Showing papers by "University of Stuttgart published in 2004"

Observation of Coherent Oscillations in a Single Electron Spin

Abstract: Rabi nutations and Hahn echo modulation of a single electron spin in a single defect center have been observed. The coherent evolution of the spin quantum state is followed via optical detection of the spin state. Coherence times up to several microseconds at room temperature have been measured. Optical excitation of the spin states leads to decoherence. Quantum beats between electron spin transitions in a single spin Hahn echo experiment are observed. A closer analysis reveals that beats also result from the hyperfine coupling of the electron spin to a single $^{14}\mathrm{N}$ nuclear spin. The results are analyzed in terms of a density matrix approach of an electron spin interacting with two oscillating fields.

Low-voltage organic transistors with an amorphous molecular gate dielectric

Abstract: Organic thin film transistors (TFTs) are of interest for a variety of large-area electronic applications, such as displays, sensors and electronic barcodes. One of the key problems with existing organic TFTs is their large operating voltage, which often exceeds 20 V. This is due to poor capacitive coupling through relatively thick gate dielectric layers: these dielectrics are usually either inorganic oxides or nitrides, or insulating polymers, and are often thicker than 100 nm to minimize gate leakage currents. Here we demonstrate a manufacturing process for TFTs with a 2.5-nm-thick molecular self-assembled monolayer (SAM) gate dielectric and a high-mobility organic semiconductor (pentacene). These TFTs operate with supply voltages of less than 2 V, yet have gate currents that are lower than those of advanced silicon field-effect transistors with SiO2 dielectrics. These results should therefore increase the prospects of using organic TFTs in low-power applications (such as portable devices). Moreover, molecular SAMs may even be of interest for advanced silicon transistors where the continued reduction in dielectric thickness leads to ever greater gate leakage and power dissipation.

Investigations on DNA intercalation and surface binding by SYBR Green I, its structure determination and methodological implications

Abstract: The detection of double-stranded (ds) DNA by SYBR Green I (SG) is important in many molecular biology methods including gel electrophoresis, dsDNA quantification in solution and real-time PCR. Biophysical studies at defined dye/base pair ratios (dbprs) were used to determine the structure-property relationships that affect methods applying SG. These studies revealed the occurrence of intercalation, followed by surface binding at dbprs above approximately 0.15. Only the latter led to a significant increase in fluorescence. Studies with poly(dA)* poly(dT) and poly(dG)* poly(dC) homopolymers showed sequence-specific binding of SG. Also, salts had a marked impact on SG fluorescence. We also noted binding of SG to single-stranded (ss) DNA, although SG/ssDNA fluorescence was at least approximately 11-fold lower than with dsDNA. To perform these studies, we determined the structure of SG by mass spectrometry and NMR analysis to be [2-[N-(3-dimethylaminopropyl)-N-propylamino]-4-[2,3-dihydro-3-methyl-(benzo-1,3-thiazol-2-yl)-methylidene]-1-phenyl-quinolinium]. For comparison, the structure of PicoGreen (PG) was also determined and is [2-[N-bis-(3-dimethylaminopropyl)-amino]-4-[2,3-dihydro-3-methyl-(benzo-1,3-thiazol-2-yl)-methylidene]-1-phenyl-quinolinium]+. These structure-property relationships help in the design of methods that use SG, in particular dsDNA quantification in solution and real-time PCR.

Observation of coherent oscillation of a single nuclear spin and realization of a two-qubit conditional quantum gate.

Abstract: Rabi nutations of a single nuclear spin in a solid have been observed. The experiments were carried out on a single electron and a single 13C nuclear spin of a single nitrogen-vacancy defect center in diamond. The system was used for implementation of quantum logical NOT and a conditional two-qubit gate (CROT). Density matrix tomography of the CROT gate shows that the gate fidelity achieved in our experiments is up to 0.9, good enough to be used in quantum algorithms.

