FZI Research Center for Information Technology

Gaussian basis sets of quadruple zeta valence quality for Rb-Rn are presented, as well as bases of split valence and triple zeta valence quality for H-Rn. The latter were obtained by (partly) modifying bases developed previously. A large set of more than 300 molecules representing (nearly) all elements-except lanthanides-in their common oxidation states was used to assess the quality of the bases all across the periodic table. Quantities investigated were atomization energies, dipole moments and structure parameters for Hartree-Fock, density functional theory and correlated methods, for which we had chosen Møller-Plesset perturbation theory as an example. Finally recommendations are given which type of basis set is used best for a certain level of theory and a desired quality of results.

We investigated propagation of light through a uniaxial photonic metamaterial composed of three-dimensional gold helices arranged on a two-dimensional square lattice. These nanostructures are fabricated via an approach based on direct laser writing into a positive-tone photoresist followed by electrochemical deposition of gold. For propagation of light along the helix axis, the structure blocks the circular polarization with the same handedness as the helices, whereas it transmits the other, for a frequency range exceeding one octave. The structure is scalable to other frequency ranges and can be used as a compact broadband circular polarizer.

A methodology is introduced for predicting the effective thermal conductivity of arbitrary particulate composites with interfacial thermal resistance in terms of an effective medium approach combined with the essential concept of Kapitza thermal contact resistance. Results of the present model are compared to existing models and available experimental results. The proposed approach rediscovers the existing theoretical results for simple limiting cases. The comparisons between the predicted and experimental results of particulate diamond reinforced ZnS matrix and cordierite matrix composites and the particulate SiC reinforced Al matrix composite show good agreement. Numerical calculations of these different sets of composites show very interesting predictions concerning the effects of the particle shape and size and the interfacial thermal resistance.

Global change will alter the supply of ecosystem services that are vital for human well-being. To investigate ecosystem service supply during the 21st century, we used a range of ecosystem models and scenarios of climate and land-use change to conduct a Europe-wide assessment. Large changes in climate and land use typically resulted in large changes in ecosystem service supply. Some of these trends may be positive (for example, increases in forest area and productivity) or offer opportunities (for example, "surplus land" for agricultural extensification and bioenergy production). However, many changes increase vulnerability as a result of a decreasing supply of ecosystem services (for example, declining soil fertility, declining water availability, increasing risk of forest fires), especially in the Mediterranean and mountain regions.

We compare the results of equilibrium and nonequilibrium methods to compute thermal conductivity. Using Sillinger-Weber silicon as a model system, we address issues related to nonlinear response, thermal equilibration, and statistical averaging. In addition, we present an analysis of finite-size effects and demonstrate how reliable results can be obtained when using nonequilibrium methods by extrapolation to an infinite system size. For the equilibrium Green-Kubo method, we show that results for the thermal conductivity are insensitive to the choice of the definition of local energy from the many-body part of the potential. Finally, we show that the results obtained by the equilibrium and nonequilibrium methods are consistent with each other and for the case of Si are in reasonable agreement with experimental results.

We have developed a method to separate metallic from semiconducting single-walled carbon nanotubes from suspension using alternating current dielectrophoresis. Our method takes advantage of the difference of the relative dielectric constants of the two species with respect to the solvent, resulting in an opposite movement of metallic and semiconducting tubes along the electric field gradient. Metallic tubes are attracted toward a microelectrode array, leaving semiconducting tubes in the solvent. Proof of the effectiveness of separation is given by a comparative Raman spectroscopy study on the dielectrophoretically deposited tubes and on a reference sample.

Low molecular weight fragmentation products of the polysaccharide of Hyaluronic acid (sHA) produced during inflammation have been shown to be potent activators of immunocompetent cells such as dendritic cells (DCs) and macrophages. Here we report that sHA induces maturation of DCs via the Toll-like receptor (TLR)-4, a receptor complex associated with innate immunity and host defense against bacterial infection. Bone marrow-derived DCs from C3H/HeJ and C57BL/10ScCr mice carrying mutant TLR-4 alleles were nonresponsive to sHA-induced phenotypic and functional maturation. Conversely, DCs from TLR-2-deficient mice were still susceptible to sHA. In accordance, addition of an anti-TLR-4 mAb to human monocyte-derived DCs blocked sHA-induced tumor necrosis factor alpha production. Western blot analysis revealed that sHA treatment resulted in distinct phosphorylation of p38/p42/44 MAP-kinases and nuclear translocation of nuclear factor (NF)-kappa B, all components of the TLR-4 signaling pathway. Blockade of this pathway by specific inhibitors completely abrogated the sHA-induced DC maturation. Finally, intravenous injection of sHA-induced DC emigration from the skin and their phenotypic and functional maturation in the spleen, again depending on the expression of TLR-4. In conclusion, this is the first report that polysaccharide degradation products of the extracellular matrix produced during inflammation might serve as an endogenous ligand for the TLR-4 complex on DCs.

