Extractive spectrophotometric determination of Cobalt(II) in synthetic and pharmaceutical samples using Cyanex 923.

Cyanex 923 has been proposed as a sensitive analytical reagent for the direct extractive spectrophotometric determination of cobalt(II). Cobalt(II) forms a blue-colored complex with Cyanex 923 in the organic phase. The maximum absorbance of the complex is measured at 635 nm. Beer's law was obeyed in the range 58.9 - 589.0 microg of cobalt. The molar absorptivitiy and Sandell's sensitivity of the complex was calculated to be 6.79 x 10920 l mol(-1) cm(-1) and 0.088 microg cm(-2), respectively. The nature of the extracted species was found to be Co(SCN)2 x 2S. An excellent linearity with a correlation coefficient value of 0.999 was obtained for the Co(II)-Cyanex 923 complex. Stability and regeneration of the reagent (Cyanex 923) for reuse is the main advantage of the present method. The method was successfully applied to the determination of cobalt in synthetic mixtures and pharmaceutical samples was found to give values close to the actual ones. Standard alloy samples, such as high-speed tool BCS 484 and 485, have been tested for the determination of cobalt for the purpose of validating the present method. The results of the proposed method are comparable with atomic absorption spectrometry and were found to be in good agreement.     

Tailoring a robust Al-MOF for trapping C2H6 and C2H2 towards efficient C2H4 purification from quaternary mixtures

Light hydrocarbon separation is considered one of the most industrially challenging and desired chemical separation processes and is highly essential in polymer and chemical industries. Among them, separating ethylene (C₂H₄) from C2 hydrocarbon mixtures such as ethane (C₂H₆), acetylene (C₂H₂), and other natural gas elements (CO₂, CH₄) is of paramount importance and poses significant difficulty. We demonstrate such separations using an Al-MOF synthesised earlier as a non-porous material, but herein endowed with hierarchical porosity created under microwave conditions in an equimolar water/ethanol solution. The material possessing a large surface area (793 m² g⁻¹) exhibits an excellent uptake capacity for major industrial hydrocarbons in the order of C₂H₂ > C₂H₆ > CO₂ > C₂H₄ > CH₄ under ambient conditions. It shows an outstanding dynamic breakthrough separation of ethylene (C₂H₄) not only for a binary mixture (C₂H₆/C₂H₄) but also for a quaternary combination (C₂H₄/C₂H₆/C₂H₂/CO₂ and C₂H₄/C₂H₆/C₂H₂/CH₄) of varying concentrations. The detailed separation/purification mechanism was unveiled by gas adsorption isotherms, mixed-gas adsorption calculations, selectivity estimations, advanced computer simulations such as density functional theory (DFT), grand canonical Monte Carlo (GCMC) and ab initio molecular dynamics (AIMD), and stepwise multicomponent dynamic breakthrough experiments.

Industrially important C₂H₄ purification from multi-component hydrocarbon mixtures.     

Identification of Mtb GlmU Uridyltransferase Domain Inhibitors by Ligand-Based and Structure-Based Drug Design Approaches

Targeting enzymes that play a role in the biosynthesis of the bacterial cell wall has long been a strategy for antibacterial discovery. In particular, the cell wall of Mycobacterium tuberculosis (Mtb) is a complex of three layers, one of which is Peptidoglycan, an essential component providing rigidity and strength. UDP-GlcNAc, a precursor for the synthesis of peptidoglycan, is formed by GlmU, a bi-functional enzyme. Inhibiting GlmU Uridyltransferase activity has been proven to be an effective anti-bacterial, but its similarity with human enzymes has been a deterrent to drug development. To develop Mtb selective hits, the Mtb GlmU substrate binding pocket was compared with structurally similar human enzymes to identify selectivity determining factors. Substrate binding pockets and conformational changes upon substrate binding were analyzed and MD simulations with substrates were performed to quantify crucial interactions to develop critical pharmacophore features. Thereafter, two strategies were applied to propose potent and selective bacterial GlmU Uridyltransferase domain inhibitors: (i) optimization of existing inhibitors, and (ii) identification by virtual screening. The binding modes of hits identified from virtual screening and ligand growing approaches were evaluated further for their ability to retain stable contacts within the pocket during 20 ns MD simulations. Hits that are predicted to be more potent than existing inhibitors and selective against human homologues could be of great interest for rejuvenating drug discovery efforts towards targeting the Mtb cell wall for antibacterial discovery.     

Experimental realization of an exact solution to the Vlasov equations for an expanding plasma

We study the expansion of ultracold neutral plasmas in the regime in which inelastic collisions are negligible. The plasma expands due to the thermal pressure of the electrons, and for an initial spherically symmetric Gaussian density profile, the expansion is self-similar. Measurements of the plasma size and ion kinetic energy using fluorescence imaging and spectroscopy show that the expansion follows an analytic solution of the Vlasov equations for an adiabatically expanding plasma.     

Stability of the bulk phase of layered ZnO

Recently a novel phase of ZnO has been synthesized which is analogous to α-boron nitride, although more three dimensional, and consists of planar hexagonal sheets of ZnO. Examining the dynamic stability of the structure, we find unstable phonon modes over a considerable part of the Brillouin zone. Local-density approximation (LDA) and generalized gradient approximation level calculations have usually been able to predict the structural stability of s-p bonded systems. The failure in the present case is a surprise and is traced to the self-interaction error which incorrectly locates the localized Zn d states in the valence band of ZnO. Correcting for this with a Hubbard-like U on the Zn d states, the optimized structure is predicted to be stable. This highlights the fact that the large bond length contraction that one finds in going from sp(3)- to sp(2)-type bonding results in an increased necessity to correct for self-interaction errors.     

Phase-function method for Hulthén-modified separable potentials

We have treated the Hulthén-modified separable potentials within the framework of the phase-function method and obtained a closed form expression fors-wave scattering phase shift. Specializing to a rank one separable potential we have found out the limiting conditions in which the Hulthén-modified phase shift goes over to its Coulomb counterpart. We demonstrate the usefulness of our approach by means of a model calculation. Based in part on a Ph.D. thesis to be submitted by one of the authors (AKJ) to Visva-Bharati University.     

Study of nucleon-nucleon and alphanucleon elastic scattering by the Manning-Rosen potential

Although often used in molecular dynamics, in this work the Manning–Rosen potential is parameterized to compute the scattering phase shifts for the nucleon–nucleon and the alpha-nucleon systems by exploiting the standard phase function method. We obtain excellent agreement in phase shifts with the more sophisticated calculations up to partial waves ${\ell }=2.$     

Kinetic energy oscillations in annular regions of ultracold neutral plasmas

A study of ion equilibration in annular regions of ultracold strontium plasmas is reported. Plasmas are formed by photoionizing laser-cooled atoms with a pulsed dye laser. The experimental probe is spatially-resolved absorption spectroscopy using the ²S_1/2-²P_1/2 transition of the Sr⁺ ion. The kinetic energy of the ions is calculated from the Doppler broadening of the spectrum, and it displays clear oscillations during the first microsecond after plasma formation. The oscillations, which are a characteristic of strong coulomb coupling, are fit with a simple phenomenological model incorporating damping and density variation in the plasma.