Effect of Molecular Weight and Annealing of Poly(3-hexylthiophene)s on the Performance of Organic Field-Effect Transistors

Abstract: The optical, structural, and electrical properties of thin layers made from poly(3-hexylthiophene) (P3HT) samples of different molecular weights are presented. As reported in a previous paper by Kline et al., Adv. Mater 2003, 15, 1519, the mobilities of these layers are a strong function of the molecular weight, with the largest mobility found for the largest molecular weight. Atomic force microscopy studies reveal a complex polycrystalline morphology which changes considerably upon annealing. X-ray studies show the occurrence of a layered phase for all P3HT fractions, especially after annealing at 1.50 degreesC . However, there is no clear correlation between the differences in the transport properties and the data from structural investigations. In order to reveal the processes limiting the mobility in these layers, the transistor properties were investigated as a function of temperature. The mobility decreases continuously with increasing temperatures; with the same trend pronounced thermochromic effects of the P3HT films occur. Apparently, the polymer chains adopt a more twisted, disordered conformation at higher temperatures, leading to interchain transport barriers. We conclude that the backbone conformation of the majority of the bulk material rather than the crystallinity of the layer is the most crucial parameter controlling the charge transport in these P3HT layers. This interpretation is supported by the significant blue-shift of the solid-state absorption spectra with decreasing molecular weight, which is indicative of a larger distortion of the P3HT backbone in the low-molecular weight P3HT layers

Impact of long-term conventional and organic farming on the diversity of arbuscular mycorrhizal fungi

Abstract: Previous work has shown considerably en- hanced soil fertility in agroecosystems managed by organic farming as compared to conventional farming. Arbuscular mycorrhizal fungi (AMF) play a crucial role in nutrient acquisition and soil fertility. The objective of this study was to investigate the diversity of AMF in the context of a long-term study in which replicated field plots, at a single site in Central Europe, had been cultivated for 22 years according to two "organic" and two "conventional" farming systems. In the 23rd year, the field plots, carrying an 18-month-old grass-clover stand, were examined in two ways with respect to AMF diversity. Firstly, AMF spores were isolated and morphologically identified from soil samples. The study revealed that the AMF spore abundance and species diversity was sig- nificantly higher in the organic than in the conventional systems. Furthermore, the AMF community differed in the conventional and organic systems: Glomus species were similarly abundant in all systems but spores of Acaulos- pora and Scutellospora species were more abundant in the organic systems. Secondly, the soils were used to establish AMF-trap cultures using a consortium of Plantago lanceolata, Trifolium pratense and Lolium perenne as host plants. The AMF spore community developing in the trap cultures differed: after 12 months, two species of the Acaulosporaceae (A. paulinae and A. longula) were consistently found to account for a large part of the spore community in the trap cultures from the organic systems but were found rarely in the ones from the conventional systems. The findings show that some AMF species present in natural ecosystems are maintained under organic farming but severely depressed under conven- tional farming, indicating a potentially severe loss of ecosystem function under conventional farming.

Object-based classification of remote sensing data for change detection

Abstract: In this paper, a change detection approach based on an object-based classification of remote sensing data is introduced. The approach classifies not single pixels but groups of pixels that represent already existing objects in a GIS database. The approach is based on a supervised maximum likelihood classification. The multispectral bands grouped by objects and very different measures that can be derived from multispectral bands represent the n -dimensional feature space for the classification. The training areas are derived automatically from the geographical information system (GIS) database. After an introduction into the general approach, different input channels for the classification are defined and discussed. The results of a test on two test areas are presented. Afterwards, further measures, which can improve the result of the classification and enable the distinction between more land-use classes than with the introduced approach, are presented.

A micro-macro approach to rubber-like materials—Part I: the non-affine micro-sphere model of rubber elasticity

Abstract: The contribution presents a new micro-mechanically based network model for the description of the elastic response of rubbery polymers at large strains and considers details of its numerical implementation. The approach models a rubber-like material based on a micro-structure that can be symbolized by a micro-sphere where the surface represents a continuous distribution of chain orientations in space. Core of the model is a new two-dimensional constitutive setting of the micro-mechanical response of a single polymer chain in a constrained environment defined by two micro-kinematic variables: the stretch of the chain and the contraction of the cross section of a micro-tube that contains the chain. The second key feature is a new non-affine micro-to-macro transition that defines the three-dimensional overall response of the polymer network based on a characteristic homogenization procedure of micro-variables defined on the micro-sphere of space orientations. It determines a stretch fluctuation field on the micro-sphere by a principle of minimum averaged free energy and links the two micro-kinematic variables in a non-affine format to the line-stretch and the area-stretch of the macro-continuum. Hence, the new model describes two superimposed contributions resulting from free chain motions and their topological constraints in an attractive dual geometric structure on both the micro- and the macro-level. Averaging operations on the micro-sphere are directly evaluated by an efficient numerical integration scheme. The overall model contains five effective material parameters obtained from the single chain statistics and properties of the network with clearly identifiable relationships to characteristic phenomena observed in stress–strain experiments. The approach advances features of the affine full network and the eight chain models by a substantial improvement of their modeling capacity. The excellent predictive performance is illustrated by comparative studies with previously developed network models and by fitting of various available experimental data of homogeneous and non-homogeneous tests.