Multicomponent refractory material systems can provide opportunities for specific materials for wear resistant coatings. The multitude of potential hard coating materials can be subdivided into three groups according to variations in chemical bonding character of the compounds. Many fundamental relations between the position of coating material components in the Periodic Table of the elements and the properties can be used to optimize these material selections. However, restrictions exist because of increasing hardness and strength which primarily decrease toughness and adherence. Multicomponent boride, carbide, nitride, and oxide systems are discussed in view of their potential as coating materials. Additional options for materials selection and optimization arise from the possibility of adjusting specific microstructures in the layers, especially in multilayer and multiphase coatings.

New materials of emerging technological importance are single-walled carbon nanotubes (SWCNTs). Because SWCNTs will be used in commercial products in huge amounts, their effects on human health and the environment have been addressed in several studies. Inhalation studies in vivo and submerse applications in vitro have been described with diverging results. Why some indicate a strong cytotoxicity and some do not is what we report on here. Data from A549 cells incubated with carbon nanotubes fake a strong cytotoxic effect within the MTT assay after 24 h that reaches roughly 50%, whereas the same treatment with SWCNTs, but detection with WST-1, reveals no cytotoxicity. LDH, FACS-assisted mitochondrial membrane potential determination, and Annexin-V/PI staining also reveal no cytotocicity. SWCNTs appear to interact with some tetrazolium salts such as MTT but not with others (such as WST-1, INT, XTT). This interference does not seem to affect the enzymatic reaction but lies rather in the insoluble nature of MTT-formazan. Our findings strongly suggest verifying cytotoxicity data with at least two or more independent test systems for this new class of materials (nanomaterials). Moreover, we intensely recommend standardizing nanotoxicological assays with regard to the material used: there is a clear need for reference materials. MTT-formazan crystals formed in the MTT reaction are lumped with nanotubes and offer a potential mechanism to guide bioremediation and clearance for SWCNTs from "contaminated" tissue. SWCNTs are good supporting materials for tissue growth, as attachment of focal adhesions and connections to the cytoskeleton suggest.

To study homogeneous condensation in an expanding nozzle flow, cluster beams were sampled from the core of the flow field and transferred into a vacuum chamber for further analysis. Sonic and hypersonic nozzles with throat diameters 0.015 cm ≤ d ≤ 0.15 cm were used. Source temperature was varied between 120 ≤ T0 ≤ 450° K, source pressure between 100 ≤ p0 ≤ 12 000 torr. Test gases were the rare gases (except He), N2, and CO2. The size of the clusters (=microdroplets or -crystals) and the intensity of the cluster beam was measured with a through-flow ionization detector with retarding potential system to get the mass-to-charge distribution of the cluster ions. The mean cluster size N̄ varied between 102 and 104 atoms/cluster. The mean cluster size remained almost constant with increasing T0 if p0 was increased simultaneously according to the isentropic relation p0T0γ /(1−γ)=const. Considering the various types of cluster-growth reactions one expects to get cluster beams with the same size, if p0 and T0 fall within the narrow range between the isentrope p0T0γ /(1−γ)=const and the line for equal bimolecular processes, p0T0(1.5γ −1)/(1−γ)=const. The experiments confirm this result. The same model predicts that a decrease of nozzle throat diameter d can be compensated by an increase of source pressure p0 such that p0dq=const with 0<q<1. The experimental scaling law for constant cluster size gives q=0.8 for argon and q=0.6 for CO2. Comparing different gases, the same cluster size N̄ was obtained for the rare gases if they were in corresponding states prior to expansion and if the reduced nozzle scale was the same. This confirms the model of ``corresponding jets'' which extends the thermodynamic principle of corresponding states to real gas effects in a time-dependent system like a nozzle flow, and which applies equally to condensation in slow and fast expansions, including the transition to molecular flow.

