Interfacial composition, thermodynamic properties and structural parameters of water-in-oil microemulsions stabilized by 1-pentanol and mixed anionic + polyoxyethylene type nonionic surfactants

The interfacial composition $ \left( {n_a^i} \right) $ , thermodynamic properties and structural parameters of the stable water/(SDS + Brij-58 or Brij-78)/1-pentanol/heptane (or decane or isopropyl myristate) have been evaluated under various physicochemical environments by the dilution method. The results showed $ n_a^i $ values increase with increasing water content (ω?=?[water]/[surfactant]) for all the systems, whereas reverse trend was observed for (SDS/Brij-58)/heptane-derived system. The spontaneity of the transfer process of 1-pentanol from bulk oil to the interface $ \left[ { - \Delta G_t^0} \right] $ decreases with increase in ω for all the systems. The effective binding between 1-pentanol and surfactant(s) at the interface follows the order: SDS/Brij-78/IPM < SDS/Brij-58/IPM < SDS/Brij-78/Hp(or, Dc) < SDS/Brij-58/Hp(or, Dc), which corroborates well with the degree of spontaneity of the transfer process. The Gibbs free energy change $ \left( {\Delta G_t^0} \right) $ , standard enthalpy change $ \left( {\Delta H_t^0} \right) $ and standard entropy change $ \left( {\Delta S_t^0} \right) $ have been found to be dependent on ω, type of nonionic surfactant and its content (X_nonionic), oil and temperature, because of the interdependence of the partition equilibrium of Pn between bulk oil and the interface, and strong adsorption of both surfactants at the interface. Synergism in $ \Delta G_t^0 $ and $ \left[ {{{\left( { - \Delta C_P^0} \right)}_t}} \right] $ (standard specific heat change) is evidenced at equimolar composition of SDS and Brij-58 in both oils at all temperatures and advocates more favorable applications for the synthesis of nanoparticles and the modulation of enzyme activity. The radius of water pool (R_w) was very sensitive to the increment of water content and tuned up by the addition of Brijs, which followed the order with decreasing size: IPM < Dc < Hp.     

Dispersion corrected double high-hybrid and gradient-corrected density functional theory study of light cation–dihydrogen (M+–H2, where M = Li, Na, B and Al) van der Waals complexes

Structure, frequencies, H–H stretching frequency shifts, interaction energy, depth of the potential well and dissociation energy of the light cation–dihydrogen (M⁺–H₂, where M = Li, Na, B, and Al) van der Waals complexes have been studied in detail using dispersion corrected double-hybrid and gradient-corrected density functional methods in conjunction with correlation consistent valence triple-ζ basis set. Equilibrium bond distance and dissociation energy agree very well with the experimental and theoretical values wherever available. The dissociation energies of Li⁺–H₂, B⁺–H₂, Na⁺–H₂, and Al⁺–H₂ van der Waals complexes calculated from the potential energy curves at mPW2PLYP-D/cc-pVTZ level are 4.83, 3.68, 2.42, and 1.25 kcal/mol, respectively, at a distances of 1.95, 2.25, 2.40, and 2.95 Å. Among all these complexes, Al⁺–H₂ complex is comparatively less stable, as their dissociation energy as well as depth of the potential well are smaller compared to others complexes. The symmetry-adapted perturbation theory (SAPT) has been applied to quantify the nature of interactions. The SAPT results show that the contribution of dispersion and induction are significant, although electrostatic dominates.     

A facile one-pot five-component synthesis of glycoside annulated dihydropyrimidinone derivatives with 1,2,3-triazol linkage via transesterification/Biginelli/click reactions in aqueous medium

Copper(I) promoted Huigsen 1,3-dipolar cycloaddition of terminal alkyne with azide is utilized as an efficient protocol for the one-pot five-component synthesis of glycoside annulated dihydropyrimidinone derivatives with 1,2,3-triazol linkage accomplished by tert-butyl β-ketoester, arylaldehyde, urea, propargyl alcohol, and glycosyl azide through the combination of transesterification and Biginelli reaction in aqueous medium. This protocol provides an access to generate scaffolds with molecular diversity from readily available starting materials.     

Microstructural investigations of zirconium oxide—on core–shell structure of carbon nanotubes

Single-walled carbon nanotubes and multi-walled carbon nanotubes/ZrO₂ nanocomposites were obtained by isothermal hydrolyzing and chemical precipitation method for both the carbon nanotubes. The coating was taken place by dispersion of both the carbon nanotubes in ZrOCl₂·8H₂O aqueous solution. However, a highly conformal and uniform monoclinic zirconia coating was deposited on multi-walled carbon nanotubes rather than single-walled carbon nanotubes by this new and simple method. Also, it has been observed that the thickness of the individual carbon nanotube after zirconia coating was increased by isothermal hydrolyzing process rather than traditional chemical precipitation method and it has been confirmed by high-resolution transmission electron microscopy study.     