Homogeneous catalysis by gold

Abstract: A comprehensive overview in the field of homogeneous catalysis by gold is given and the basic principles are discussed. It is also highlighted where homogeneous gold catalysts are already superior to other catalysts and where future possibilities for advantageous use of homogeneous gold catalysts exist.

Diffraction analysis of the microstructure of materials

Abstract: 1 Line Profile Analysis: A Historical Overview- 2 Convolution Based Profile Fitting- 3 Whole Powder Pattern Modelling: Theory and Applications- 4 Full Profile Analysis of X-ray Diffraction Patterns for Investigation of Nanocrystalline Systems- 5 Crystallite Size and Residual Strain/Stress Modeling in Rietveld Refinement- 6 The Quantitative Determination of the Crystalline and the Amorphous Content by the Rietveld Method: Application to Glass Ceramics with Different Absorption Coefficients- 7 Quantitative Analysis of Amorphous Fraction in the Study of the Microstructure of Semi-crystalline Materials- 8 A Bayesian/Maximum Entropy Method for the Certification of a Nanocrystallite-Size NIST Standard Reference Material- 9 Study of Submicrocrystalline Materials by Diffuse Scattering in Transmitted Wave- 10 Determining the Dislocation Contrast Factor for X-ray Line Profile Analysis- 11 X-ray Peak Broadening Due to Inhomogeneous Dislocation Distributions- 12 Determination of Non-uniform Dislocation Distributions in Polycrystalline Materials- 13 Line Profile Fitting: The Case of fcc Crystals Containing Stacking Faults- 14 Diffraction Elastic Constants and Stress Factors Grain Interaction and Stress in Macroscopically Elastically Anisotropic Solids The Case of Thin Films- 15 Interaction between Phases in Co-deforming Two-Phase Materials: The Role of Dislocation Arrangements- 16 Grain Surface Relaxation Effects in Powder Diffraction- 17 Interface Stress in Polycrystalline Materials- 18 Problems Related to X-Ray Stress Analysis in Thin Films in the Presence of Gradients and Texture- 19 Two-Dimensional XRD Profile Modelling in Imperfect Epitaxial Layers- 20 Three-Dimensional Reciprocal Space Mapping: Application to Polycrystalline CVD Diamond

Handover decision using fuzzy MADM in heterogeneous networks

Abstract: In the next generation heterogeneous wireless networks, a user with a multi-interface terminal may have a network access from different service providers using various technologies. It is believed that handover decision is based on multiple criteria as well as user preference. Various approaches have been proposed to solve the handover decision problem, but the choice of decision method appears to be arbitrary and some of the methods even give disputable results. In this paper, a new handover criteria is introduced along with a new handover decision strategy. In addition, handover decision is identified us a fuzzy multiple attribute decision making (MADM) problem, and fuzzy logic is applied to deal with the imprecise information of some criteria and user preference. After a systematic analysis of various fuzzy MADM methods, a feasible approach is presented. In the end, examples are provided illustrating the proposed methods and the sensitivity of the methods is also analysed.

Proton-powered subunit rotation in single membrane-bound F0F1-ATP synthase.

Abstract: Synthesis of ATP from ADP and phosphate, catalyzed by F0F1-ATP synthases, is the most abundant physiological reaction in almost any cell. F0F1-ATP synthases are membrane-bound enzymes that use the energy derived from an electrochemical proton gradient for ATP formation. We incorporated double-labeled F0F1-ATP synthases from Escherichia coli into liposomes and measured single-molecule fluorescence resonance energy transfer (FRET) during ATP synthesis and hydrolysis. The γ subunit rotates stepwise during proton transport–powered ATP synthesis, showing three distinct distances to the b subunits in repeating sequences. The average durations of these steps correspond to catalytic turnover times upon ATP synthesis as well as ATP hydrolysis. The direction of rotation during ATP synthesis is opposite to that of ATP hydrolysis.

