Selective reagent ionisation‐time of flight‐mass spectrometry: a rapid technology for the novel analysis of blends of new psychoactive substances

In this study we demonstrate the potential of selective reagent ionisation‐time of flight‐mass spectrometry for the rapid and selective identification of a popular new psychoactive substance blend called ‘synthacaine’, a mixture that is supposed to imitate the sensory and intoxicating effects of cocaine. Reactions with H₃O⁺ result in protonated parent molecules which can be tentatively assigned to benzocaine and methiopropamine. However, by comparing the product ion branching ratios obtained at two reduced electric field values (90 and 170 Td) for two reagent ions (H₃O⁺ and NO⁺) to those of the pure chemicals, we show that identification is possible with a much higher level of confidence then when relying solely on the m/z of protonated parent molecules. A rapid and highly selective analytical identification of the constituents of a recreational drug is particularly crucial to medical personnel for the prompt medical treatment of overdoses, toxic effects or allergic reactions. Copyright © 2015 John Wiley & Sons, Ltd.     

Exploiting damped techniques for nonlinear conjugate gradient methods

In this paper we propose the use of damped techniques within Nonlinear Conjugate Gradient (NCG) methods. Damped techniques were introduced by Powell and recently reproposed by Al-Baali and till now, only applied in the framework of quasi-Newton methods. We extend their use to NCG methods in large scale unconstrained optimization, aiming at possibly improving the efficiency and the robustness of the latter methods, especially when solving difficult problems. We consider both unpreconditioned and Preconditioned NCG. In the latter case, we embed damped techniques within a class of preconditioners based on quasi-Newton updates. Our purpose is to possibly provide efficient preconditioners which approximate, in some sense, the inverse of the Hessian matrix, while still preserving information provided by the secant equation or some of its modifications. The results of an extensive numerical experience highlights that the proposed approach is quite promising.     

Eco-friendly process toward collector- and binder-free,high-energy density electrodes for lithium-ion batteries

Journal of Solid State Electrochemistry - The preparation of collector- and binder-free, high-energy density cathodes made from carbon-coated LiFePO4 (C-LFP) and single-walled carbon nanotubes...     

Conjugate Direction Methods and Polarity for Quadratic Hypersurfaces

We use some results from polarity theory to recast several geometric properties of Conjugate Gradient-based methods, for the solution of nonsingular symmetric linear systems. This approach allows us to pursue three main theoretical objectives. First, we can provide a novel geometric perspective on the generation of conjugate directions, in the context of positive definite systems. Second, we can extend the above geometric perspective to treat the generation of conjugate directions for handling indefinite linear systems. Third, by exploiting the geometric insight suggested by polarity theory, we can easily study the possible degeneracy (pivot breakdown) of Conjugate Gradient-based methods on indefinite linear systems. In particular, we prove that the degeneracy of the standard Conjugate Gradient on nonsingular indefinite linear systems can occur only once in the execution of the Conjugate Gradient.     

Mathematical Models in Polymer Processing

This paper is a concise overview of some problems in polymer science that are particularly stimulating from the point of view of modeling. Far from being exhaustive, it deals with two main subjects: phase change and polymerization.     

An efficient method for solving free-boundary diffusion problems

Summary A new method is introduced for solving free-boundary problems for the heat equation. The method is shown to be uniformly convergent both for first type and nonlinear second type boundary conditions. Approximate solutions are obtained by discretization of the time variable and recursive solution at each time step of classical heat conduction linear problems in slabs of known thickness. An error estimate is given. Numerical tests are presented in a few cases in which exact solutions are known.

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Sommario Si introduce un nuovo metodo per la soluzione di problemi a contorno libero per l'equazione del calore. Si dimostra la convergenza uniforme del metodo sia per condizioni al contorno del primo tipo che per condizioni al contorno del secondo tipo non lineari. Le soluzioni approssimate sono ottenute discretizzando la variabile temporale e risolvendo ricorsivamente ad ogni passo un classico problema lineare di conduzione in uno strato di spessore noto. E' data una stima dell'errore. Per alcuni casi nei quali è nota la soluzione esatta sono presentate prove numeriche.

     

Chemical strategies and characterization tools for the organization of single molecule magnets on surfaces

Addressing individual bistable magnetic molecules, known as Single Molecule Magnets (SMMs), is a fascinating goal at the borderline between molecular magnetism and spin electronics. This tutorial review focuses on the first step towards single-molecule experiments, namely the organization of SMMs on surfaces. Both preparation and characterization of surface-supported SMMs prove to be quite demanding and a multidisciplinary approach is necessary, which is described here using selected examples. We first illustrate the chemical strategies devised to assemble SMMs and to control their orientation on surfaces. Then, we present characterization tools, which have been selected on the basis of their relevance to address specific points, i.e. the chemical composition of the deposited SMM films, the organization of the molecules on the surface, the intramolecular arrangement of the spins, the magnetic anisotropy of SMMs, and eventually the dynamics of their magnetization on surfaces. Particular attention is devoted to techniques exploiting synchrotron light.