Desorption of carboxylates and phosphonates from galvanized steel: Towards greener lubricants

This paper studies the removal of chemisorbed carboxylates and phosphonates from TiO₂-coated galvanized steel using NaOH_(aq). XPS and FTIR data show that NaOH_(aq) is effective at desorbing these species and so is an alternative to gas phase processes (eg, plasma cleaning). Tribological investigations show that NaOH_(aq)-treated surfaces show reduced friction and wear, relative to the “as-received” galvanized steel. This is ascribed to carbonate (present as an impurity in NaOH) that adsorbs to the surface of the substrate during NaOH_(aq) immersion. Carbonate removal through sonication in water generates surfaces that show friction similar to “as-received” galvanized steel. This work is useful in areas (eg, automotive manufacturing), where the effective removal of lubricants following tribological contact is key to subsequent paint adhesion.     

Facile synthesis of polyacrylate directed silver nanoparticles for pH sensing through naked eye

Poly(acrylic acid) (PAA) and its salt poly(acrylate) (PA) have been synthesized through modified free radical polymerization in environmentally begin aqueous medium under ultrasound to make the process robust. The synthesized polymer is well-characterized through conventional techniques. Its salt is employed to produce highly stable and stimuli sensitive colloidal silver (Ag-PA sol) without using any additional reducing chemical reagents like sodium borohydride, ascorbic acid, hydrazine, etc or UV/Gamma radiation. A detailed mechanistic path of the polymerization and reduction of Ag⁺ on polyacrylate chains has been evaluated. Finally Ag-PA sol is used for pH sensing through naked eye to eliminate the need for sophisticated instrument for data collection. The present work focuses mainly the development of a low cost pH sensing system based on colorimetric ‘smart polymer’ having high practical utility. The unique structural and photo-physical features of nano-scaled materials open new opportunities for the applications of colorimetric pH sensor. In the present work, Ag nano-clusters capped by PA^? are employed as an effective colorimetric pH sensor for the first time, requiring no further functionalization.     

Supramolecular Arrangement and DFT analysis of Zinc(II) Schiff Bases: An Insight towards the Influence of Compartmental Ligands on Binding Interaction with Protein

We report, for the first time, a detailed crystallographic study of the supramolecular arrangement for a set of zinc(II) Schiff base complexes containing the ligand 2,6-bis((E)-((2-(dimethylamino)ethyl)imino)methyl)-4-R-phenol], where R=methyl/tert-butyl/chloro. The supramolecular study acts as a pre-screening tool for selecting the compartmental ligand R of the Schiff base for effective binding with a targeted protein, bovine serum albumin (BSA). The most stable hexagonal arrangement of the complex [Zn − Me] (R=Me) stabilises the ligand with the highest FMO energy gap (ΔE=4.22 eV) and lowest number of conformations during binding with BSA. In contrast, formation of unstable 3D columnar vertebra for [Zn − Cl] (R=Cl) tend to activate the system with lowest FMO gap (3.75 eV) with highest spontaneity factor in molecular docking. Molecular docking analyses reported in terms of 2D LigPlot+ identified site A, a cleft of domains IB, IIIA and IIIB, as the most probable protein binding site of BSA. Arg144, Glu424, Ser428, Ile455 and Lys114 form the most probable interactions irrespective of the type of compartmental ligands R of the Schiff base whereas Arg185, Glu519, His145, Ile522 act as the differentiating residues with ΔG=−7.3 kcal mol⁻¹.     

An ab-initio Investigation: The Physical Properties of ScIr2 Superconductor

Physics of the Solid State - Using ab initio technique the physical properties of ScIr2 superconductor have been investigated with Tc 1.03 K with a MgCu2-type structure. We have carried out the...     

Unveiling the binding interaction of zinc (II) complexes of homologous Schiff-base ligands on the surface of BSA protein: A combined experimental and theoretical approach