Abstract In view of the increasing interest in the possible role played by hospital and municipal wastewater systems in the selection of antibiotic-resistant bacteria, biofilms were investigated using enterococci, staphylococci, Enterobacteriaceae, and heterotrophic bacteria as indicator organisms. In addition to wastewater, biofilms were also investigated in drinking water from river bank filtrate to estimate the occurrence of resistant bacteria and their resistance genes, thus indicating possible transfer from wastewater and surface water to the drinking water distribution network. Vancomycin-resistant enterococci were characterized by antibiograms, and the vanA resistance gene was detected by molecular biology methods, including PCR. The vanA gene was found not only in wastewater biofilms but also in drinking water biofilms in the absence of enterococci, indicating possible gene transfer to autochthonous drinking water bacteria. The mecA gene encoding methicillin resistance in staphylococci was detected in hospital wastewater biofilms but not in any other compartment. Enterobacterial ampC resistance genes encoding beta-lactamase activities were amplified by PCR from wastewater, surface water and drinking water biofilms.

We investigate electronic transport through two types of conjugated molecules. Mechanically controlled break junctions are used to couple thiol end groups of single molecules to two gold electrodes. Current-voltage characteristics ( IVs) of the metal-molecule-metal system are observed. These IVs reproduce the spatial symmetry of the molecules with respect to the direction of current flow. We hereby unambiguously detect an intrinsic property of the molecule and are able to distinguish the influence of both the molecule and the contact to the metal electrodes on the transport properties of the compound system.

Abstract-125 years after Bertha Benz completed the first overland journey in automotive history, the Mercedes Benz S-Class S 500 INTELLIGENT DRIVE followed the same route from Mannheim to Pforzheim, Germany, in fully autonomous manner. The autonomous vehicle was equipped with close-to-production sensor hardware and relied solely on vision and radar sensors in combination with accurate digital maps to obtain a comprehensive understanding of complex traffic situations. The historic Bertha Benz Memorial Route is particularly challenging for autonomous driving. The course taken by the autonomous vehicle had a length of 103 km and covered rural roads, 23 small villages and major cities (e.g. downtown Mannheim and Heidelberg). The route posed a large variety of difficult traffic scenarios including intersections with and without traffic lights, roundabouts, and narrow passages with oncoming traffic. This paper gives an overview of the autonomous vehicle and presents details on vision and radar-based perception, digital road maps and video-based self-localization, as well as motion planning in complex urban scenarios.

Abstract. MIPAS, the Michelson Interferometer for Passive Atmospheric Sounding, is a mid-infrared emission spectrometer which is part of the core payload of ENVISAT. It is a limb sounder, i.e. it scans across the horizon detecting atmospheric spectral radiances which are inverted to vertical temperature, trace species and cloud distributions. These data can be used for scientific investigations in various research fields including dynamics and chemistry in the altitude region between upper troposphere and lower thermosphere. The instrument is a well calibrated and characterized Fourier transform spectrometer which is able to detect many trace constituents simultaneously. The different concepts of retrieval methods are described including multi-target and two-dimensional retrievals. Operationally generated data sets consist of temperature, H2O, O3, CH4, N2O, HNO3, and NO2 profiles. Measurement errors are investigated in detail and random and systematic errors are specified. The results are validated by independent instrumentation which has been operated at ground stations or aboard balloon gondolas and aircraft. Intercomparisons of MIPAS measurements with other satellite data have been carried out, too. As a result, it has been proven that the MIPAS data are of good quality. MIPAS can be operated in different measurement modes in order to optimize the scientific output. Due to the wealth of information in the MIPAS spectra, many scientific results have already been published. They include intercomparisons of temperature distributions with ECMWF data, the derivation of the whole NOy family, the study of atmospheric processes during the Antarctic vortex split in September~2002, the determination of properties of Polar Stratospheric Clouds, the downward transport of NOx in the middle atmosphere, the stratosphere-troposphere exchange, the influence of solar variability on the middle atmosphere, and the observation of Non-LTE effects in the mesosphere.

Uniaxial compression tests have been performed on single crystal Au columns ranging in diameter from 180 nm to 8 µm. The columns were machined into the surface of a large-grained Au sheet using a focused ion beam microscope and then mechanically tested using a nanoindenter outfitted with a flat diamond punch. Images of the compressed columns show that deformation occurs by localized shear on the slip systems with the largest resolved shear stresses. After an elastic loading regime, the columns exhibit yielding in discrete strain bursts. The compressive yield stress scales roughly as the inverse square root of the column diameter. The apparent strain hardening rate also increases strongly with decreasing column diameter and stresses as large as 1 GPa are reached. Both of these size effects are attributed to dislocation source-limited behaviour in small volumes.