The State of the Art in Flow Visualization : Dense and Texture-Based Techniques

Abstract: Flow visualization has been a very attractive component of scientific visualization research for a long time. Usually very large multivariate datasets require processing. These datasets often consist of a large number of sample locations and several time steps. The steadily increasing performance of computers has recently become a driving factor for a reemergence in flow visualization research, especially in texture-based techniques. In this paper, dense, texture-based flow visualization techniques are discussed. This class of techniques attempts to provide a complete, dense representation of the flow field with high spatio-temporal coherency. An attempt of categorizing closely related solutions is incorporated and presented. Fundamentals are shortly addressed as well as advantages and disadvantages of the methods.

Models in software engineering – an introduction

Abstract: Modelling is a concept fundamental for software engineering. In this paper, the word is defined and discussed from various perspectives. The most important types of models are presented, and examples are given. Models are very useful, but sometimes also dangerous, in particular to those who use them unconsciously. Such problems are shown. Finally, the role of models in software engineering research is discussed.

On rate-independent hysteresis models

Abstract: This paper deals with a general approach to the modeling of rate–independent processes which may display hysteretic behavior. Such processes play an important role in many applications like plasticity and phase transformations in elastic solids, electromagnetism, dry friction on surfaces, or in pinning problems in superconductivity, cf. [Vis94, BrS96]. The evolution equations which govern those processes constitute the limit problems if the influence of inertia and relaxation times vanishes, i.e. the system rests unless the external loading is varied. Only the stick–slip dynamics is present in the Cauchy problem, this means that the evolution equations are necessarily non–autonomous. Although the solutions often exhibit quite singular behavior, the reduced framework offers great advantages. Firstly the amount of modelling can be reduced to its absolute minimum. More importantly, our approach is only based on energy principles. This allows us to treat the Cauchy problem by mainly using variational techniques. This robustness is necessary in order to study problems which come from continuum mechanics like plasticity, cf. [Mie00, CHM01, Mie01]. There the potential energy is invariant under the group of rigid body rotations SO(d) where d ∈ {1, 2, 3} is the dimension. This invariance implies that convexity can almost never be expected and more advanced lower semicontinuity results (like polyconvexity) are required to assure the existence of solutions for a time discretized version of the problem. An example which illustrates this remark is a problem from phase transformations in solids, see [MTL00]. Although none of the classical methods from Section 7 can be applied, we are able to prove the existence of solutions by establishing weak lower semicontinuity of certain critical quantities. Here we present an abstract framework which is based on two energy functionals, namely the potential energy I(t, z) and the dissipation ∆(ż). Here z ∈ X, X a separable, reflexive Banach space with dual X, is the variable describing the process, and ż is the time derivative. The central feature of rate–independence means that a solution z : [0, T ] → X remains a solution if the time is rescaled. This leads to a dissipation functional ∆ : X → [0,∞) which is homogeneous of degree 1, i.e., ∆(αv) = α∆(v) for α ≥ 0 and v ∈ X. Special cases of this situation are well studied in the theory of variational inequalities

Quantum-dot single-photon sources: Prospects for applications in linear optics quantum-information processing

Abstract: An optical source that produces single-photon pulses on demand has potential applications in linear optics quantum computation, provided that stringent requirements on indistinguishability and collection efficiency of the generated photons are met. We show that these are conflicting requirements for anharmonic emitters that are incoherently pumped via reservoirs. As a model for a coherently pumped single photon source, we propose cavity-assisted spin-flip Raman transitions in a single electron charged quantum dot embedded in a microcavity. We demonstrate that using such a source, arbitrarily high collection efficiency and indistinguishability of the generated photons can be obtained simultaneously with increased cavity coupling. We analyze the role of errors that arise from distinguishability of the single-photon pulses in linear optics quantum gates by relating the gate fidelity to the strength of the two-photon interference dip in photon cross-correlation measurements. We find that performing controlled phase operations with error $l1\phantom{\rule{0.2em}{0ex}}%$ requires nanocavities with Purcell factors ${F}_{P}\ensuremath{\geqslant}40$ in the absence of dephasing, without necessitating the strong coupling limit.

