9,984 research outputs found
Ab-initio calculation of the effect of stress on the chemical activity of graphene
Graphene layers are stable, hard, and relatively inert. We study how tensile
stress affects and bonds and the resulting change in the
chemical activity. Stress affects more strongly bonds that can become
chemically active and bind to adsorbed species more strongly. Upon stretch,
single C bonds are activated in a geometry mixing and ; an
intermediate state between and bonding. We use ab-initio
density functional theory to study the adsorption of hydrogen on large clusters
and 2D periodic models for graphene. The influence of the exchange-correlation
functional on the adsorption energy is discussed
Effects of fluid inertia and turbulence on force coefficients for squeeze film dampers
The effects of fluid inertia and turbulence on the force coefficients of squeeze film dampers are investigated analytically. Both the convective and the temporal terms are included in the analysis of inertia effects. The analysis of turbulence is based on friction coefficients currently found in the literature for Poiseuille flow. The effect of fluid inertia on the magnitude of the radial direct inertia coefficient (i.e., to produce an apparent added mass at small eccentricity ratios, due to the temporal terms) is found to be completely reversed at large eccentricity ratios. The reversal is due entirely to the inclusion of the convective inertia terms in the analysis. Turbulence is found to produce a large effect on the direct damping coefficient at high eccentricity ratios. For the long or sealed squeeze film damper at high eccentricity ratios, the damping prediction with turbulence included is an order of magnitude higher than the laminar solution
Trapping of electrons near chemisorbed hydrogen on graphene
Chemical adsorption of atomic hydrogen on a negatively charged single layer
graphene sheet has been analyzed with ab-initio Density Functional Theory
calculations. We have simulated both finite clusters and infinite periodic
systems to investigate the effect of different ingredients of the theory, e.g.
exchange and correlation potentials, basis sets, etc. Hydrogen's electron
affinity dominates the energetic balance in the charged systems and the extra
electron is predominantly attracted to a region nearby the chemisorbed atom.
The main consequences are: (i) the cancellation of the unpaired spin resulting
in a singlet ground-state, and (ii) a stronger interaction between hydrogen and
the graphene sheet.Comment: 11 pages, 8 figures, to be published in PR
Crystal structure and electronic states of tripotassium picene
The crystal structure of potassium doped picene with an exact stoichiometry
(K3C22H14, K3picene from here onwards) has been theoretically determined within
Density Functional Theory allowing complete variational freedom of the crystal
structure parameters and the molecular atomic positions. A modified herringbone
lattice is obtained in which potassium atoms are intercalated between two
paired picene molecules displaying the two possible orientations in the
crystal.Along the c-axis, organic molecules alternate with chains formed by
three potassium atoms. The electronic structureof the doped material resembles
pristine picene, except that now the bottom of the conduction band is occupied
by six electrons coming from the ionized K atoms (six per unit cell).
Wavefunctions remain based mainly on picene molecular orbitals getting their
dispersion from intralayer edge to face CH/pi bonding, while eigenenergies have
been modified by the change in the electrostatic potential. The small
dispersion along the c-axis is assigned to small H-H overlap. From the
calculated electronic density of states we expect metallic behavior for
potassium doped picene.Comment: Published version: 8 twocolumn pages, 7 color figures, 2 structural
.cif files include
Thermodynamic properties of Pb determined from pressure-dependent critical-field measurements
We have carried out extensive low-temperature (1.5 to 10 K) measurements of
the critical field, , for the element Pb up to a pressure of GPa.
From this data the electronic entropy, specific heat, thermal expansion
coefficient and compressibility is calculated as a function of temperature,
pressure and magnetic field. The zero-field data is consistent with direct
thermodynamic measurements and the -dependence of and specific heat
coefficient, allows the determination of the -dependence of
the pairing interaction.Comment: 5 pages, 6 figures, in press Phys. Rev.
