93 research outputs found
The Skyrme energy functional and low lying 2+ states in Sn, Cd and Te isotopes
We study the predictive power of Skyrme forces with respect to low lying
quadrupole spectra along the chains of Sn, Cd, and Te isotopes. Excitation
energies and B(E2) values for the lowest quadrupole states are computed from a
collective Schroedinger equation which as deduced through collective path
generated by constraint Skyrme-Hartree-Fock (SHF) plus self-consistent cranking
for the dynamical response. We compare the results from four different Skyrme
forces, all treated with two different pairing forces (volume versus
density-dependent pairing). The region around the neutron shell closure N=82 is
very sensitive to changes in the Skyrme while the mid-shell isotopes in the
region N<82 depend mainly on the adjustment of pairing. The neutron rich
isotopes are most sensitive and depend on both aspects
Hydroxyl radicals in the tropical troposphere over the Suriname rainforest: airborne measurements
Direct measurements of OH and HO<sub>2</sub> over a tropical rainforest were made for the first time during the GABRIEL campaign in October 2005, deploying the custom-built HORUS instrument (HydrOxyl Radical measurement Unit based on fluorescence Spectroscopy), adapted to fly in a Learjet wingpod. Biogenic hydrocarbon emissions were expected to strongly reduce the OH and HO<sub>2</sub> mixing ratios as the air is transported from the ocean over the forest. However, surprisingly high mixing ratios of both OH and HO<sub>2</sub> were encountered in the boundary layer over the rainforest. <br><br> The HORUS instrumentation and calibration methods are described in detail and the measurement results obtained are discussed. The extensive dataset collected during GABRIEL, including measurements of many other trace gases and photolysis frequencies, has been used to quantify the main sources and sinks of OH. Comparison of these measurement-derived formation and loss rates of OH indicates strong previously overlooked recycling of OH in the boundary layer over the tropical rainforest, occurring in chorus with isoprene emission
Properties of odd nuclei and the impact of time-odd mean fields: A systematic Skyrme-Hartree-Fock analysis
We present a systematic analysis of the description of odd nuclei by the
Skyrme-Hartree-Fock approach augmented with pairing in BCS approximation and
blocking of the odd nucleon. Current and spin densities in the Skyrme
functional produce time-odd mean fields (TOMF) for odd nuclei. Their effect on
basic properties (binding energies, odd-even staggering, separation energies
and spectra) is investigated for the three Skyrme parameterizations SkI3, SLy6,
and SV-bas. About 1300 spherical and axially-deformed odd nuclei with 16 < Z <
92 are considered. The calculations demonstrate that the TOMF effect is
generally small, although not fully negligible. The influence of the Skyrme
parameterization and the consistency of the calculations are much more
important. With a proper choice of the parameterization, a good description of
binding energies and their differences is obtained, comparable to that for even
nuclei. The description of low-energy excitation spectra of odd nuclei is of
varying quality depending on the nucleus
Hydroxyl radicals in the tropical troposphere over the Suriname rainforest: airborne measurements
Direct measurements of OH and HO<sub>2</sub> over a tropical rainforest were made for the first time during the GABRIEL campaign in October 2005, deploying the custom-built HORUS instrument (HydrOxyl Radical measurement Unit based on fluorescence Spectroscopy), adapted to fly in a Learjet wingpod. Biogenic hydrocarbon emissions were expected to strongly reduce the OH and HO<sub>2</sub> mixing ratios as the air is transported from the ocean over the forest. However, surprisingly high mixing ratios of both OH and HO<sub>2</sub> were encountered in the boundary layer over the rainforest. <br><br> The HORUS instrumentation and calibration methods are described in detail and the measurement results obtained are discussed. The extensive dataset collected during GABRIEL, including measurements of many other trace gases and photolysis frequencies, has been used to quantify the main sources and sinks of OH. Comparison of these measurement-derived formation and loss rates of OH indicates strong previously overlooked recycling of OH in the boundary layer over the tropical rainforest, occurring in chorus with isoprene emission
Experimental study of pedestrian flow through a bottleneck
In this work the results of a bottleneck experiment with pedestrians are
presented in the form of total times, fluxes, specific fluxes, and time gaps. A
main aim was to find the dependence of these values from the bottleneck width.
The results show a linear decline of the specific flux with increasing width as
long as only one person at a time can pass, and a constant value for larger
bottleneck widths. Differences between small (one person at a time) and wide
bottlenecks (two persons at a time) were also found in the distribution of time
gaps.Comment: accepted for publication in J. Stat. Mec
Systematics of collective correlation energies from self-consistent mean-field calculations
The collective ground-state correlations stemming from low-lying quadrupole
excitations are computed microscopically. To that end, the self-consistent
mean-field model is employed on the basis of the Skyrme-Hartre-Fock (SHF)
functional augmented by BCS pairing. The microscopic-macroscopic mapping is
achieved by quadrupole-constrained mean-field calculations which are processed
further in the generator-coordinate method (GCM) at the level of the Gaussian
overlap approximation (GOA).
