Semi-quantitative estimation by IR of framework, extraframework and defect Al species of HBEA zeolites

A simple method based on the characterization (composition, Bronsted and Lewis acidities) of acid treated HBEA zeolites was developed for estimating the concentrations of framework, extraframework and defect Al species.     

Identification of synthetic precursors of amphetamine-like drugs using Raman spectroscopy and ab initio calculations: beta-Methyl-beta-nitrostyrene derivatives

The present work reports a vibrational spectroscopic study of several beta-methyl-beta-nitrostyrene derivatives, which are important intermediates in the synthesis of illicit amphetamine-like drugs, such as 3,4-methylenedioxymethamphetamine (MDMA), 3,4-methylenedioxyamphetamine (MDA), p-methoxyamphetamine (PMA) and 4-methylthioamphetamine (4-MTA). A complete conformational analysis of 3,4-methylenedioxy-beta-methyl-beta-nitrostyrene (3,4-MD-MeNS), 4-methoxy-beta-methyl-beta-nitrostyrene (4-MeO-MeNS), 4-methylthio-beta-methyl-beta-nitrostyrene (4-MeS-MeNS), was carried out by Raman spectroscopy coupled to ab initio MO calculations--both complete geometry optimisation and harmonic frequency calculation. The Raman spectra show characteristic features of these precursors, which allow their ready differentiation and identification. It was verified that the conformational behaviour of these systems is mainly determined by the stabilising effect of pi-electron delocalisation.     

Symmetry breaking via global bifurcations of modulated rotating waves in hydrodynamics

The combined experimental and numerical study finds a complex mechanism of Z(2) symmetry breaking involving global bifurcations for the first time in hydrodynamics. In addition to symmetry breaking via pitchfork bifurcation, the Z(2) symmetry of a rotating wave that occurs in Taylor-Couette flow is broken by a global saddle-node-infinite-period (SNIP) bifurcation after it has undergone a Neimark-Sacker bifurcation to a Z(2)-symmetric modulated rotating wave. Unexpected complexity in the bifurcation structure arises as the curves of cyclic pitchfork, Neimark-Sacker, and SNIP bifurcations are traced towards their apparent merging point. Instead of symmetry breaking due to a SNIP bifurcation, we find a more complex mechanism of Z(2) symmetry breaking involving nonsymmetric two-tori undergoing saddle-loop homoclinic bifurcations and complex dynamics in the vicinity of this global bifurcation.     

Spectrophotometric determinationof zinc in cooking salts,tap and mineral waters with phenylglyoxal mono(2-pyridyl)hydrazone

The behaviour of phynylglyoxal mono(2-pyridyl)hydrazone (PGMPH) with various metal ions was studied by spectrophotometry. The reaction of zinc with PGMPH provides a sensitive and precise method for the determination of zinc in tap and mineral waters and in cooking salts. Zinc ion reacts with PGMPH at pH 7.2—8.5 in solutions containing 40% (v/v) ethanol to form a yellow-orange complex with maximum absorbance at 464—470 nm. The molar absorptivity of the 1:2 ZnPGMPH complex is 71 300 1 mol^?1 cm^?1. Interferences are considered in detail.     

Effects of intersubband interaction on multisubband electron transport in single and double quantum wells

The multisubband electron transport properties are studied for doped single quantum well and gated double asymmetric quantum well structures. The effects due to intersubband interaction and screening of the ionized impurity scattering are also investigated. We show that intersubband coupling plays an essential role in describing the screening properties as well as the effect of ionized impurity scattering on the mobility in a doped single quantum well. For coupled double quantum well structures, negative transconductance is found theoretically which is due to resonant tunneling between the two quantum wells.     

DEPROTONATION DYNAMICS OF LOCAL ANESTHETICS IN HYDROPHOBIC MEDIA: DIBUCAINEHCI IN WATER/ALCOHOL OR SURFACTANT MIXTURES

Abstract— The emitting chromophores, emitting states, state orderings and phosphorescence lifetimes of neutral, hydrogen-bonded, and protonated dibucaines in water/alcohol mixtures were determined experimentally and were confirmed theoretically using a HAM/3 method. These photophysical properties are used to probe the deprotonation dynamics of dibucaine-HCl in the water/hydrophobic media. It is found that the protonated dibucaine in an aqueous solution is deprotonated and/or forms hydrogen-bonded dibucaine when it is brought into contact with the alcohols and surfactants. The observed deprotonation processes could lend some insight on the molecular basis of pharmacological action of dibucaine.     

Real and holomorphic SuSy algebras

We propose a new constructive scheme for real SuSy algebras within the general formalism of real Clifford algebra theory, and use it to characterize a natural holomorphic extension admitted by a subclass of real SuSy algebras in signaturess–t=3 mod 4. The resulting holomorphic SuSy algebras are the abstract models of a new type of supersymmetry algebras, already known to be relevant in the development of canonical or Hamiltonian methods in superspace.Research supported in part by CNPq-Brazil.     

Obtaining the exact and near-exact distributions of the likelihood ratio statistic to test circular symmetry through the use of characteristic functions

In this paper the authors show how through the use of the characteristic function of the negative logarithm of the likelihood ratio test (l.r.t.) statistic to test circular symmetry it is possible to obtain highly manageable expressions for the exact distribution of such statistic, when the number of variables, $p$ , is odd, and highly manageable and accurate approximations for an even $p$ . For the case of an even $p$ , two kinds of near-exact distributions are developed for the l.r.t. statistic which correspond, for the logarithm of the l.r.t. statistic, to a Generalized Near-Integer Gamma distribution or finite mixtures of these distributions. Numerical studies conducted in order to assess the quality of these new approximations show their impressive performance, namely when compared with the only available asymptotic distribution in the literature.     

Strong Convergence in Hilbert Spaces via Γ-Duality

We analyze a primal-dual pair of problems generated via a duality theory introduced by Svaiter. We propose a general algorithm and study its convergence properties. The focus is a general primal-dual principle for strong convergence of some classes of algorithms. In particular, we give a different viewpoint for the weak-to-strong principle of Bauschke and Combettes and unify many results concerning weak and strong convergence of subgradient type methods.     

Simple dynamic location problem with uncertainty: a primal-dual heuristic approach

Abstract

In this paper, the simple dynamic facility location problem is extended to uncertain realizations of the potential locations for facilities and the existence of customers as well as fixed and variable costs. With limited knowledge about the future, a finite and discrete set of scenarios is considered. The decisions to be made are where and when to locate the facilities, and how to assign the existing customers over the whole planning horizon and under each scenario, in order to minimize the expected total costs. Whilst assignment decisions can be scenario dependent, location decisions have to take into account all possible scenarios and cannot be changed according to each scenario in particular. We first propose a mixed linear programming formulation for this problem and then we present a primal-dual heuristic approach to solve it. The heuristic was tested over a set of randomly generated test problems. The computational results are provided.