506 research outputs found
Trajectory-dependent energy loss for swift He atoms axially scattered off a silver surface
Angle- and energy-loss- resolved distributions of helium atoms grazingly
scattered from a Ag(110) surface along low indexed crystallographic directions
are investigated considering impact energies in the few keV range. Final
projectile distributions are evaluated within a semi-classical formalism that
includes dissipative effects due to electron-hole excitations through a
friction force. For mono-energetic beams impinging along the ,
and directions, the model predicts the presence of
multiple peak structures in energy-loss spectra. Such structures provide
detailed information about the trajectory-dependent energy loss. However, when
the experimental dispersion of the incident beam is taken into account, these
energy-loss peaks are completely washed out, giving rise to a smooth
energy-loss distribution, in fairly good agreement with available experimental
data
Competition between electron and phonon excitations in the scattering of nitrogen atoms and molecules off tungsten and silver surfaces
We investigate the role played by electron-hole pair and phonon excitations
in the interaction of reactive gas molecules and atoms with metal surfaces. We
present a theoretical framework that allows us to evaluate within a
full-dimensional dynamics the combined contribution of both excitation
mechanisms while the gas particle-surface interaction is described by an
ab-initio potential energy surface. The model is applied to study energy
dissipation in the scattering of N on W(110) and N on Ag(111). Our results
show that phonon excitation is the dominant energy loss channel whereas
electron-hole pair excitations represent a minor contribution. We substantiate
that, even when the energy dissipated is quantitatively significant, important
aspects of the scattering dynamics are well captured by the adiabatic
approximation.Comment: 4pages and 3 figure
Science is perception: what can our sense of smell tell us about ourselves and the world around us?
Human sensory processes are well understood: hearing, seeing, perhaps even tasting and touch—but we do not understand smell—the elusive sense. That is, for the others we know what stimuli causes what response, and why and how. These fundamental questions are not answered within the sphere of smell science; we do not know what it is about a molecule that … smells. I report, here, the status quo theories for olfaction, highlighting what we do not know, and explaining why dismissing the perception of the input as ‘too subjective’ acts as a roadblock not conducive to scientific inquiry. I outline the current and new theory that conjectures a mechanism for signal transduction based on quantum mechanical phenomena, dubbed the ‘swipe card’, which is perhaps controversial but feasible. I show that such lines of thinking may answer some questions, or at least pose the right questions. Most importantly, I draw links and comparisons as to how better understanding of how small (10’s of atoms) molecules can interact so specially with large (10 000’s of atoms) proteins in a way that is so integral to healthy living. Repercussions of this work are not just important in understanding a basic scientific tool used by us all, but often taken for granted, it is also a step closer to understanding generic mechanisms between drug and receptor, for example
Non-adiabatic effects during the dissociative adsorption of O2 at Ag(111)? A first-principles divide and conquer study
We study the gas-surface dynamics of O2 at Ag(111) with the particular
objective to unravel whether electronic non-adiabatic effects are contributing
to the experimentally established inertness of the surface with respect to
oxygen uptake. We employ a first-principles divide and conquer approach based
on an extensive density-functional theory mapping of the adiabatic potential
energy surface (PES) along the six O2 molecular degrees of freedom. Neural
networks are subsequently used to interpolate this grid data to a continuous
representation. The low computational cost with which forces are available from
this PES representation allows then for a sufficiently large number of
molecular dynamics trajectories to quantitatively determine the very low
initial dissociative sticking coefficient at this surface. Already these
adiabatic calculations yield dissociation probabilities close to the scattered
experimental data. Our analysis shows that this low reactivity is governed by
large energy barriers in excess of 1.1 eV very close to the surface.
Unfortunately, these adiabatic PES characteristics render the dissociative
sticking a rather insensitive quantity with respect to a potential spin or
charge non-adiabaticity in the O2-Ag(111) interaction. We correspondingly
attribute the remaining deviations between the computed and measured
dissociation probabilities primarily to unresolved experimental issues with
respect to surface imperfections.Comment: 18 pages including 6 figure
Aportaciones al conocimiento de la flora muscinal del Pirineo Occidental
In this paper we give citations of 122 taxa of mosses, which have been collected in 31 sites in the Western Pyrenees, in Navarra (Northern Spain). 9 of them are new records to the moss flora of Navarra and 2 are new records both for Navarra and for all the Pyrenees. Some of the more noticeable novelties are Dicranum crassifolium Sérgio, Ochyra & Séneca, Orthotrichum acuminatum H. Phillib. and Orthotrichum shawii Wilson
Electronic stopping power in gold: the role of d electrons and the H/He anomaly.
The electronic stopping power of H and He moving through gold is obtained to high accuracy using time-evolving density-functional theory, thereby bringing usual first principles accuracies into this kind of strongly coupled, continuum nonadiabatic processes in condensed matter. The two key unexplained features of what observed experimentally have been reproduced and understood: (i) The nonlinear behavior of stopping power versus velocity is a gradual crossover as excitations tail into the d-electron spectrum; and (ii) the low-velocity H/He anomaly (the relative stopping powers are contrary to established theory) is explained by the substantial involvement of the d electrons in the screening of the projectile even at the lowest velocities where the energy loss is generated by s-like electron-hole pair formation only
One-hundred aortic valve replacements in octogenarians: Outcomes and risk factors for early mortality
Background and aim of the study: Today, ageing of the western population is causing aortic valve surgery to be performed in elderly patients with increasing frequency. The study aim was to evaluate surgical outcome in octogenarian patients undergoing aortic valve replacement (AVR). Methods: A total of 100 patients (mean age 82.1 +/- 2.7 years; range: 80-95 years) who underwent AVR over a three-year period was reviewed. Concomitant coronary artery bypass grafting was performed in 34% of cases, and a bioprosthesis was implanted in 80%. The mean logistic EuroSCORE was 13.3%. Results: Operative mortality was 8.0%. In multivariate analysis, a logistic EuroSCORE >= 13.5% (p = 0.02), cross-clamp time >= 75 min (p = 0.02) and postoperative acute renal failure were predictors for in-hospital mortality. Follow up was 100% complete; the mean follow up period was 10.6 months. At one year after surgery, the actuarial survival rate of those patients who survived surgery was 86.1%. Postoperative dyspnea at one month (p = 0.004) was the only predictor of short-term mortality. Conclusion: Age in itself should not contraindicate surgery, and healthcare systems should be prepared to accommodate elderly patients who may require special resources
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