We study the correlation effects on energy, charge radii, and surface
thickness for a great variety of semi-magic nuclei. A key issue is to work out
the influence of variations of the SHF functional. We find that collective
ground-state correlations (GSC) are robust under change of nuclear bulk
properties (e.g., effective mass, symmetry energy) or of spin-orbit coupling.
Some dependence on the pairing strength is observed. This, however, does not
change the general conclusion that collective GSC obey a general pattern and
that their magnitudes are rather independent of the actual SHF parameters.Comment: 13 pages, 13 figure
A stabilized pairing functional
We propose a modified pairing functional for nuclear structure calculations
which avoids the abrupt phase transition between pairing and non-pairing
states. The intended application is the description of nuclear collective
motion where the smoothing of the transition is compulsory to remove
singularities. The stabilized pairing functional allows a thoroughly
variational formulation, unlike the Lipkin-Nogami (LN) scheme which is often
used for the purpose of smoothing. First applications to nuclear ground states
and collective excitations prove the reliability and efficiency of the proposed
stabilized pairing.Comment: 6 pages, 5 figure
Electron shuttle-mediated microbial Fe(III) reduction under alkaline conditions
Purpose: Extracellular Fe(III) reduction plays an important role in a variety of biogeochemical processes. Several mechanisms for microbial Fe(III) reduction in pH-neutral environments have been proposed, but pathways of microbial Fe(III) reduction within alkaline conditions have not been clearly identified. Alkaline soils are vastly distributed; thus, a better understanding of microbial Fe(III) reduction under alkaline conditions is of significance. The purpose of this study is to explore the dominant mechanism of bacterial iron reduction in alkaline environments. Materials and methods: We used antraquinone-2,6-disulfonate (AQDS) as a representative of quinone moities of humic substances and elemental sulfur and sulfate as sulfur species to investigate the potential role of humic substances and sulfur species in mediating microbial Fe(III) reduction in alkaline environments. We carried out thermodynamic calculations to predict the ability of bacteria to reduce Fe(III) (oxyhydr)oxides under alkaline conditions and the ability of AQDS and sulfur species to serve as electron acceptors for microbial anaerobic respiration in an assumed alkaline soil environments. A series of incubation experiments with two model dissimilatory metal reducing bacteria, Shewanella oneidensis MR-1 and Geobacter sulfurreducens PCA as well as mixed bacteria enriched from a soil were performed to confirm the contribution of AQDS and sulfur species to Fe(III) reduction under alkaline conditions. Results and discussion: Based on thermodynamic calculations, we predicted that, under alkaline conditions, the enzymatic reduction of Fe(III) (oxyhydr)oxides would be thermodynamically feasible but very weak. In our incubation experiments, the reduction of ferrihydrite by anaerobic cultures of Shewanella oneidensis MR-1, Geobacter sulfurreducens PCA or microbes enriched from a soil was significantly increased in the presence of S0 or AQDS. Notably, AQDS contributed more to promoting Fe(III) reduction as a soluble electron shuttle than S0 did under the alkaline conditions probably because of different mechanisms of microbial utilization of AQDS and S0. Conclusions: These results suggest that microbial reduction of Fe(III) (oxyhydr)oxides under alkaline conditions may proceed via a pathway mediated by electron shuttles such as AQDS and S0. Considering the high ability of electron shuttling and vast distribution of humic substances, we suggest that humic substance-mediated Fe(III) reduction may potentially be the dominant mechanism for Fe(III) reduction in alkaline environments
Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project
Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project
The dissociation of molecules, even the most simple hydrogen molecule, cannot be described accurately within density functional theory because none of the currently available functionals accounts for strong on-site correlation. This problem led to a discussion of properties that the local Kohn-Sham potential has to satisfy in order to correctly describe strongly correlated systems. We derive an analytic expression for the nontrivial form of the Kohn-Sham potential in between the two fragments for the dissociation of a single bond. We show that the numerical calculations for a one-dimensional two-electron model system indeed approach and reach this limit. It is shown that the functional form of the potential is universal, i.e., independent of the details of the two fragments.We acknowledge funding by the Spanish MEC (Grant No. FIS2007-65702-C02-01), “Grupos Consolidados UPV/EHU del Gobierno Vasco” (Grant No. IT-319-07), and the European Community through e-I3 ETSF project (Grant Agreement No. 211956).Peer reviewe
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