Diffusion of Hydrogen in Pd Assisted by Inelastic Ballistic Hot Electrons
Sykes {\it et al.} [Proc. Natl. Acad. Sci. {\bf 102}, 17907 (2005)] have
reported how electrons injected from a scanning tunneling microscope modify the
diffusion rates of H buried beneath Pd(111). A key point in that experiment is
the symmetry between positive and negative voltages for H extraction, which is
difficult to explain in view of the large asymmetry in Pd between the electron
and hole densities of states. Combining concepts from the theory of ballistic
electron microscopy and electron-phonon scattering we show that H diffusion is
driven by the -band electrons only, which explains the observed symmetry.Comment: 5 pages and 4 figure
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First CRDS-measurements of water vapour continuum in the 940nm absorption band
Measurements of near-infrared water vapour continuum using continuous wave cavity ring down spectroscopy (cw-
CRDS) have been performed at around 10611.6 and 10685:2 cm1. The continuum absorption coefficients for N2-
broadening have been determined for two temperatures and wavenumbers.
These results represent the first near-IR continuum laboratory data determined within the complex spectral environment in the 940nm water vapour band and are in reasonable agreement with simulations using the semiempirical CKD formulation
Hot electron transport in Ballistic Electron Emission Spectroscopy: band structure effects and k-space currents
Using a Green's function approach, we investigate band structure effects in
the BEEM current distribution in reciprocal space. In the elastic limit, this
formalism provides a 'parameter free' solution to the BEEM problem. At low
temperatures, and for thin metallic layers, the elastic approximation is enough
to explain the experimental I(V) curves at low voltages. At higher voltages
inelastic effects are approximately taken into account by introducing an
effective RPA-electron lifetime, much in similarity with LEED theory. For thick
films, however, additional damping mechanisms are required to obtain agreement
with experiment.Comment: 4 pages, 3 postscript figures, revte
Patterson Function from Low-Energy Electron Diffraction Measured Intensities and Structural Discrimination
Surface Patterson Functions have been derived by direct inversion of
experimental Low-Energy Electron Diffraction I-V spectra measured at multiple
incident angles. The direct inversion is computationally simple and can be used
to discriminate between different structural models. 1x1 YSi_2 epitaxial layers
grown on Si(111) have been used to illustrate the analysis. We introduce a
suitable R-factor for the Patterson Function to make the structural
discrimination as objective as possible. From six competing models needed to
complete the geometrical search, four could easily be discarded, achieving a
very significant and useful reduction in the parameter space to be explored by
standard dynamical LEED methods. The amount and quality of data needed for this
analysis is discussed.Comment: 5 pages, 4 figure
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Patients with ALS show highly correlated progression rates in left and right limb muscles.
ObjectiveAmyotrophic lateral sclerosis (ALS) progresses at different rates between patients, making clinical trial design difficult and dependent on large cohorts of patients. Currently, there are few data showing whether the left and right limbs progress at the same or different rates. This study addresses rates of decline in specific muscle groups of patients with ALS and assesses whether there is a relationship between left and right muscles in the same patient, regardless of overall progression.MethodsA large cohort of patients was used to assess decline in muscle strength in right and left limbs over time using 2 different methods: The Tufts Quantitative Neuromuscular Exam and Accurate Test of Limb Isometric Strength protocol. Then advanced linear regression statistical methods were applied to assess progression rates in each limb.ResultsThis report shows that linearized progression models can predict general slopes of decline with good accuracy. Critically, the data demonstrate that while overall decline is variable, there is a high degree of correlation between left and right muscle decline in ALS. This implies that irrespective of which muscle starts declining soonest or latest, their rates of decline following onset are more consistent.ConclusionsFirst, this study demonstrates a high degree of power when using unilateral treatment approaches to detect a slowing in disease progression in smaller groups of patients, thus allowing for paired statistical tests. These findings will be useful in transplantation trials that use muscle decline to track disease progression in ALS. Second, these findings discuss methods, such as tactical selection of muscle groups, which can improve the power efficiency of all ALS clinical trials
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