Quantum Chemical and Corrosion Inhibition Studies of (4-Chlorophenyl)-N-(4-Methylphenyl) Nitrone

The compound (4-chlorophenyl)-N-(4-methylphenyl) nitrone (4CPNMPN) has been selected as one of the new nitrone derivative for our study. The molecular structure of the compound was investigated based on frontier orbital analysis and natural bond orbital (NBO) theory. The present work also focuses on the inhibition efficiency of the compound. It is an attempt to find the correlation between the molecular structure of the compound and possible behaviour like corrosion inhibitors. The NBO analysis and the values of electric dipole moment (μ) of the investigated molecule were computed using DFT calculations. The molecule orbital contributions were studied by using the total (TDOS) density of states. The strong evidences that the compound can be used as an efficient nonlinear optical (NLO) of 4CPNMPN were demonstrated by considerable polarizability and hyperpolarizability values obtained at DFT levels.     

Time reversal technique for health monitoring of metallic structure using Lamb waves

Time reversal active sensing using Lamb waves is investigated for health monitoring of a metallic structure. Experiments were conducted on an aluminum plate to study the time reversal behavior of A₀ and S₀ Lamb wave modes under narrow band and broad band pulse excitation. Damage in the form of a notch was introduced in the plate to study the changes in the characteristics of the time reversed Lamb wave modes experimentally. Time–frequency analysis of the time reversed signal was carried out to extract the damage information. A measure of damage based on wavelet transform was derived to quantify the hidden damage information in the time reversed signal. It has been shown that time reversal can be used to achieve temporal recompression of Lamb waves under broadband signal excitation. Further, the broad band excitation can also improve the resolution of the technique in detecting closely located defects. This is demonstrated by picking up the reflection of waves from the edge of the plate, from a defect close to the edge of the plate and from defects located near to each other. This study shows the effectiveness of Lamb wave time reversal for temporal recompression of dispersive Lamb waves for damage detection in health monitoring applications.     

Production of hair intercomparison materials for use in population monitoring programmes for mercury and methylmercury exposure

Ten kilograms of hair obtained from India were used as the basis for two intercomparison materials, one with natural low levels of mercury and methylmercury, and one with an elevated level of methylmercury. The latter was produced by labeling the hair with a solution containing methylmercury. To convert the hair into homogeneous powders, cryogenic milling was utilized. 70% of the final material passed through a 0.075 mm sieve. Subsequent studies were carried out to establish the homogeneity of the materials and the stability of the methylmercury label. The materials will be distributed in an international intercomparison, the results from which will be used to obtain recommended values for total mercury and methylmercury.     

Adsorptive stripping voltammetric determination of cobalt at ppb levels in high-purity aluminium

Summary A sensitive procedure for the determination of cobalt in high-purity aluminium using DPCSV through adsorptive accumulation of Co(DMG)₂ on HMDE in triethanolamine + NH₄OH buffer is described. Analysis of NBS SRM C-1257 and a reactor grade aluminium sample is reported. Prior to the determination, cobalt was separated from Al and Ni on AG-1 X8 resin in 9 mol/l HCl. The results have been cross-validated by INAA.     

Derivative activation analysis of phosphorus at ppb levels in water samples

A neutron activation analysis procedure has been developed for the indirect determination of phosphorus as orthophosphate at ppb levels, via the formation of antimonyl phosphomolybdic acid. The complex is adsorbed on Sephadex G-25 resin and the antimony is estimated through NAA, allowing the determination of phosphorus. The procedure provides an easy method to adopt for the routine determination of phosphorus at 10 ng ml^–1 levels with good precision, in water samples.     

