Higher order finite difference schemes for the magnetic induction equations

We describe high order accurate and stable finite difference schemes for the initial-boundary value problem associated with the magnetic induction equations. These equations model the evolution of a magnetic field due to a given velocity field. The finite difference schemes are based on Summation by Parts (SBP) operators for spatial derivatives and a Simultaneous Approximation Term (SAT) technique for imposing boundary conditions. We present various numerical experiments that demonstrate both the stability as well as high order of accuracy of the schemes.      

Novel heteroleptic heterobimetallic alkoxide complexes as facile single-source precursors for Ta(5+) doped TiO(2)-SnO(2) nanoparticles

The nanometric mixed tin-titanium oxide doped with a M(5+) cation was recently shown as a promising thermoelectric material. We report here synthesis of novel molecular precursors for above material using a convenient approach of reacting a metal chloride with a metal alkoxide. Heterometallic complexes with simple addition formula [(EtOH)(2)(OEt)(2)Ti(μ-OEt)(2)SnCl(4)] (1·EtOH) and [(EtOH)(OEt)(3)Ta(μ-OEt)(2)SnCl(4)] (2) were isolated in quantitative yield, which on recrystallization from isopropanol afforded mixed-alkoxide complexes [(Pr(i)OH)(2)(OPr(i))(2)Ti(μ-OEt)(2)SnCl(4)] (3) and [(Pr(i)OH)(OPr(i))(3)Ta(μ-OEt)(2)SnCl(4)] (4), respectively, thus indicating the robustness of the heterometallic M(μ-OEt)(2)Sn core in the solution phase. Facile conversion of these precursors to halide-free spinodal form of Ta(5+)-doped TiO(2)-SnO(2) as a potential thermoelectric material is reported.     

A coumarin based ICT probe for fluoride in aqueous medium with its real application

A new coumarin based hydrazone (receptor 1) synthesized by modifying one of our earlier reported receptor detected fluoride ion selectively through naked eye in aq. DMSO (5:95, v/v). It was also able to detect fluoride through naked eye in a toothpaste sample. The addition of 1 equiv. of fluoride as its tetrabutylammonium salt to the 5 × 10⁻⁵ M aq. DMSO solution of the receptor 1 produced red color while the similar addition of acetate produced faint pink color. The dihydrogenphosphate and a variety of other anions were not able to produce any significant color change with receptor 1 under similar experimental conditions. The corresponding UV-vis measurements showed a bathochromic shifting of 455 nm band of receptor 1 to 514 and 484 nm for fluoride and acetate, respectively. The non-linear fittings of corresponding UV-vis titration data in 1:1 binding equation yielded association constants in 10⁵:1 ratio for fluoride and acetate, respectively. The ¹H NMR titrations studies shade further light on their mode of binding with receptor 1. The quantum mechanical calculations through time dependant density functional theory (TD-DFT) using basis set b3lyp/6-311g** supported our experimental findings nicely.     

Zn(II) based colorimetric sensor for ATP and its use as a viable staining agent in pure aqueous media of pH 7.2

Selective colorimetric detection of ATP in physiological conditions by a Zn(II)-based receptor is reported. This reagent was found to be non-toxic to the living cells and could be used for studying the growth of the yeast cells.     

Comparison theorems for a subclass of proper splittings of matrices

In this article, a convergence theorem and several comparison theorems are presented for a subclass of proper splittings of matrices introduced recently.     

Structural and magnetic property of Mn:ZnO bulk ceramic doped with rare earth (Gd/Sm) atoms

This paper reports the paramagnetic behavior of Mn doped ZnO co-doped with rare earth (Gd and Sm) atoms. The formation of secondary rare earth oxides (Gd₂O₃ and Sm₂O₃) is confirmed from the X-ray diffraction patterns. The rare earth oxides in the system forbids the grain growth and interconnection between the grains. The weak link between the grains suppresses the long range exchange interaction between the Mn ions and hence, reduces the ferromagnetic ordering. Owing to the large mismatch between ionic radii of rare earth and transition metal atoms inside the matrix, the rare earth element cannot contribute to promote ferromagnetic behavior in Mn doped ZnO, irrespective of their high individual magnetic moments.     

