Nano-scale zerovalent copper: green synthesis,characterization and efficient removal of uranium

Journal of Radioanalytical and Nuclear Chemistry - Uranium is carcinogenic ion and if present in water above its permissible limit, is very harmful to living beings. The main objective of this...     

Structures,g-tensors,and hyperfine coupling constants of L-α-alanine radicals in radiation dosimetry: An ab initio molecular dynamics simulation study

Alanine is used as a transfer standard dosimeter for gamma ray and electron beam calibration. An important factor affecting its dosimetric response is humidity which can lead to errors in absorbed dose calculations. Ab initio molecular dynamics calculations were performed to determine the environmental effects on the electron paramagnetic resonance (EPR) parameters of L-α-alanine radicals in acidic and alkaline solutions. A new result, not dissimilar to the closed-shell amino acid molecule alanine, is that the non-zwitterionic form of the alanine radical is the stable form in the gas phase while the zwitterionic neutral alanine radical is not a stable structure in the gas phase. Geometric and EPR parameters of radicals in both gas and solution phases are found to be dependent on hydrogen bonding of water molecules with the polar groups and on dynamic solvation. Calculations on the optimized free radicals in the gas phase revealed that for the neutral radical, hydrogen bonding to water molecules drives a decrease in the magnitudes of g-tensor components g _xx and g _yy without affecting neither g _zz component nor the hyperfine coupling constants (HFCCs). The transfer from the gas to solution phase of the alanine radical anion is accompanied with an increase in the spin density on the carboxylic group's oxygen atoms. However, for the neutral radical, this transfer from gas to solution phase is accompanied with the decrease in the spin density on oxygen atoms. Calculated isotropic HFCCs and g-tensor of all radicals are in good agreement with experiment in both acidic and alkaline solutions.     

From 1D to 2D Cd(II) and Zn(II) Coordination Networks by Replacing Monocarboxylate with Dicarboxylates in Partnership with Azine Ligands: Synthesis,Crystal Structures,Inclusion, and Emission Properties

Eight mixed-ligand coordination networks, [Cd(2-aba)(NO₃)(4-bphz)_3/2]_n·n(dmf) (1), [Cd(2-aba)₂(4-bphz)]_n·0.75n(dmf) (2), [Cd(seb)(4-bphz)]_n·n(H₂O) (3), [Cd(seb)(4-bpmhz)]_n·n(H₂O) (4), [Cd(hpa)(3-bphz)]_n (5), [Zn(1,3-bdc)(3-bpmhz)]_n·n(MeOH) (6), [Cd(1,3-bdc)(3-bpmhz)]_n ·0.5n(H₂O)·0.5n(EtOH) (7), and [Cd(NO₃)₂(3-bphz)(bpe)]_n·n(3-bphz) (8) were obtained by interplay of cadmium nitrate tetrahydrate or zinc nitrate hexahydrate with 2-aminobenzenecarboxylic acid (H(2-aba)), three dicarboxylic acids, sebacic (decanedioic acid, H₂seb), homophthalic (2-(carboxymethyl)benzoic acid, H₂hpa), isophthalic (1,3-benzenedicarboxylic acid, H₂(1,3-bdc)) acids, bis(4-pyridyl)ethane (bpe) and with four azine ligands, 1,2-bis(pyridin-4-ylmethylene)hydrazine (4-bphz), 1,2-bis(1-(pyridin-4-yl)ethylidene) hydrazine (4-bpmhz), 1,2-bis(pyridin-3-ylmethylene)hydrazine (3-bphz), and 1,2-bis(1-(pyridin-3-yl) ethylidene)hydrazine (3-bpmhz). Compounds 1 and 2 are 1D coordination polymers, while compounds 3–8 are 2D coordination polymers. All compounds were characterized by spectroscopic and X-ray diffraction methods of analysis. The solvent uptakes and stabilities to the guest evacuation were studied and compared for 1D and 2D coordination networks. The de-solvated forms revealed a significant increase of emission in comparison with the as-synthesized crystals.     

Major flavonoid components of heartsease (<Emphasis Type="Italic">Viola tricolor</Emphasis> L.) and their antioxidant activities

Sephadex LH-20 column chromatography was used to separate flavonoid components in a heartsease methanol extract. One of the main components was identified by NMR as violanthin (6-C-glucosyl-8-C-rhamnosylapigenin). As a first approximation, the other main flavonoid component was considered to be rutin (3-O-rhamnoglucosylquercetin), based on comprehensive comparison of retention times and UV spectra of reference molecules, as well as molecular mass and fragmentation patterns obtained by mass spectrometry. The minor flavonoids were separated by polyamide column and analyzed by LC-MS. The antioxidant capacity of different flavonoid fractions was determined using both Trolox equivalent antioxidant capacity (TEAC) and 2,2-diphenyl-1-picrylhydrazyl (DPPH) in vitro antioxidant assays. The highest electron-donor capacity was found for the major flavonoid component (rutin), whereas one minor component-rich flavonoid fraction exhibited the highest hydrogen-donor activity.     