Simulation of buoyancy driven bubbly flow: Established simplifications and open questions

Abstract: An assessment is given of the present state of modeling and simulation of buoyancy driven gas-liquid bubble flow based on the two-fluid approach. Main points of discussion comprise the admissible model simplifications in order to obtain a more easily solvable model together with the question of which physical effects are of prime importance and which reliable correlations can be recommended or are still missing. It is shown that, for most practical cases, the two-fluid model can be simplified to a formulation which allows for the application of efficient solution strategies for single-phase flow. From the different interaction forces between gas and liquid, pressure and drag force are most important, whereas no sound experimental basis is available for (lateral) lift forces. So far, lift forces have primarily been used empirically to adjust the gas distribution to the experimental observation. The main open question concerns the prope! r modeling of turbulence in gas-liquid bubble flow since it affects both the mixture viscosity and the bubble dispersion. © 2004 American Institute of Chemical Engineers AIChE J, 50: 24–45, 2004

Fast Hartree-Fock theory using local density fitting approximations

Abstract: Density fitting approximations are applied to generate the Fock matrix in Hartree–Fock calculations. By localizing the orbitals in each iteration and performing separate fits for each orbital the O(N4)caling of the computational effort for the exchange can be reduced to O(N). We also use the Poisson method to replace almost all Coulomb integrals with simple overlaps, an efficient alternative to diagonalization, and dual basis sets such that the Hartree–Fock calculation is performed in a smaller basis than the subsequent treatment of electron correlation. The accuracy and efficiency of the method is demonstrated in calculations with almost 4000 basis functions. The errors introduced by the local approximations on HF and MP2 energies are small compared to those that arise from the density fitting, and the fitting errors themselves (typically 1–10 microhartree per atom) are very small compared, for example, to the effect of basis set variations.

Efficient calculation of potential energy surfaces for the generation of vibrational wave functions

Abstract: An automatic procedure for the generation of potential energy surfaces based on high level ab initio calculations is described. It allows us to determine the vibrational wave functions for molecules of up to ten atoms. Speedups in computer time of about four orders of magnitude in comparison to standard implementations were achieved. Effects due to introduced approximations—within the computation of the potential—on fundamental modes obtained from vibrational self-consistent field and vibrational configuration interaction calculations are discussed. Benchmark calculations are provided for formaldehyde and 1,2,5-oxadiazole (furazan).

Use of Systematic, Palaeoflood and Historical Data for the Improvement of Flood Risk Estimation. Review of Scientific Methods

Abstract: The catastrophic floods recently occurring in Europe warn of the critical need forhydrologic data on floods over long-time scales. Palaeoflood techniques provideinformation on hydrologic variability and extreme floods over long-time intervals(100 to 10,000 yr) and may be used in combination with historical flood data (last1,000 yr) and the gauge record (last 30–50 yr). In this paper, advantages anduncertainties related to the reconstruction of palaeofloods in different geomorphologicalsettings and historical floods using different documentary sources are described.Systematic and non-systematic data can be combined in the flood frequency analysisusing different methods for the adjustment of distribution functions. Technical toolsintegrating multidisciplinary approaches (geologic, historical, hydraulic and statistical)on extreme flood risk assessment are discussed. A discussion on the potential theoreticalbases for solving the problem of dealing with non-systematic and non-stationary data ispresented. This methodology is being developed using new methodological approachesapplied to European countries as a part of a European Commission funded project (SPHERE).

Models and finite elements for thin-walled structures

Abstract: The present study provides an overview of modeling and discretization aspects in finite element analysis of thin-walled structures. Shell formulations based upon derivation from three-dimensional continuum mechanics, the direct approach, and the degenerated solid concept are compared, highlighting conditions for their equivalence. Rather than individually describing the innumerable contributions to theories and finite element formulations for plates and shells, the essential decisions in modeling and discretization, along with their consequences, are discussed. It is hoped that this approach comprises a good amount of the existing literature by including most concepts in a generic format. The contribution focuses on nonlinear finite element formulations for large displacements and rotations in the context of elastostatics. Although application to dynamics and problems involving material nonlinearities is straightforward, these subjects are not taken into account explicitly.