Evidence of the Fano resonance in a temperature dependent Raman study of CaCu3Ti4O12 and SrCu3Ti4O12

Phononic excitations have been investigated using Raman scattering studies on CaCu(3)Ti(4)O(12) and SrCu(3)Ti(4)O(12) compounds as a function of temperature down to 10 K. Evidence of the Fano resonance effect is found in the A(g)(1) mode with an asymmetric phonon line shape that occurs because of composite electron-phonon scattering due to the onset of metallic fractions in the system. The evolution of the Fano line shape with temperature affirms the existence of nanoscale phase separation and the prominence of orbitally disrupted metallic regions above 100 K. Anomalies in the evolution of the line width of the A(g)(1) Raman mode with temperature are observed around 100 K where these compounds show an orbital order/disorder transition. These anomalies manifest mutual coupling of orbital degrees of freedom to lattice degrees of freedom.     

Erratum to: Axial Imidazole Binding Strengths in Porphyrinoid Cobalt(III) Complexes as Studied by Tandem Mass Spectrometry

The Co(II) complexes of twelve meso-tetraaryl-porphyrins, -chlorins, and chlorin analogues containing non-pyrrolic heterocycles were synthesized and converted in situ to the corresponding Co(III) complexes coordinated to one or two imidazoles. Electrospray ionization tandem mass spectrometry (ESI-MS/MS) in conjunction with the energy-variable collision-induced dissociation (CID) technique was used to compare the relative gas-phase binding strength of the axially coordinated imidazoles to the octahedral and square planar Co(III) porphyrinoid complex ions. The observed binding energies of these ligands were rationalized in terms of the effects of porphyrinoid core structure and meso-substitution on the electron density on the central Co(III) centers. Some of these trends were supported by DFT-based computational studies. The study highlights to which extend porphyrins vary from chlorins and chlorin analogues in their coordination abilities and to which extraordinary degree meso-thienyl-substituents influence the electronic structure of porphyrins. The study also defines further the scope and limits CID experiments can be used to interrogate the electronic structures of metalloporphyrin complexes.     

Protonation and oligomerization of gaseous isoprene on mildly acidic surfaces: implications for atmospheric chemistry

In a global process linking the Earth's climate with its ecosystems, massive photosynthetic isoprene (ISOP) emissions are converted to light-scattering haze. This phenomenon is imperfectly captured by atmospheric chemistry models: predicted ISOP emissions atop forest canopies would deplete the oxidizing capacity of the overhead atmosphere, at variance with field observations. Here we address this key issue in novel laboratory experiments where we apply electrospray mass spectrometry to detect online the products of the reactive uptake of gaseous ISOP on the surface of aqueous jets as a function of acidity. We found that ISOP is already protonated to ISOPH(+) and undergoes cationic oligomerization to (ISOP)(2)H(+) and (ISOP)(3)H(+) on the surface of pH < 4 water jets. We estimate uptake coefficients, γ(ISOP) = (0.5 - 2.0) × 10(-6) on pH = 3 water, which translate into the significant reuptake of leaf-level ISOP emissions in typical (surface-to-volume ～5 m(-1)) forests during realistic (a few minutes) in-canopy residence times. Our findings may also account for the rapid decay of ISOP in forests after sunset and help bring the global budget of volatile organic compounds closer to balance.     

Analysis of transport of collimated radiation in a participating media using the lattice Boltzmann method

Application of the lattice Boltzmann method (LBM) recently proposed by Asinari et al. [Asinari P, Mishra SC, Borchiellini R. A lattice Boltzmann formulation to the analysis of radiative heat transfer problems in a participating medium. Numer Heat Transfer B 2010; 57:126–146] is extended to the analysis of transport of collimated radiation in a planar participating medium. To deal with azimuthally symmetric radiation in planar medium, a new lattice structure for the LBM is used. The transport of the collimated component in the medium is analysed by two different, viz., flux splitting and direct approaches. For different angles of incidence of the collimated radiation, the LBM formulation is tested for the effects of the extinction coefficient, the anisotropy factor, and the boundary emissivities on heat flux and emissive power distributions. Results are compared with the benchmark results obtained using the finite volume method. Both the approaches in LBM provide accurate results.