Mixed alkali effect and optical properties of Ni2+ doped 20ZnO+xLi2O+(30-x)Na2O+50B2O3 glasses

Optical and physical properties of Ni2+ doped 20ZnO+xLi2O+(30-x)Na2O+50B2O3 (5≤x≤25) glasses are carried out at room temperature. Powder XRD pattern of all the glass samples confirms the amorphous nature. Several physical parameters are evaluated for all the glasses with respect to the composition. The optical absorption spectra confirm the site symmetry of the Ni2+ doped glasses are near octahedral. Crystal field and inter-electronic repulsion parameters are also evaluated. It is interesting to observe that the optical band gap and Urbach energies exhibit the mixed alkali effect. The FT-IR spectral investigations of Ni2+ doped glasses exhibit characteristic vibrations of BO3 and BO4 units.     

Synthesis and antimicrobial activity of novel 2‐(aryl)‐3‐[5‐(2‐oxo‐2H‐3‐chromenyl)‐1,3‐oxazol‐2‐yl]‐1,3‐thiazolan‐4‐ones

A series of novel 2‐(aryl)‐3‐[5‐(2‐oxo‐2H‐3‐chromenyl)‐1,3‐oxazol‐2‐yl]‐1,3‐thiazolan‐4‐ones 4a , 4b , 4c , 4e , 4f , 4g , 4h , 4i , 4j have been synthesized and assayed for their antibacterial activity against Gram‐positive bacteria viz. Bacillus subtilis (ATCC 6633), Staphylococcus aureus (ATCC 6538p), Micrococcus luteus (IFC 12708), and Gram‐negative bacteria viz. Proteus vulgaris (ATCC 3851), Salmonella typhimurium (ATCC 14028), Escherichia coli (ATCC 25922), and also antifungal activity against Candida albicans (ATCC 10231), Aspergillus fumigatus (HIC 6094), Trichophyton rubrum (IFO 9185), and Trichophyton mentagrophytes (IFO 40996). Among the screened compounds, 4d , 4e , 4f , 4g , and 4j exhibited potent inhibitory activity compared with the standard drug at the tested concentrations. The results reveal that, the presence of difluorophenyl in 4f and pipernyl ring in 4j at 2‐position of thiazolidine‐4‐one ring show significant inhibitory activity. The other compounds also showed appreciable activity against the test bacteria and fungi and emerged as potential molecules for further development. J. Heterocyclic Chem., 2011.     

An alternative analytic approach to the Brazilian disc test with friction at the disc-jaw interface

The role of the tangential (friction) stresses developed at the disc-jaw interface during the standardized realization of the Brazilian disc test is quantified. Sinusoidal variation of both the radial pressure and the friction stresses is considered. The pressure is maximized at the symmetry axis of the load distribution while friction is maximized at the mid-point of the contact semi-arc. Both load distributions (radial and frictional) are exerted along the actual contact length as it is developed during the loading procedure. The stress field all over the disc due to friction stresses is determined in closed form using the complex potentials technique. The solution obtained is applied for two materials both of brittle nature and of different relative deformability compared to steel (i.e. the material of the jaw). The stress field due to friction is compared for both materials with that due to radial pressure, and then, the two solutions are superimposed in order to quantify the total stress field. It is concluded that as one approaches the loading platens, non-ignorable tensile stresses are developed that could lead the disc to premature failure far from the disc’s center. The magnitude of these stresses strongly depends among others on the relative deformability of the disc’s and jaw’s materials since the latter dictates the extent of the loading rim.     

A pointwise constrained version of the Liapunov convexity theorem for single integrals

Given any AC solution ${\overline{x} : [a,b] \rightarrow \mathbb{R}^{n}}$ to the convex ordinary differential inclusion $$x^{\prime} ( t) \in co\{v^{1} ( t), \ldots, v^{m} ( t)\} \qquad a.e. on [ a,b], \qquad \qquad (^{*})$$ we aim at solving the associated nonconvex inclusion $$x^{\prime} ( t) \in \{v^{1} ( t), \ldots, v^{m} ( t)\} \qquad a.e.,x( a) = \overline{x} ( a), x( b) = \overline{x} ( b), \qquad \qquad (^{**})$$ under an extra pointwise constraint (e.g. on the first coordinate): $$x_{1} ( t) \leq \overline{x}_{1} ( t) \qquad \forall t \in [ a,b]. \qquad \qquad \qquad (^{***})$$ While the unconstrained inclusion (**) had been solved already in 1940 by Liapunov, its constrained version, with (***), was solved in 1994 by Amar and Cellina in the scalar n = 1 case. In this paper we add an extra geometrical hypothesis which is necessary and sufficient, in the vector n > 1 case, for it existence of solution to the constrained inclusion (**) and (***). We also present many examples and counterexamples to the 2 × 2 case.     

The AURORA Financial Management System: Model and Parallel Implementation Design

The AURORA financial management system under development at the University of Vienna is a modular decision support tool for portfolio and asset–liability management. It is based on a multivariate Markovian birth-and-death factor model for the economic environment, a pricing model for the financial instruments and an objective function which is flexible enough to express risk aversion.The core of the system is a large scale linear or convex program, which due to its size and structure is well suited for parallel optimization methods.As the system is still at an early stage of development, the results are preliminary in nature. Only a few types of financial instruments are handled and just two types of objectives are considered. The parallel optimization modules are still in the development phase.