A mesh-free convex approximation scheme for Kohn–Sham density functional theory

Density functional theory developed by Hohenberg, Kohn and Sham is a widely accepted, reliable ab initio method. We present a non-periodic, real space, mesh-free convex approximation scheme for Kohn–Sham density functional theory. We rewrite the original variational problem as a saddle point problem and discretize it using basis functions which form the Pareto optimum between competing objectives of maximizing entropy and minimizing the total width of the approximation scheme. We show the utility of the approximation scheme in performing both all-electron and pseudopotential calculations, the results of which are in good agreement with literature.     

Iris segmentation using variational level set method

Continuous efforts have been made to process degraded iris images for enhancement of the iris recognition performance in unconstrained situations. Recently, many researchers have focused on developing the iris segmentation techniques, which can deal with iris images in a non-cooperative environment where the probability of acquiring unideal iris images is very high due to gaze deviation, noise, blurring, and occlusion by eyelashes, eyelids, glasses, and hair. Although there have been many iris segmentation methods, most focus primarily on the accurate detection of iris images captured in a closely controlled environment. The novelty of this research effort is that we propose to apply a variational level set-based curve evolution scheme that uses a significantly larger time step to numerically solve the evolution partial differential equation (PDE) for segmentation of an unideal iris image accurately, and thereby, speeding up the curve evolution process drastically. The iris boundary represented by the variational level set may break and merge naturally during evolution, and thus, the topological changes are handled automatically. The proposed variational model is also robust against poor localization and weak iris/sclera boundaries. In order to solve the size irregularities occurring due to arbitrary shapes of the extracted iris/pupil regions, a simple method is applied based on connection of adjacent contour points. Furthermore, to reduce the noise effect, we apply a pixel-wise adaptive 2D Wiener filter. The verification and identification performance of the proposed scheme is validated on three challenging iris image datasets, namely, the ICE 2005, the WVU Unideal, and the UBIRIS Version 1.     

Modified thermal balance method for estimating minimum inerting concentraion of flammable refrigerant mixtures

R1234yf is considered as a better alternative for R134a (the conventional refrigerant) due to its low global warming potential value, while its usage is limited because of its flammability. The flammability of any flammable refrigerant can be reduced by adding dilutants that are inert. Two methods (group contribution method and thermal balance method) were used to estimate the minimum inerting concentration (which decides the flammability zone) of the binary mixtures (refrigerant?+?dilutant). It was observed that the group contribution method and the thermal balance method predicted minimum inerting concentration of the refrigerant mixture (refrigerant?+?dilutant) with an absolute error of more than 50% and 8%, respectively. Therefore, a modified thermal balance method is proposed in this study to estimate the minimum inerting concentration and found that the proposed method predicts the values with reasonable accuracy when compared with the available experimental data. Further, the minimum inerting concentration for the dilutants R125 and R245fa (that are not experimentally known) with R1234yf is estimated. The results indicated that R227ea has better inert effect with R1234yf when compared to other dilutants (R125, R134a and R245fa) considered in this study. It was also found that the critical inerting concentration for R1234yf is 36.5%.

     

Green chemistry-assisted synthesis of biocompatible Ag,Cu, and Fe2O3 nanoparticles

Green chemistry-assisted biocompatible copper (Cu), silver (Ag), and iron oxide (Fe₂O₃) nanoparticles (NPs) synthesis along with surface modification using Koelreuteria apiculata is demonstrated in this research, for the first time. Appropriate analytical techniques were utilized to confirm the preparation, spherical morphology, and crystalline structure of each of the NPs. The antioxidant nature of synthesized NPs was evaluated using 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging. Besides, the antimicrobial activity was also performed using bacterial strains of Staphylococcus aureus, Escherichia coli, and Salmonella typhi. Aspergillus sp. was designed as marker specie for the antifungal studies. The outcomes of NPs exposure, analyzed with reference to Chlorella sp. of the algal family exhibit the numerical values around 833% for AgNPs, 497% of CuNPs, and 456% for Fe₂O₃NPs. Phytotoxicity assay performed on the seeds of Vigna radiata and Cicer arietinum further validate the accordant nature of NPs towards vivacity. Allium cepa was also used as a test model to ascertain the genotoxic effects of the NPs wherein the mitotic index (MI) was calculated for AgNPs, CuNPs, and Fe₂O₃NPs as 42.1, 51.7, and 54.2% respectively. The outcomes of this research proved the suitability and affordability of our NPs developed using green synthesis for new industrial applications of in-situ reduction of carcinogenic compounds from water and soil.     

Iodine- and Indium(III) Chloride–Catalyzed Facile Syntheses of 1,5- and 1,8-Naphthyridines

Iodine- and InCl₃-catalyzed facile syntheses of 1,5- and 1,8-naphthyridines from 3-aminopyridine and 2-aminopyridines are described. The catalyst InCl₃ could be recovered and reused up to five times efficiently.