Analysis of the U L3-edge X-ray absorption spectra in UO2 using molecular dynamics simulations

This work was supported by a grant from the Swiss National Supercomputing Centre (CSCS) under the project ID s444. The resource allocation within the PSI share at CSCS and on the PSI compute cluster Merlin4 is also acknowledged. D. B. is grateful for a fellowship within the Sciex-NMS programme. A. K. was supported by Latvian Science Council Grant no. 187/2012.Uranium L3-edge X-ray absorption spectroscopy was used to study the atomic structure of uranium dioxide (UO2). The extended X-ray absorption fine structure (EXAFS) was interpreted within the ab initio multiple-scattering approach combined with classical molecular dynamics to account for thermal disorder effects. Nine force-field models were validated, and the role of multiple-scattering contributions was evaluated.Swiss National Supercomputing Centre project ID s444; Latvian Science Council grant no. 187/2012; Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART

Analysis of the U L3-edge X-ray absorption spectra in UO2 using molecular dynamics simulations

This work was supported by a grant from the Swiss National Supercomputing Centre (CSCS) under the project ID s444. The resource allocation within the PSI share at CSCS and on the PSI compute cluster Merlin4 is also acknowledged. D. B. is grateful for a fellowship within the Sciex-NMS programme. A. K. was supported by Latvian Science Council Grant no. 187/2012.Uranium L3-edge X-ray absorption spectroscopy was used to study the atomic structure of uranium dioxide (UO2). The extended X-ray absorption fine structure (EXAFS) was interpreted within the ab initio multiple-scattering approach combined with classical molecular dynamics to account for thermal disorder effects. Nine force-field models were validated, and the role of multiple-scattering contributions was evaluated.Swiss National Supercomputing Centre project ID s444; Latvian Science Council grant no. 187/2012; Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART

Directed transport born from chaos in asymmetric antidot structures

It is shown that a polarized microwave radiation creates directed transport in an asymmetric antidot superlattice in a two dimensional electron gas. A numerical method is developed that allows to establish the dependence of this ratchet effect on several parameters relevant for real experimental studies. It is applied to the concrete case of a semidisk Galton board where the electron dynamics is chaotic in the absence of microwave driving. The obtained results show that high currents can be reached at a relatively low microwave power. This effect opens new possibilities for microwave control of transport in asymmetric superlattices.Comment: 8 pages, 10 figure

Vortex stabilization in a small rotating asymmetric Bose-Einstein condensate

We use a variational method to investigate the ground-state phase diagram of a small, asymmetric Bose-Einstein condensate with respect to the dimensionless interparticle interaction strength $\gamma$ and the applied external rotation speed $\Omega$. For a given $\gamma$, the transition lines between no-vortex and vortex states are shifted toward higher $\Omega$ relative to those for the symmetric case. We also find a re-entrant behavior, where the number of vortex cores can decrease for large $\Omega$. In addition, stabilizing a vortex in a rotating asymmetric trap requires a minimum interaction strength. For a given asymmetry, the evolution of the variational parameters with increasing $\Omega$ shows two different types of transitions (sharp or continuous), depending on the strength of the interaction. We also investigate transitions to states with higher vorticity; the corresponding angular momentum increases continuously as a function of $\Omega$

Living in a box: Understanding acoustic parameters in the NICU environment

BackgroundIn the last years, a significant body of scientific literature was dedicated to the noisy environment preterm-born infants experience during their admission to Neonatal Intensive Care Units (NICUs). Nonetheless, specific data on sound characteristics within and outside the incubator are missing. Therefore, this study aimed to shed light on noise level and sound characteristics within the incubator, considering the following domain: environmental noise, incubator handling, and respiratory support.MethodsThe study was performed at the Pediatric Simulation Center at the Medical University of Vienna. Evaluation of noise levels inside and outside the incubator was performed using current signal analysis libraries and toolboxes, and differences between dBA and dBSPL values for the same acoustic noises were investigated. Noise level results were furthermore classed within previously reported sound levels derived from a literature survey. In addition, sound characteristics were evaluated by means of more than 70 temporal, spectral, and modulatory timbre features.ResultsOur results show high noise levels related to various real-life situations within the NICU environment. Differences have been observed between A weighted (dBA) and unweighted (dBSPL) values for the same acoustic stimulus. Sonically, the incubator showed a dampening effect on sounds (less high frequency components, less brightness/sharpness, less roughness, and noisiness). However, a strong tonal booming component was noticeable, caused by the resonance inside the incubator cavity. Measurements and a numerical model identified a resonance of the incubator at 97 Hz and a reinforcement of the sound components in this range of up to 28 dB.ConclusionSound characteristics, the strong low-frequency incubator resonance, and levels in dBSPL should be at the forefront of both the development and promotion of incubators when helping to preserve the hearing of premature infants

Nuclear material investigations by advanced analytical techniques

Advanced analytical techniques have been used to characterize nuclear materials at the Paul Scherrer Institute during the last decade. The analysed materials ranged from reactor pressure vessel (RPV) steels, Zircaloy claddings to fuel samples. The processes studied included copper cluster build up in RPV steels, corrosion, mechanical and irradiation damage behaviour of PWR and BWR cladding materials as well as fuel defect development. The used advanced techniques included muon spin resonance spectroscopy for zirconium alloy defect characterization while fuel element materials were analysed by techniques derived from neutron and X-ray scattering and absorption spectroscopy

The configuration of the Cu2+ binding region in full-length human prion protein

The cellular prion protein (PrPC) is a Cu2+ binding protein connected to the outer cell membrane. The mol. features of the Cu2+ binding sites have been investigated and characterized by spectroscopic expts. on PrPC-derived peptides and the recombinant human full-length PrPC (hPrP-[23-231]). The hPrP-[23-231] was loaded with 63Cu under slightly acidic (pH 6.0) or neutral conditions. The PrPC/Cu2+-complexes were investigated by extended X-ray absorption fine structure (EXAFS), ESR (EPR), and electron nuclear double resonance (ENDOR). For comparison, peptides from the copper-binding octarepeat domain were investigated in different environments. Mol. mechanics computations were used to select sterically possible peptide/Cu2+ structures. The simulated EPR, ENDOR, and EXAFS spectra of these structures were compared with our exptl. data. For a stoichiometry of two octarepeats per copper the resulting model has a square planar four nitrogen Cu2+ coordination. Two nitrogens belong to imidazole rings of histidine residues. Further ligands are two deprotonated backbone amide nitrogens of the adjacent glycine residues and an axial oxygen of a water mol. The authors' complex model differs significantly from those previously obtained for shorter peptides. Sequence context, buffer conditions and stoichiometry of copper show marked influence on the configuration of copper binding to PrPC