Spherical Particles of Zirconia-Titania of Hexagonal Structure from a Neutral Amine Route

Through the sol–gel process, using the so-called neutral amine route, spherical particles of 1:1 zirconia–titania were synthesized from zirconium(IV) and titanium(IV) butoxides as well as 1,12-diaminododecane as precursor species. The obtained product exhibited a hexagonal structure, as determinated by X-ray diffraction data. The obtained material was also characterized by thermogravimetry, differential scanning calorimetry, infrared spectroscopy, scanning electron microscopy, and surface area measurements. Despite the release of template molecules on heating, the spherical morphology was retained up to about 1200°C, at which the disruption of the spheres took place.     

A sequential molecular mechanics/quantum mechanics study of the electronic spectra of amides

We report gas-phase electronic spectra of formamide, N-methyformamide, acetamide, and N-methylacetamide at 300 K calculated using a combination of classical molecular dynamics and time-dependent density functional theory (TDDFT). In comparison to excitation energies computed using the global minima structures, the valence npi* and pi(nb)pi* states show a significant red-shift of 0.1-0.35 eV, while smaller shifts are found for the n3s and pi(nb)3s Rydberg states. In this work, we have identified the physical origin of these shifts arising from variations of the molecular structure. We present simple relationships between key geometrical parameters and spectral shifts. Consequently, electronic spectra can be generated directly from ground-state structures, without additional quantum chemical calculations. The electronic spectrum of formamide in aqueous solution is computed using TDDFT using an explicit solvent model. This provides a quantitative determination of the condensed-phase spectrum. In general, this study shows that temperature effects can change the predicted excitation energies significantly and demonstrates how electronic spectra at elevated temperatures can be computed in a computationally efficient way.     

Effects of Adsorbed Polyaniline on Redox Process on MoO3 Surface

The effects exhibited by adsorbed conducting polyaniline on the redox process on a molybdenum oxide surface were studied. Thermogravimetric results indicate a 4% polyaniline deposition. Cyclic voltammograms of the adsorbed polymer on MoO3 show that polyaniline exerts remarkable effects on the molybdenum blue oxidation-reduction process, with oxidation and reduction potentials of 0.33 and 0.18 V, respectively. This effect strongly enhances the electrode response, and can be used as an important tool in qualitative and/or quantitative determinations of molybdenum in solution as well as in any substrate. Copyright 1999 Academic Press.     

Singular solutions of elliptic equations on a perturbed cone

In this work we obtain positive singular solutions of

$\{\begin{array}{ccc}?\mathrm{\Delta }u(y)\hfill & \hfill =\hfill & u{(y)}^p\text{ in }y\in {\mathrm{\Omega }}_t,\hfill \\ u\hfill & \hfill =\hfill & 0\text{ on }y\in ?{\mathrm{\Omega }}_t,\hfill \end{array}$

where ${\mathrm{\Omega }}_t$ is a sufficiently small $C^{2,\alpha }$ perturbation of the cone $\mathrm{\Omega }:=\{x\in {\mathbb{R}}^N:x=r\theta ,r>0,\theta \in S\}$ where $S?S^{N?1}$ has a smooth nonempty boundary and where $p>1$ satisfies suitable conditions. By singular solution we mean the solution is singular at the ‘vertex of the perturbed cone’. We also consider some other perturbations of the equation on the unperturbed cone Ω and here we use a different class of function spaces.