While most approaches to semantic reasoning have focused on improving performance, in this paper we argue that computational times are very important in order to enable real time applications such as autonomous driving. Towards this goal, we present an approach to joint classification, detection and semantic segmentation using a unified architecture where the encoder is shared amongst the three tasks. Our approach is very simple, can be trained end-to-end and performs extremely well in the challenging KITTI dataset. Our approach is also very efficient, allowing us to perform inference at more then 23 frames per second. Training scripts and trained weights to reproduce our results can be found here: https://github.com/MarvinTeichmann/MultiNet

We present nuclear reaction network calculations to investigate the influence of nuclear structure on the rp-process between Ge and Sn in various scenarios. Due to the lack of experimental data for neutron-deficient nuclei in this region, we discuss currently available model predictions for nuclear masses and deformations as well as methods of calculating reaction rates (Hauser-Feshbach) and β-decay rates (QRPA and shell model). In addition, we apply a valence nucleon (NpNn) correlation scheme for the prediction of masses and deformations. We also describe the calculations of 2p-capture reactions, which had not been considered before in this mass region. We find that in X-ray bursts 2p-capture reactions accelerate the reaction flow into the Z ≥ 36 region considerably. Therefore, the rp-process in most X-ray bursts does not end in the Z = 32–36 region as previously assumed and overproduction factors of 107–108 are reached for some light p-nuclei in the A = 80–100 region. This might be of interest in respect of the yet unexplained large observed solar system abundances of these nuclei. Nuclei in this region can also be produced via the rp-proces in accretion disks around low mass black holes. Our results indicate that the rp-process energy production in the Z > 32 region cannot be neglected in these scenarios. We discuss in detail the influence of the various nuclear structure input parameters and their current uncertainties on these results. It turns out that rp-process nucleosynthesis is mainly determined by nuclear masses and β-decay rates of nuclei along the proton drip line. We present a detailed list of nuclei for which mass or β-decay rate measurements would be crucial to further constrain the models.

The energy spectrum of cosmic rays above $2.5\ifmmode\times\else\texttimes\fi{}{10}^{18}\text{ }\mathrm{eV}$, derived from 20 000 events recorded at the Pierre Auger Observatory, is described. The spectral index $\ensuremath{\gamma}$ of the particle flux, $J\ensuremath{\propto}{E}^{\ensuremath{-}\ensuremath{\gamma}}$, at energies between $4\ifmmode\times\else\texttimes\fi{}{10}^{18}\text{ }\mathrm{eV}$ and $4\ifmmode\times\else\texttimes\fi{}{10}^{19}\text{ }\mathrm{eV}$ is $2.69\ifmmode\pm\else\textpm\fi{}0.02(\mathrm{stat})\ifmmode\pm\else\textpm\fi{}0.06(\mathrm{syst})$, steepening to $4.2\ifmmode\pm\else\textpm\fi{}0.4(\mathrm{stat})\ifmmode\pm\else\textpm\fi{}0.06(\mathrm{syst})$ at higher energies. The hypothesis of a single power law is rejected with a significance greater than 6 standard deviations. The data are consistent with the prediction by Greisen and by Zatsepin and Kuz'min.

This chapter contains sections titled: Introduction Analytical Procedures Calibratioonf T He202Pb/205Pb Spike Ratio A Test of Double-Spiked Lead Analysis' the Isotopic Composition of Srm 981 Comparison with Previous Double Spike Methods Isotopic Composition of Srm 981 and Srm 982

The local oxygen density of states of p symmetry at the Fermi level of ${\mathrm{La}}_{2\mathrm{\ensuremath{-}}\mathrm{x}}$${\mathrm{Sr}}_{\mathrm{x}}$${\mathrm{CuO}}_{4}$ and ${\mathrm{YBa}}_{2}$${\mathrm{Cu}}_{3}$${\mathrm{O}}_{7\mathrm{\ensuremath{-}}\mathrm{y}}$ has been investigated as a function of x and y. Core-level excitations of oxygen 1s electrons into empty states by electron energy-loss spectroscopy has been used. Strong deviations from our calculations of the O 1s edges in the framework of a local density-functional model were observed in the superconducting and in the semiconducting compounds. They can be explained by taking into account on-site correlations of the Cu 3d electrons. The results indicate that for the superconductors, the density of states at the Fermi energy has predominantly oxygen 2p character. In this band the charge carriers in the superconducting compounds are holes. In the semiconducting compounds, the oxygen 2p band is probably completely filled.