480,762 research outputs found
The shortcomings of semi-local and hybrid functionals: what we can learn from surface science studies
A study of the adsorption of CO on late 4d and transition metal (111)
surfaces (Ru, Rh, Pd, Ag, Os, Ir, and Pt) considering atop and hollow site
adsorption is presented. The applied functionals include the gradient corrected
PBE and BLYP functional, and the corresponding hybrid Hartree-Fock density
functionals HSE and B3LYP. We find that PBE based hybrid functionals
(specifically HSE) yield, with the exception of Pt, the correct site order on
all considered metals, but they also considerably overestimate the adsorption
energies compared to experiment. On the other hand, the semi-local BLYP
functional and the corresponding hybrid functional B3LYP yield very
satisfactory adsorption energies and the correct adsorption site for all
surfaces. We are thus faced with a Procrustean problem: the B3LYP and BLYP
functionals seem to be the overall best choice for describing adsorption on
metal surfaces, but they simultaneously fail to account well for the properties
of the metal, vastly overestimating the equilibrium volume and underestimating
the atomization energies. Setting out from these observations, general
conclusions are drawn on the relative merits and drawbacks of various
semi-local and hybrid functionals. The discussion includes a revised version of
the PBE functional specifically optimized for bulk properties and surface
energies (PBEsol), a revised version of the PBE functional specifically
optimized to predict accurate adsorption energies (rPBE), as well as the
aforementioned BLYP functional. We conclude that no semi-local functional is
capable to describe all aspects properly, and including non-local exchange also
only improves some, but worsens other properties.Comment: 12 pages, 6 figures; to be published in New Journal of Physic
The role of social interaction in farmers' climate adaptation choice
Adaptation to climate change might not always occur, with potentially\ud
catastrophic results. Success depends on coordinated actions at both\ud
governmental and individual levels (public and private adaptation). Even for a “wet” country like the Netherlands, climate change projections show that the frequency and severity of droughts are likely to increase. Freshwater is an important factor for agricultural production. A deficit causes damage to crop production and consequently to a loss of income. Adaptation is the key to decrease farmers’ vulnerability at the micro level and the sector’s vulnerability at the macro level. Individual adaptation decision-making is determined by the behavior of economic agents and social interaction among them. This can be best studied with agentbased modelling. Given the uncertainty about future weather conditions and the costs and effectiveness of adaptation strategies, a farmer in the model uses a cognitive process (or heuristic) to make adaptation decisions. In this process, he can rely on his experiences and on information from interactions within his social network. Interaction leads to the spread of information and knowledge that causes learning. Learning changes the conditions for individual adaptation decisionmaking. All these interactions cause emergent phenomena: the diffusion of adaptation strategies and a change of drought vulnerability of the agricultural sector. In this paper, we present a conceptual model and the first implementation of an agent-based model. The aim is to study the role of interaction in a farmer’s social network on adaptation decisions and on the diffusion of adaptation strategies\ud
and vulnerability of the agricultural sector. Micro-level survey data will be used to parameterize agents’ behavioral and interaction rules at a later stage. This knowledge is necessary for the successful design of public adaptation strategies, since governmental adaptation actions need to be fine-tuned to private adaptation behavior
Dense and warm molecular gas in the envelopes and outflows of southern low-mass protostars
Observations of dense molecular gas lie at the basis of our understanding of
the density and temperature structure of protostellar envelopes and molecular
outflows. We aim to characterize the properties of the protostellar envelope,
molecular outflow and surrounding cloud, through observations of high
excitation molecular lines within a sample of 16 southern sources presumed to
be embedded YSOs. Observations of submillimeter lines of CO, HCO+ and their
isotopologues, both single spectra and small maps were taken with the FLASH and
APEX-2a instruments mounted on APEX to trace the gas around the sources. The
HARP-B instrument on the JCMT was used to map IRAS 15398-3359 in these lines.
HCO+ mapping probes the presence of dense centrally condensed gas, a
characteristic of protostellar envelopes. The rare isotopologues C18O and
H13CO+ are also included to determine the optical depth, column density, and
source velocity. The combination of multiple CO transitions, such as 3-2, 4-3
and 7-6, allows to constrain outflow properties, in particular the temperature.
