151 research outputs found
Effective calculation of LEED intensities using symmetry-adapted functions
The calculation of LEED intensities in a spherical-wave representation can be substantially simplified by symmetry relations. The wave field around each atom is expanded in symmetry-adapted functions where the local point symmetry of the atomic site applies. For overlayer systems with more than one atom per unit cell symmetry-adapted functions can be used when the division of the crystal into monoatomic subplanes is replaced by division into subplanes containing all symmetrically equivalent atomic positions
Bias-voltage dependence of the magneto-resistance in ballistic vacuum tunneling: Theory and application to planar Co(0001) junctions
Motivated by first-principles results for jellium and by surface-barrier
shapes that are typically used in electron spectroscopies, the bias voltage in
ballistic vacuum tunneling is treated in a heuristic manner. The presented
approach leads in particular to a parameterization of the tunnel-barrier shape,
while retaining a first-principles description of the electrodes. The proposed
tunnel barriers are applied to Co(0001) planar tunnel junctions. Besides
discussing main aspects of the present scheme, we focus in particular on the
absence of the zero-bias anomaly in vacuum tunneling.Comment: 19 pages with 8 figure
Steam reforming on transition-metal carbides from density-functional theory
A screening study of the steam reforming reaction (CH_4 + H_2O -> CO + 3H_2)
on early transition-metal carbides (TMC's) is performed by means of
density-functional theory calculations. The set of considered surfaces includes
the alpha-Mo_2C(100) surfaces, the low-index (111) and (100) surfaces of TiC,
VC, and delta-MoC, and the oxygenated alpha-Mo_2C(100) and TMC(111) surfaces.
It is found that carbides provide a wide spectrum of reactivities towards the
steam reforming reaction, from too reactive via suitable to too inert. The
reactivity is discussed in terms of the electronic structure of the clean
surfaces. Two surfaces, the delta-MoC(100) and the oxygen passivated
alpha-Mo_2C(100) surfaces, are identified as promising steam reforming
catalysts. These findings suggest that carbides provide a playground for
reactivity tuning, comparable to the one for pure metals.Comment: 6 pages, 4 figure
Dynamic image potential at an Al(111) surface
We evaluate the electronic self-energy Sigma(E) at an Al(111) surface using the GW space-time method. This self-energy automatically includes the image potential V-im not present in any local-density approximation for exchange and correlation. We solve the energy-dependent quasiparticle equations and calculate the effective local potential experienced by electrons in the near-surface region. The relative contribution of exchange proves to be very different for states above the Fermi level. The image-plane position for interacting electrons is closer to the surface than for the purely electrostatic effects felt by test charges, and, like its classical counterpart, is drawn inwards by the effects of atomic structure
Science and society in education
This booklet is for teachers who want to expand their
teaching approaches to include socio-scientific issues
which enrich and give meaning to core scientific principles.
It is meant to enhance young peopleâs curiosity about the
social and scientific world and raise important questions
about issues which affect their lives. We call this approach
Socio-Scientific Inquiry-Based Learning, or âSSIBLâ for
short. Chapters 1 and 2 present an introduction to the
theoretical background of SSIBL. In chapter 3, SSIBL will
be approached from a classroom perspective, providing a
simplified version of the framework and showing teaching
examples
Quantitative versus standard pupillary light reflex for early prognostication in comatose cardiac arrest patients: an international prospective multicenter double-blinded study.
To assess the ability of quantitative pupillometry [using the Neurological Pupil index (NPi)] to predict an unfavorable neurological outcome after cardiac arrest (CA).
We performed a prospective international multicenter study (10 centers) in adult comatose CA patients. Quantitative NPi and standard manual pupillary light reflex (sPLR)-blinded to clinicians and outcome assessors-were recorded in parallel from day 1 to 3 after CA. Primary study endpoint was to compare the value of NPi versus sPLR to predict 3-month Cerebral Performance Category (CPC), dichotomized as favorable (CPC 1-2: full recovery or moderate disability) versus unfavorable outcome (CPC 3-5: severe disability, vegetative state, or death).
