Isomorphic classical molecular dynamics model for an excess electron in a supercritical fluid

Ring polymer molecular dynamics (RPMD) is used to directly simulate the dynamics of an excess electron in a supercritical fluid over a broad range of densities. The accuracy of the RPMD model is tested against numerically exact path integral statistics through the use of analytical continuation techniques. At low fluid densities, the RPMD model substantially underestimates the contribution of delocalized states to the dynamics of the excess electron. However, with increasing solvent density, the RPMD model improves, nearly satisfying analytical continuation constraints at densities approaching those of typical liquids. In the high density regime, quantum dispersion substantially decreases the self-diffusion of the solvated electron. In this regime where the dynamics of the electron is strongly coupled to the dynamics of the atoms in the fluid, trajectories that can reveal diffusive motion of the electron are long in comparison to $\beta\hbar$.Comment: 24 pages, 4 figure

Fermion-Boson Interactions and Quantum Algebras

Quantum Algebras (q-algebras) are used to describe interactions between fermions and bosons. Particularly, the concept of a su_q(2) dynamical symmetry is invoked in order to reproduce the ground state properties of systems of fermions and bosons interacting via schematic forces. The structure of the proposed su_q(2) Hamiltonians, and the meaning of the corresponding deformation parameters, are discussed.Comment: 20 pages, 10 figures. Physical Review C (in press

Generation and orientation of organoxenon molecule H–Xe–CCH in the gas phase

We report on the first observation of the organoxenon HXeCCH molecule in the gas phase. This molecule has been prepared in a molecular beam experiment by 193 nm photolysis of an acetylene molecule on Xen clusters (¯n ≈ 390). Subsequently the molecule has been oriented via the pseudofirst-order Stark effect in a strong electric field of the polarized laser light combined with the weak electrostatic field in the extraction region of a time-of-flight spectrometer. The experimental evidence for the oriented molecule has been provided by measurements of its photodissociation. For comparison, photolysis of C₂H₂ on Arn clusters (¯n ≈ 280) has been measured. Here the analogous rare gas molecule HArCCH could not be generated. The interpretation of our experimental findings has been supported by ab initio calculations. In addition, the experiment together with the calculations reveals information on the photochemistry of the HXeCCH molecule. The 193 nm radiation excites the molecule predominantly into the 2¹∑⁺ state, which cannot dissociate the Xe-H bond directly, but the system evolves along the Xe-C coordinate to a conical intersection of a slightly non-linear configuration with the dissociative 1¹∏ state, which then dissociates the Xe-H bond

Antiresonances in Molecular Wires

We present analytic and numerical studies based on Landauer theory of conductance antiresonances of molecular wires. Our analytic treatment is a solution of the Lippmann-Schwinger equation for the wire that includes the effects of the non-orthogonality of the atomic orbitals on different atoms exactly. The problem of non-orthogonality is treated by solving the transport problem in a new Hilbert space which is spanned by an orthogonal basis. An expression is derived for the energies at which antiresonances should occur for a molecular wire connected to a pair of single-channel 1D leads. From this expression we identify two distinct mechanisms that give rise to antiresonances under different circumstances. The exact treatment of non-orthogonality in the theory is found to be necessary to obtain reliable results. Our numerical simulations extend this work to multichannel leads and to molecular wires connected to 3D metallic nanocontacts. They demonstrate that our analytic results also provide a good description of these more complicated systems provided that certain well-defined conditions are met. These calculations suggest that antiresonances should be experimentally observable in the differential conductance of molecular wires of certain types.Comment: 22 pages, 5 figure

The application of ultrasonic NDT techniques in tribology

The use of ultrasonic reflection is emerging as a technique for studying tribological contacts. Ultrasonic waves can be transmitted non-destructively through machine components and their behaviour at an interface describes the characteristics of that contact. This paper is a review of the current state of understanding of the mechanisms of ultrasonic reflection at interfaces, and how this has been used to investigate the processes of dry rough surface contact and lubricated contact. The review extends to cover how ultrasound has been used to study the tribological function of certain engineering machine elements

C/EBPβ-Thr217 Phosphorylation Signaling Contributes to the Development of Lung Injury and Fibrosis in Mice

mice are refractory to Bleomycin-induced lung fibrosis the molecular mechanisms remain unknown. Here we show that blocking the ribosomal S-6 kinase (RSK) phosphorylation of the CCAAT/Enhancer Binding Protein (C/EBP)-β on Thr217 (a RSK phosphoacceptor) with either a single point mutation (Ala217), dominant negative transgene or a blocking peptide containing the mutated phosphoacceptor ameliorates the progression of lung injury and fibrosis induced by Bleomycin in mice. mice with a cell permeant, C/EBPβ peptide that inhibits phosphorylation of C/EBPβ on Thr217 (40 µg instilled intracheally on day-2 and day-6 after the single Bleomycin dose) also blocked the progression of lung injury and fibrosis induced by Bleomycin. Phosphorylation of human C/EBPβ on Thr266 (human homologue phosphoacceptor) was induced in collagen-activated human lung fibroblasts in culture as well as in activated lung fibroblasts in situ in lungs of patients with severe lung fibrosis but not in control lungs, suggesting that this signaling pathway may be also relevant in human lung injury and fibrosis.These data suggest that the RSK-C/EBPβ phosphorylation pathway may contribute to the development of lung injury and fibrosis

Four-particle condensate in strongly coupled fermion systems

Four-particle correlations in fermion systems at finite temperatures are investigated with special attention to the formation of a condensate. Instead of the instability of the normal state with respect to the onset of pairing described by the Gorkov equation, a new equation is obtained which describes the onset of quartetting. Within a model calculation for symmetric nuclear matter, we find that below a critical density, the four-particle condensation (alpha-like quartetting) is favored over deuteron condensation (triplet pairing). This pairing-quartetting competition is expected to be a general feature of interacting fermion systems, such as the excition-biexciton system in excited semiconductors. Possible experimental consequences are pointed out.Comment: LaTeX, 11 pages, 2 figures, uses psfig.sty (included), to be published in Phys. Rev. Lett., tentatively scheduled for 13 April 1998 (Volume 80, Number 15

Towards a developmental state? Provincial economic policy in South Africa

This paper explores the meaning of the developmental state for spatial economic policy in South Africa. Two main questions are addressed: do provincial governments have a role to play in promoting economic prosperity, and to what extent do current provincial policies possess the attributes of a developmental state? These attributes are defined as the ability to plan longer term, to focus key partners on a common agenda, and to mobilise state resources to build productive capabilities. The paper argues that the developmental state must harness the power of government at every level to ensure that each part of the country develops to its potential. However, current provincial capacity is uneven, and weakest where support is needed most. Many provinces seem to have partial strategies and lack the wherewithal for sustained implementation. Coordination across government appears to be poor. The paper concludes by suggesting ways provincial policies could be strengthened

Ultra-low energy scattering of a He atom off a He dimer

We present a new, mathematically rigorous, method suitable for bound state and scattering processes calculations for various three atomic or molecular systems where the underlying forces are of a hard-core nature. We employed this method to calculate the binding energies and the ultra-low energy scattering phase shifts below as well as above the break-up threshold for the three He-atom system. The method is proved to be highly successful and suitable for solving the three-body bound state and scattering problem in configuration space and thus it paves the way to study various three-atomic systems, and to calculate important quantities such as the cross-sections, recombination rates etc.Comment: LaTeX, RevTeX and amssymb styles, 7 pages (25 Kb), 3 table