Electron-impact rotational and hyperfine excitation of HCN, HNC, DCN and DNC

Rotational excitation of isotopologues of HCN and HNC by thermal electron-impact is studied using the molecular {\bf R}-matrix method combined with the adiabatic-nuclei-rotation (ANR) approximation. Rate coefficients are obtained for electron temperatures in the range 5$-$6000 K and for transitions among all levels up to J=8. Hyperfine rates are also derived using the infinite-order-sudden (IOS) scaling method. It is shown that the dominant rotational transitions are dipole allowed, that is those for which $\Delta J=1$. The hyperfine propensity rule $\Delta J=\Delta F$ is found to be stronger than in the case of He$-$HCN collisions. For dipole allowed transitions, electron-impact rates are shown to exceed those for excitation of HCN by He atoms by 6 orders of magnitude. As a result, the present rates should be included in any detailed population model of isotopologues of HCN and HNC in sources where the electron fraction is larger than 10$^{-6}$, for example in interstellar shocks and comets.Comment: 12 pages, 4 figures, accepted in MNRAS (2007 september 3

Atomistic studies of transformation pathways and energetics in plutonium

One of the most challenging problems in understanding the structural phase transformations in Pu is to determine the energetically favored, continuous atomic pathways from one crystal symmetry to another. This problem involves enumerating candidate pathways and studying their energetics to garner insight into instabilities and energy barriers. The purpose of this work is to investigate the energetics of two transformation pathways for the delta to alpha' transformation in Pu that were recently proposed [Lookman et al., Phys. Rev. Lett. 100:145504, 2008] on the basis of symmetry. These pathways require the presence of either an intermediate hexagonal closed-packed (hcp) structure or a simple hexagonal (sh) structure. A subgroup of the parent fcc and the intermediate hexagonal structure, which has trigonal symmetry, facilitates the transformation to the intermediate hcp or sh structure. Phonons then break the translational symmetry from the intermediate hcp or sh structure to the final monoclinic symmetry of the alpha' structure. We perform simulations using the modified embedded atom method (MEAM) for Pu to investigate these candidate pathways. Our main conclusion is that the path via hcp is energetically favored and the volume change for both pathways essentially occurs in the second step of the transformation, i.e. from the intermediate sh or hcp to the monoclinic structure. Our work also highlights the deficiency of the current state-of-the-art MEAM potential in capturing the anisotropy associated with the lower symmetry monoclinic structure.Comment: 12 pages, 5 figures, accepted for publication in Philos. Ma

Topological properties of quantum periodic Hamiltonians

We consider periodic quantum Hamiltonians on the torus phase space (Harper-like Hamiltonians). We calculate the topological Chern index which characterizes each spectral band in the generic case. This calculation is made by a semi-classical approach with use of quasi-modes. As a result, the Chern index is equal to the homotopy of the path of these quasi-modes on phase space as the Floquet parameter (\theta) of the band is varied. It is quite interesting that the Chern indices, defined as topological quantum numbers, can be expressed from simple properties of the classical trajectories.Comment: 27 pages, 14 figure

Ecoulement 3D dans une structure d'échangeur Confrontation Mesures Simulations

ACCUne exploration expérimentale et numérique des champs de vitesse d'un écoulement dans un échangeur de chaleur a été menée. Une méthode de mesure, non intrusive, de vélocimétrie par image de particuels (PIV) appliquée sur une maquette à l'échelle 1, associée à un filtrage puis à un filtrage puis à un traitement par flot optique et programmation dynamique, a permis de déterminer la distribution des vitesses dans les tubes de l'échangeur. Les simulations numériques montrent un bon accord avec la répartition des vitesses mesurées dans les canaux de l'échangeur

Characterization of a human coagulation factor Xa-binding site on Viperidae snake venom phospholipases A2 by affinity binding studies and molecular bioinformatics

<p>Abstract</p> <p>Background</p> <p>The snake venom group IIA secreted phospholipases A₂(SVPLA₂), present in the <it>Viperidae </it>snake family exhibit a wide range of toxic and pharmacological effects. They exert their different functions by catalyzing the hydrolysis of phospholipids (PL) at the membrane/water interface and by highly specific direct binding to: (i) presynaptic membrane-bound or intracellular receptors; (ii) natural PLA₂-inhibitors from snake serum; and (iii) coagulation factors present in human blood.</p> <p>Results</p> <p>Using surface plasmon resonance (SPR) protein-protein interaction measurements and an <it>in vitro </it>biological test of inhibition of prothrombinase activity, we identify a number of <it>Viperidae </it>venom SVPLA₂s that inhibit blood coagulation through direct binding to human blood coagulation factor Xa (FXa) via a non-catalytic, PL-independent mechanism. We classify the SVPLA₂s in four groups, depending on the strength of their binding.</p> <p>Molecular electrostatic potentials calculated at the surface of 3D homology-modeling models show a correlation with inhibition of prothrombinase activity. In addition, molecular docking simulations between SVPLA₂and FXa guided by the experimental data identify the potential FXa binding site on the SVPLA₂s. This site is composed of the following regions: helices A and B, the Ca²⁺loop, the helix C-β-wing loop, and the C-terminal fragment. Some of the SVPLA₂binding site residues belong also to the interfacial binding site (IBS). The interface in FXa involves both, the light and heavy chains.</p> <p>Conclusion</p> <p>We have experimentally identified several strong FXa-binding SVPLA₂s that disrupt the function of the coagulation cascade by interacting with FXa by the non-catalytic PL-independent mechanism. By theoretical methods we mapped the interaction sites on both, the SVPLA₂s and FXa. Our findings may lead to the design of novel, non-competitive FXa inhibitors.</p

PHARAO Laser Source Flight Model: Design and Performances

In this paper, we describe the design and the main performances of the PHARAO laser source flight model. PHARAO is a laser cooled cesium clock specially designed for operation in space and the laser source is one of the main sub-systems. The flight model presented in this work is the first remote-controlled laser system designed for spaceborne cold atom manipulation. The main challenges arise from mechanical compatibility with space constraints, which impose a high level of compactness, a low electric power consumption, a wide range of operating temperature and a vacuum environment. We describe the main functions of the laser source and give an overview of the main technologies developed for this instrument. We present some results of the qualification process. The characteristics of the laser source flight model, and their impact on the clock performances, have been verified in operational conditions.Comment: Accepted for publication in Review of Scientific Instrument