Distance functional and suprema of hyperspace topologies

Let CL(X) denote the nonempty closed subsets of a metrizable space X. We show that the Vietoris topology on CL(X) is the weakest topology on CL(X) such that A - d(x, A) is continuous for each x X and each admissible metric d. We also give a concrete presentation of the analogous weak topology for uniformly equivalent metrics, and are led to consider for an admissible metric d the weakest topology on CL(X) such that the gap functional (A, B) - {d(ta, b): a A, b B} is continuous on CL(X) × CL(X).Visiting the University of Minnesota.Visiting California State University, Los Angeles.     

Sets with fixed congruence in a steiner system

In this paper we study particular sets of a Steiner systemS. More precisely, we study the setsA such that ¦A ¦ d modh for all lines ofS, withd andh integers satisfyingd 0,h 2.Dedicated to Professor M. Scafati Tallini on the occasion of her sixtyfifth birthday     

Self-assembled monolayers and electrostatically self-assembled multilayers of polyalkylviologens on sulfonate-modified gold and indium–tin–oxide electrodes

Self-assembly (SA) of polyviologens with linear alkyl spacers PVn (n = 3–10) on sulfonate-primed gold and ITO electrode surfaces has been investigated by CV, QCM, XPS and AFM. The polymers form stable and relatively dense monolayers even from 10⁻⁴ M PVn concentration. The viologen surface density is decreased as n is increased but for n = 10 and on alkylsulfonate-primed surfaces a strong adsorption takes place, with decreased redox potential and very narrow cyclic voltammogram of the absorbed layer due to organized structures on the surface.Stable and regular electrostatically self-assembled (ESA) multilayers are built on sulfonate-primed surfaces with PV3 and polysulfonates. From XPS analysis, the composition of the PVn/polysulfonate multilayers corresponds to a 1:1 ratio of polyanion and polycation charges, i.e., no extra non-polymeric ion is present, independently from the alkane chain length. The rate of electron transfer within the multilayers (diffusion coefficient = ca. 10⁻⁹ cm² s⁻¹) is higher than for analogous bulk materials.     

Characterization of sphingosine long-chain bases by fast atom bombardment and high-energy collision-induced decomposition tandem mass spectrometry

The fragmentation of protonated and cationized sphingosine and sphinganine under metastable and high-energy collision-induced decomposition is reported. The protonated compounds undergo abundant charge-remote fragmen tation of the long alkyl chain, while the cationized molecules yield much less abundant fragmentation and little or no electrocyclic fission of the hydrocarbon portion.     

Correlated geminal wave function for molecules: an efficient resonating valence bond approach

We show that a simple correlated wave function, obtained by applying a Jastrow correlation term to an antisymmetrized geminal power, based upon singlet pairs between electrons, is particularly suited for describing the electronic structure of molecules, yielding a large amount of the correlation energy. The remarkable feature of this approach is that, in principle, several resonating valence bonds can be dealt simultaneously with a single determinant, at a computational cost growing with the number of electrons similar to more conventional methods, such as Hartree-Fock or density functional theory. Moreover we describe an extension of the stochastic reconfiguration method, which was recently introduced for the energy minimization of simple atomic wave functions. Within this extension the atomic positions can be considered as further variational parameters, which can be optimized together with the remaining ones. The method is applied to several molecules from Li(2) to benzene by obtaining total energies, bond lengths and binding energies comparable with much more demanding multiconfiguration schemes.     

Ion–molecule reactions by chemical ionization: Determination of rate constants

Tungsten hexacarbonyl was studied by chemical ionization mass spectrometry using carbon monoxide as reagent gas. The variation of the relative abundances of ions as a function of reactant gas pressure was used for evaluating the relative rate constants for consecutive reactions. The results are in agreement with the rate constant ratios obtained from ion trap mass spectrometric data.     

Palladium(0) alkyne complexes as active species: a DFT investigation

Alkynes have been found to be excellent ligands for Pd(0); the stability of a range of alkyne-Pd(0) complexes, and their reactivity in oxidative addition, have been investigated by DFT methods.     

Analysis of BTEX, PAHs and metals in the oilfield produced water in the State of Sergipe, Brazil

During oil and gas exploitation, large amounts of produced water are generated. This water has to be analyzed with relation to the chemical composition to deduce the environmental impact of its discharge after a treatment process. Therefore, a study was carried out to evaluate preliminarily the BTEX (benzene, toluene, ethylbenzene and xylenes), polycyclic aromatic hydrocarbons (PAHs) and metals contents in produced water samples taken from effluents of the Bonsucesso treatment plant located in the city of Carmópolis, the most important oil and gas producer in the State of Sergipe, North-east of Brazil. Three methods were optimized to determine the target compounds. Polycyclic aromatic hydrocarbons were determined by gas chromatography with mass spectrometric detection (GC/MS), volatile aromatic hydrocarbons (BTEX) by gas chromatography with photoionization detector (GC/PID) and metals were analyzed by flame atomic absorption spectrometry (FAAS). The results showed that concentrations of the target compounds in these samples ranged from 96.7 to 1397 μg L^− 1 for BTEX, from 0.9 to 10.3 μg L^− 1 for PAHs and from 0.003 to 4540 mg L^− 1 for metals.     

Thermal conductivity of solid argon from molecular dynamics simulations

The thermal conductivity of solid argon in the classical limit has been calculated by equilibrium molecular dynamic simulations using the Green-Kubo formalism and a Lennard-Jones interatomic potential. Contrary to previous theoretical reports, we find that the computed thermal conductivities are in good agreement with experimental data. The computed values are also in agreement with the high-temperature limit of the three-phonon scattering contribution to the thermal conductivity. We find that finite-size effects are negligible and that phonon lifetimes have two characteristic time scales, so that agreement with kinetic theory is obtained only after appropriate averaging of the calculated phonon lifetimes.