Synthesis of MnFe2O4 and Mn3O4 magnetic nano-composites with enhanced properties for adsorption of Cr(VI): artificial neural network modeling.

This study reports adsorptive removal of Cr(VI) by magnetic manganese ferrite and manganese oxide nano-particles (MnF-MO-NPs) composite from aqueous media. The X-ray diffraction pattern of MnF-MO-NPs revealed a polycrystalline nature with nanoscale crystallite size. The prepared adsorbent with high Brunauer-Emmett-Teller specific surface area of 100.62 m2/g and saturation magnetization of 30.12 emu/g exhibited maximum Cr(VI) removal at solution pH 2.0 and was easily separated from water under an external magnetic field. Adsorption capacity as much as 91.24 mg/g is reported and electrostatic interaction between positively charged adsorbent surface and anionic metal ion species is the main driving force in this adsorption. Adsorption experimental data followed Langmuir isotherm and second order kinetics. Partial involvement of intra-particle diffusion was also observed due to the mesoporous nature of MnF-MO-NPs. The thermodynamic studies revealed that the process was favorable, spontaneous and exothermic in nature. An artificial neural network model was developed for accurate prediction of Cr(VI) ions removal with minimum mean squared error (MSE) of 15.4 × 10-4 and maximum R2 of 0.98. Owing to large surface to volume ratio, advantage of easy magnetic separation, and high adsorption capacity towards Cr(VI), the reported MnF-MO-NPs appear to be a potential candidate in Cr(VI) contaminated wastewater remediation.

Physico-Chemical Studies on the Interaction of Bacterial Polysaccharide- Surfactant Aggregates with Special Reference to their Hydrodynamic Behavior.

Capsular polysaccharides (SPS) are the integral component of gram-negative bacteria, and also have potential uses as vaccines. In this paper, interaction of anionic SPS, isolated from Klebsiella K28, K43, K51 and K20, with cationic surfactants and cationic-nonionic mixed surfactants were investigated by turbidimetric titration, viscometric method. Variation of size and zeta-potential was measured using dynamic light scattering method. Due to binding of the surfactants size enhancement and charge reversal takes place. The interaction between oppositely charged polymer-surfactants are governed by the nature of the charged head group and of the counter ion, charge density and rigidity of the polymer architecture, CMC of the surfactant systems, concentration of surfactant (Cs). The binding is influenced both by electrostatic and hydrophobic interaction.

Search of truncation of (N-1) electron basis containing full connected triple excitations in computing main and satellite ionization potentials via Fock-space coupled cluster approach.

A valence-universal multireference coupled cluster (VUMRCC) theory, realized via the eigenvalue independent partitioning (EIP) route, has been implemented with full inclusion of triples excitations for computing and analyzing the entire main and several satellite peaks in the ionization potential spectra of several molecules. The EIP-VUMRCC method, unlike the traditional VUMRCC theory, allows divergence-free homing-in to satellite roots which would otherwise have been plagued by intruders, and is thus numerically more robust to obtain more efficient and dependable computational schemes allowing more extensive use of the approach. The computed ionization potentials (IPs) as a result of truncation of the (N-1) electron basis manifold involving virtual functions such as 2h-p and 3h-2p by different energy thresholds varying from 5 to 15 a.u. with 1 a.u. intervals as well as thresholds such as 20, 25, and 30 a.u. have been carefully looked into. Cutoff at around 25 a.u. turns out to be an optimal threshold. Molecules such as C2H4 and C2H2 (X = D,T), and N2 and CO (X = D,T,Q) with Dunning's cc-pVXZ bases have been investigated to determine all main and 2h-p shake-up and 3h-2p double shake-up satellite IPs. We believe that the present work will pave the way to a wider application of the method by providing main and satellite IPs for some problematic N-electron closed shell systems.