Four new zinc (II) complexes [Zn (HL¹H)Br₂] (1), [Zn (HL¹H)Cl₂] (2), [Zn₂(HL²)Br₃] (3), and [Zn (HL²)Cl] (4) have been synthesized by adopting template synthetic strategy and utilizing two homologous Schiff base ligands (H₂L¹ = 4-bromo-2-{[2-(2-hydroxyethylamino)-ethylimino]-methyl}-6-methoxyphenol, H₂L² = 4-bromo-2-{[3-(2-hydroxyethylamino)propylimino]methyl}-6-methoxyphenol), differing in one -CH₂- unit in the ligating backbone, by adopting template synthetic strategy. All the complexes have been characterized by single crystal X-ray diffraction analysis as well as by other routine physicochemical techniques. Ligand mediated structural variations have been observed and rationalized by density functional theoretical (DFT) calculations. Interaction of the complexes 1–4 with Bovine Serum Albumin protein (BSA) has been studied by different spectroscopic techniques. A complete thermodynamic profile (ΔH^o, ΔS^o and ΔG^o) was evaluated initially from the change in absorption and fluorescence spectra upon addition of BSA to the complexes. Appreciable binding constant values in the range ~ 0.94–4.51 × 10⁴ M⁻¹ indicate efficient binding tendency of the complexes to BSA with the sequence 1 ≅ 2 > 3 ≅ 4. Circular dichroism (CD), isothermal calorimetric titration experiments, molecular docking and molecular dynamics have been performed to gain deep insight into the binding regions of complex 1 to BSA. Experimental evidences suggest an interaction of zinc complexes at the surface of BSA protein and this particular binding has been exploited to determine unknown concentration of BSA protein. For this purpose complex 1 was explored as a BSA protein quantification tool.     

Estimation of underground water radon danger in Bakreswar and Tantloi Geothermal Region,India

The main aim of the study is to present an evaluation of radon concentration in underground water of Bakreswar and Tantloi geothermal region which is mainly used for drinking purposes of the local people. Water samples were collected from tube-wells at 173 different locations. The radon (²²²Rn) concentration level was observed to fluctuate widely between 3.3 and 803.8 Bq/l with an average of 106.8 Bq/l. Nearly 42% of the samples had radon concentration above the safe limit of 100 Bq/l recommended by World Health Organisation (WHO) and European Union Commission (EU). Considering the WHO and International Commission on Radiological Protection recommended water consumption rate for adults (730 l/year) the corresponding total annual effective dose of the samples were estimated to assess the probable health risk. Total annual effective dose of the samples were varied between 16.72 and 4079.47 µSv/year with an average value of 541.92 µSv/year. About 95% samples exceed the WHO and EU Commission proposed safe limit of 100 µSv/year.     

Diverse meta‐C−H Functionalization of Arenes across Different Linker Lengths

Arenes containing conformationally flexible long alkyl chains have been successfully functionalized at the meta‐position. Good to excellent meta selectivity is achieved for systems with up to 20 atoms between the target C?H bond and the coordinating heteroatom of the directing group. The palladium‐catalyzed functionalization reactions include alkylation, cyanation, olefination, and acetoxylation. The meta selectivity is exclusively governed by the design of flexible pyrimidine‐based scaffolds.     

Decomposition of methane over alumina supported Fe and Ni–Fe bimetallic catalyst: Effect of preparation procedure and calcination temperature

Catalytic decomposition of methane has been studied extensively as the production of hydrogen and formation of carbon nanotube is proven crucial from the scientific and technological point of view. In that context, variation of catalyst preparation procedure, calcination temperature and use of promoters could significantly alter the methane conversion, hydrogen yield and morphology of carbon nanotubes formed after the reaction. In this work, Ni promoted and unpromoted Fe/Al₂O₃ catalysts have been prepared by impregnation, sol–gel and co-precipitation method with calcination at two different temperatures. The catalysts were characterized by X-ray diffraction (XRD), N₂ physisorption, temperature programmed reduction (TPR) and thermogravimetric analysis (TGA) techniques. The catalytic activity was tested for methane decomposition reaction. The catalytic activity was high when calcined at 500 °C temperature irrespective of the preparation method. However while calcined at high temperature the catalyst prepared by impregnation method showed a high activity. It is found from XRD and TPR characterization that disordered iron oxides supported on alumina play an important role for dissociative chemisorptions of methane generating molecular hydrogen. The transmission electron microscope technique results of the spent catalysts showed the formation of carbon nanotube which is having length of 32–34 nm. The Fe nanoparticles are present on the tip of the carbon nanotube and nanotube grows by contraction–elongation mechanism. Among three different methodologies impregnation method was more effective to generate adequate active sites in the catalyst surface. The Ni promotion enhances the reducibility of Fe/Al₂O₃ oxides showing a higher catalytic activity. The catalyst is stable up to six hours on stream as observed in the activity results.