At any time between day 1 and 3, an NPiââ€â2 (nâ=â456 patients) had a 51% (95% CI 49-53) negative predictive value and a 100% positive predictive value [PPV; 0% (0-2) false-positive rate], with a 100% (98-100) specificity and 32% (27-38) sensitivity for the prediction of unfavorable outcome. Compared with NPi, sPLR had significantly lower PPV and significantly lower specificity (pâ <â0.001 at day 1 and 2; p â=â0.06 at day 3). The combination of NPiââ€â2 with bilaterally absent somatosensory evoked potentials (SSEP; nâ=â188 patients) provided higher sensitivity [58% (49-67) vs. 48% (39-57) for SSEP alone], with comparable specificity [100% (94-100)].
Quantitative NPi had excellent ability to predict an unfavorable outcome from day 1 after CA, with no false positives, and significantly higher specificity than standard manual pupillary examination. The addition of NPi to SSEP increased sensitivity of outcome prediction, while maintaining 100% specificity
Seizures in 204 comatose children: incidence and outcome
Purpose: Seizures are common in comatose children, but may be clinically subtle or only manifest on continuous electroencephalographic monitoring (cEEG); any association with outcome remains uncertain. Methods: cEEG (one to three channels) was performed for a median 42 h (range 2â630 h) in 204 unventilated and ventilated children aged 15 years (18 neonates, 61 infants) in coma with different aetiologies. Outcome at 1 month was independently determined and dichotomized for survivors into favourable (normal or moderate neurological handicap) and unfavourable (severe handicap or vegetative state). Results: Of the 204 patients, 110 had clinical seizures (CS) before cEEG commenced. During cEEG, 74 patients (36 %, 95 % confidence interval, 95 % CI, 32â41 %) had electroencephalographic seizures (ES), the majority without clinical accompaniment (non-convulsive seizures, NCS). CS occurred before NCS in 69 of the 204 patients; 5 ventilated with NCS had no CS observed. Death (93/204; 46 %) was independently predicted by admission Paediatric Index of Mortality (PIM; adjusted odds ratio, aOR, 1.027, 95 % CI 1.012â1.042; p 3 % fast, aOR 5.43, 95 % CI 1.90â15.6; excess slow with <3 % fast, aOR 8.71, 95 % CI 2.58â29.4; low amplitude, 10th centile <9 V, aOR 3.78, 95 % CI 1.23â11.7; and burst suppression, aOR 10.68, 95 % CI 2.31â49.4) compared with normal cEEG, as well as absence of CS at any time (aOR 2.38, 95 % CI 1.18â4.81). Unfavourable outcome (29/111 survivors; 26 %) was independently predicted by the presence of ES (aOR 15.4, 95 % CI 4.7â49.7) and PIM (aOR 1.036, 95 % CI 1.013â1.059). Conclusion: Seizures are common in comatose children, and are associated with an unfavourable outcome in survivors. cEEG allows the detection of subtle CS and NCS and is a prognostic tool
International collaborative follow - up investigation of graduating high school studentsâ understandings of the nature of scientific inquiry: is progress Being made?
Understandings of the nature of scientific inquiry (NOSI), as opposed to engaging students in inquiry learning experiences, are included in science education reform documents around the world. However, little is known about what students have learned about NOSI during their pre-college school years. The purpose of this large-scale follow-up international project (i.e. 32 countries and regions, spanning six continents and including 3917 students for the high school sample) was to collect data on what exiting high school students have learned about NOSI. Additionally, the study investigated changes in 12th grade studentsâ NOSI understandings compared to seventh grade (i.e. 20 countries and regions) studentsâ understandings from a prior investigation [Lederman et al. (2019). An international collaborative investigation of beginning seventh grade studentsâ understandings of scientific inquiry: Establishing a baseline. Journal of Research in Science Teaching, 56(4), 486â515. https://doi.org/10.1002/tea.21512]. This study documents and discusses graduating high school studentsâ understandings and compares their understandings to seventh grade studentsâ understandings of the same aspects of scientific inquiry for each country. It is important to note that collecting data from each of the 130+ countries globally was not feasible. Similarly, it was not possible to collect data from every region of each country. A concerted effort was made, however, to provide a relatively representative picture of each country and the world
Investigating the Intertwinement of Knowledge, Value, and Experience of Upper Secondary Studentsâ Argumentation Concerning Socioscientific Issues
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