additives because of their unique properties. The aim of the present research is to investigate the effect of the...