Structural and electronic study of neutral,positive, and negative small rhodium clusters [Rhn,Rh, and Rh]

We have carried out a systematic study for the determination of the structure and the fundamental state of neutral and ionic small rhodium clusters [Rh_n, Rh, Rh (n = 5–10)] using ab initio Hartree‐Fock methods with a LANL2DZ basis set. A range of spin multiplicities is studied for each cluster. We present the bond lengths and angles and geometric configuration adopted for the clusters in its minimum energy conformation showing the differences when the clusters have different number of unpaired electrons. In addition, we report the vertical ionization potential and the adiabatic potential calculated by the Koopman's theorem. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem 110:2541–2547, 2010     

蕴含G?del定理抽象形式的集合论引理

本文证明了—个集合论性质的引理,由它可直接得出G?del不完全性定理的抽象形式. 文中还述及该引理的有关诸推论.     

Digital image plane holography (DIPH) for two-phase flow diagnostics in multiple planes

A technique for measuring the size and displacement of the disperse phase in two planes of a two-phase flow is presented. Digital image plane holography (DIPH) is used for the simultaneous recording and independent reconstruction of both planes. Each fluid plane is illuminated with two laser sheets propagating in opposite directions. The defocused image fields are holographically recorded at 90°, and can be reconstructed either in a defocused or in the best-focused plane. The analysis of the images in a defocused plane provides the sizes, while the cross-correlation of the focused images provides the velocity field, as in a regular particle image velocimetry (PIV) experiment. For air bubbles freely drifting in glycerine, diameters from 50 m to 400 m and displacements of up to 300 m have been measured.     

Differentiation of Isomeric Hydroxypyridine <Emphasis Type="Italic">N</Emphasis>-Oxides Using Metal Complexation and Electrospray Ionization Mass Spectrometry

Differentiation between two isomers of hydroxypyridine N-oxide according to the metal cation adducts generated by electrospray ionization (ESI) was investigated for different metal cations, namely Mg (II), Al (III), Ca (II), Sc (III), Fe (III), Co (II), Ni (II), Cu (II), Zn (II), Ga (III), besides the diatomic cation VO(IV). Protonated molecules of the isomeric hydroxypyridine N-oxides as well as the singly/doubly charged adducts formed from neutral or deprotonated ligands and a doubly/triply charged cation were produced in the gas phase using ESI, recording mass spectra with different metal ions for each isomer. While complex formation was successful for 2-hydroxypyridine N-oxide with trivalent ions, in the case of 3-hydroxypyridine N-oxide, only peaks related to the protonated molecule were present. On the other hand, divalent cations formed specific species for each isomer, giving characteristic spectra in every case. Hence, differentiation was possible irrespective of the metal cation utilized. In addition, quantum chemical calculations at the B3LYP/6-31 + G(d,p) level of theory were performed in order to gain insight into the different complexation of calcium(II) with the isomers of hydroxypyridine N-oxide. The relative stability in the gas phase of the neutral complexes of calcium made up of two ligands, as well as the singly charged and doubly charged complexes, was investigated. The results of these calculations improved the understanding of the differences observed in the mass spectra obtained for each isomer.     

Optimization of the derivatization reaction and the solid-phase microextraction conditions using a D-optimal design and three-way calibration in the determination of non-steroidal anti-inflammatory drugs in bovine milk by gas chromatography-mass spectrometry

An experimental design optimization is reported of an analytical procedure used in the simultaneous determination of seven non-steroidal anti-inflammatory drugs (NSAIDs) in bovine milk by gas chromatography with mass spectrometry detection (GC-MS). This analytical procedure involves a solid-phase microextraction (SPME) step and an aqueous derivatization procedure of the NSAIDs to ethyl esters in bovine milk. The following NSAIDs are studied: ibuprofen (IBP), naproxen (NPX), ketoprofen (KPF), diclofenac (DCF), flufenamic acid (FLF), tolfenamic acid (TLF) and meclofenamic acid (MCL). Three kinds of SPME fibers - polyacrylate (PA), polydimethylsiloxane/divinylbenzene (PDMS/DVB) and polydimethylsiloxane (PDMS) - are compared to identify the most suitable one for the extraction process, on the basis of two steps: to determine the equilibrium time of each fiber and to select the fiber that provides the best figures-of-merit values calculated with three-way PARAFAC-based calibration models at the equilibrium time. The best results were obtained with the PDMS fiber. Subsequently, 8 experimental factors (related to the derivatization reaction and the SPME) were optimized by means of a D-optimal design that involves only 14 rather than 512 experiments in the complete factorial design. The responses used in the design are the sample mode loadings of the PARAFAC decomposition which are related to the quantity of each NSAID that is extracted in the experiment. Owing to the fact that each analyte is unequivocally identified in the PARAFAC decomposition, a calibration model is not needed for each experimental condition. The procedure fulfils the performance requirements for a confirmatory method established in European Commission Decision 2002/657/EC.     

Closed free hyperelastic curves in the hyperbolic plane and Chen-Willmore rotational hypersurfaces

We show that closed Chen-Willmore rotational hypersurfaces of nonnegative curved real space forms are shaped on closed hyperelastic curves of the hyperbolic plane. Then, we study the variational problem associated to this class of curves, proving that there exist a rationally dependent family of closed solutions. They give rise to the first non-trivial examples of Chen-Willmore hypersurfaces in real space forms. Research partially supported by a MCYT-FEDER grant No. BFM2001-2871-C04 and by a UPV grant 9/UPV00127.310-13574/01.     

Rubber network in elastomer nanocomposites

The influence of inorganic nanoparticles on crosslinking mechanism of elastomers has been evaluated by applying the tube model on equilibrium statistical mechanics. The results have shown that a highly ordered structure with a huge amount of entanglements, wherein the polymer is nanoscopically confined, is formed by the addition of nanoparticles. These physical links exhibit freedom of movement under stretching, but in a lower volume because of confinement. That is, network molecular parameters such as lateral tube dimensions or average molecular mass of the chains decreased in presence of nanoparticles.     

Observation of muon neutrino disappearance with the MINOS detectors in the NuMI neutrino beam

This Letter reports results from the MINOS experiment based on its initial exposure to neutrinos from the Fermilab NuMI beam. The rates and energy spectra of charged current nu(mu) interactions are compared in two detectors located along the beam axis at distances of 1 and 735 km. With 1.27 x 10(20) 120 GeV protons incident on the NuMI target, 215 events with energies below 30 GeV are observed at the Far Detector, compared to an expectation of 336+/-14 events. The data are consistent with nu(mu) disappearance via oscillations with |Delta(m)2/32|=2.74 +0.44/-0.26 x10(-3)eV(2) and sin(2)(2theta(23))>0.87 (68% C.L.).