Archival submillimeter continuum data are used to determine envelope masses.
Eleven of the sixteen sources have associated warm and/or dense quiescent as
characteristic of protostellar envelopes, or an associated outflow. Using the
strength and degree of concentration of the HCO+ 4-3 and CO 4-3 lines as a
diagnostic, five sources classified as Class I based on their spectral energy
distributions are found not to be embedded YSOs. The C18O 3-2 lines show that
for none of the sources, foreground cloud layers are present. Strong molecular
outflows are found around six sources, .. (continued in paper)Comment: Accepted by A&A, 13 figure
Cold trapped atoms detected with evanescent waves
We demonstrate the in situ detection of cold 87 Rb atoms near a dielectric
surface using the absorption of a weak, resonant evanescent wave. We have used
this technique in time of flight experiments determining the density of atoms
falling on the surface. A quantitative understanding of the measured curve was
obtained using a detailed calculation of the evanescent intensity distribution.
We have also used it to detect atoms trapped near the surface in a
standing-wave optical dipole potential. This trap was loaded by inelastic
bouncing on a strong, repulsive evanescent potential. We estimate that we trap
1.5 x 10 4 atoms at a density 100 times higher than the falling atoms.Comment: 5 pages, 3 figure
Why is a noble metal catalytically active? The role of the O-Ag interaction in the function of silver as an oxidation catalyst
Extensive density-functional theory calculations, and taking into account
temperature and pressure, affords a comprehensive picture of the behavior and
interaction of oxygen and Ag(111), and provides valuable insight into the
function of silver as an oxidation catalyst. The obtained phase-diagram reveals
the most stable species present in a given environment and thus identifies (and
excludes) possibly active oxygen species. In particular, for the conditions of
ethylene epoxidation, a thin oxide-like structure is most stable, suggesting
that such atomic O species are actuating the catalysis, in contrast to hitherto
proposed molecular-like species.Comment: 4 pages including 3 figures, Related publications can be found at
http://www.fhi-berlin.mpg.de/th/paper.htm
Pest species diversity enhances control of spider mites and whiteflies by a generalist phytoseiid predator
To test the hypothesis that pest species diversity enhances biological pest control with generalist predators, we studied the dynamics of three major pest species on greenhouse cucumber: Western flower thrips, Frankliniella occidentalis (Pergande), greenhouse whitefly, Trialeurodes vaporariorum (Westwood), and two-spotted spider mites, Tetranychus urticae Koch in combination with the predator species Amblyseius swirskii Athias-Henriot. When spider mites infested plants prior to predator release, predatory mites were not capable of controlling spider mite populations in the absence of other pest species. A laboratory experiment showed that predators were hindered by the webbing of spider mites. In a greenhouse experiment, spider mite leaf damage was lower in the presence of thrips and predators than in the presence of whiteflies and predators, but damage was lowest in the presence of thrips, whiteflies and predators. Whitefly control was also improved in the presence of thrips. The lower levels of spider mite leaf damage probably resulted from (1) a strong numerical response of the predator (up to 50 times higher densities) when a second and third pest species were present in addition to spider mites, and (2) from A. swirskii attacking mobile spider mite stages outside or near the edges of the spider mite webbing. Interactions of spider mites with thrips and whiteflies might also result in suppression of spider mites. However, when predators were released prior to spider mite infestations in the absence of other pest species, but with pollen as food for the predators, we found increased suppression of spider mites with increased numbers of predators released, confirming the role of predators in spider mite control. Thus, our study provides evidence that diversity of pest species can enhance biological control through increased predator densitie
Cosmological tensor perturbations in the Randall-Sundrum model: evolution in the near-brane limit
We discuss the evolution of cosmological tensor perturbations in the RSII
model. In Gaussian normal coordinates the wave equation is non-separable, so we
use the near-brane limit to perform the separation and study the evolution of
perturbations. Massive excitations, which may also mix, decay outside the
horizon which could lead to some novel cosmological signatures.Comment: 18 pages, 1 figur
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