Determination of oxygen impurity in high purity materials by charged particle activation analysis using alpha projectiles

40 MeV -particles have been used to determine oxygen impurity at ppm levels in silicon, copper, and stainless steel, through the radiochemical separation of¹⁸F from the matrix. The separation of¹⁸F has been carried out by two techniques, viz.(1) distillation of H₂SiF₆ and (2) precipitation of KBF₄ and some modification has been applied in the separation, depending on the nature of interferences from the matrix. Instrumental approach was also carried out to determine the oxygen impurity at 100 ppm in Si matrix because this approach is not possible in Cu and stainless steel samples due to matrix activity.     

Measurement of annihilation radiation in activation analysis: Enhancement of specificity through triple coincidence

The instrumental approach to the determination of elements through annihilation radiation demands a high degree of specificity which has not been fully met by the high resolution Ge(Li) or the two detector (180°) coincidence spectrometry. The triple coincident measurement of the three gamma quanta resulting from the triplet state annihilation of e⁻−e⁺ system provides enhanced specificity, although at a loss of sensitivity. The development of this approach for the measurement of annihilation radiation is decribed with the determination of copper in orchard leaves as an illustrative example.     

Quantum Chemical Calculations on 4-[2-(Tert-Butylamino)-1-Hydroxyethyl]-2-(Hydroxymethyl)Phenol by Density Functional Theory

Density functional theory (DFT) calculations have been carried out for the compound 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxymethyl) phenol (4BAHEHMP) by using the B3LYP method at the 6-311++G (d,p) basis set level. The electric dipole moment (μ) and the first hyperpolarizability (α) values of the investigated molecule were computed. Total and partial density of state (TDOS and PDOS) and also overlap population density of state (COOP or OPDOS) diagrams analysis were presented. HOMO and LUMO energies confirm that charge transfer occurs within the molecule. In addition Molecular Electrostatic Potential (MEP), Natural Bond Orbital analysis (NBO) and Non- Linear Optical (NLO) properties are studied.     

Trace characterisation of lithium niobate by neutron activation analysis

Summary Coprecipitation behaviour of As, Au, Co, Cr, Cu, Eu, Fe, Ir, La, Lu, Mn, Mo, Nb, Ni, Pd, Pt, Sb, Sc, Ta, W, Zn and Zr during precipitation of hydrous oxide of niobium from lithium niobate was investigated. The matrix was dissolved in HF-HNO₃, evaporated to dryness and niobium was precipitated from HNO₃-H₂O₂ medium. The recovery studies were made using radiotracers. A radiochemical separation scheme based on group precipitation has been developed for the determination of Au, Co, Cr, Cu, Fe, Mn, Ni, Pd, Pt, Zn, Zr and rare earth elements. The method was applied to the analysis of lithium niobate. This analysis has provided fruitful information for improving the quality of the crystal.     

Degradation of Triclosan under Aerobic, Anoxic, and Anaerobic Conditions

Triclosan (2, 4, 4??-trichloro-2??-hydroxyl diphenyl ether) is a broad-spectrum antimicrobial agent present in a number of house hold consumables. Aerobic and anaerobic enrichment cultures tolerating triclosan were developed and 77 bacterial strains tolerating triclosan at different levels were isolated from different inoculum sources. Biodegradation of triclosan under aerobic, anoxic (denitrifying and sulphate reducing conditions), and anaerobic conditions was studied in batch cultures with isolated pure strains and enrichment consortium developed. Under aerobic conditions, the isolated strains tolerated triclosan up to 1?g/L and degraded the compound in inorganic-mineral-broth and agar media. At 10?mg/L level triclosan, 95?±?1.2% was degraded in 5?days, producing phenol, catechol and 2, 4-dichlorophenol as the degradation products. The strains were able to metabolize triclosan and its degradation products in the presence of monooxygenase inhibitor 1-pentyne. Under anoxic/anaerobic conditions highest degradation (87%) was observed in methanogenic system with acetate as co-substrate and phenol, catechol, and 2, 4-dichlorophenol were among the products. Three of the isolated strains tolerating 1?g/L triclosan were identified as Pseudomonas sp. (BDC 1, 2, and 3).