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Resonant pickups for non-destructive single-particle detection in heavy-ion storage rings and first experimental results

Mohammad Shahab Sanjari — Tue, 21 May 2013 09:51:40 +0200

Entwicklung und klinische Validierung einer streilichtphotometrischen Messmethode zur direkten Konzentrationsbestimmung des Antikoagulans Heparin

Jürgen Maurer — Fri, 12 Apr 2013 08:26:58 +0200

Heparin wird als gerinnungshemmendes Medikament in vielen Bereichen eingesetzt: in niedriger Dosierung wird es vor allem zur Thromboseprophylaxe verwendet, in höheren Konzentrationen kommt es zum Beispiel in der Hämodialyse oder bei herzchirurgischen Eingriffen unter Verwendung der Herz-Lungen-Maschine zum Einsatz, um ein Gerinnen des Patientenblutes zu verhindern. Obwohl Heparin schon seit vielen Jahrzehnten eingesetzt wird, fehlt bis heute eine Methode, mit der sich die Heparin-Konzentration einfach, schnell und kostengünstig während des OP-Verlaufs bestimmen lässt. Vielmehr wird der Zustand des Patientenblutes über Gerinnungsverfahren eingeschätzt, die nur indirekt abhängig von Heparin sind und die von vielen Parametern beeinflusst werden. Eine Überwachung des Heparinspiegels ist mit diesen Methoden nicht möglich. Ein weiteres Problem ergibt sich, wenn am Ende des Eingriffs die normale Blutgerinnung wiederhergestellt werden soll. Zu diesem Zweck wird Protamin verabreicht, welches das im Patientenblut zirkulierende Heparin binden und damit dessen gerinnungshemmende Wirkung neutralisieren soll. Die Verabreichung des Protamins geschieht jedoch nicht, wie es idealerweise wäre, entsprechend der aktuellen Heparin-Konzentration, da derzeit kein Heparin-Messverfahren existiert. Dies kann eine fehlerhafte Heparin-Neutralisierung zur Folge haben, welche mit weitreichenden Nebenwirkungen, vor allem einer erhöhten Blutungsgefahr, verbunden ist. Aufgrund dieser Problematik wurde eine streulichtphotometrische Methode (LiSA-H) entwickelt, mit dem die Bestimmung der Heparin-Konzentration einer Patientenprobe während chirurgischen Eingriffen möglich ist. Diese basiert auf der Messung der Intensität des an Heparin-Protamin-Nanopartikeln gestreuten Lichts. Diese Nanopartikel bilden sich, sobald Protamin einer Lösung mit Heparin, z.B. heparinisiertes Blutplasma, zugegeben wird. Mit Hilfe von analytischer Ultrazentrifugation sowie Rasterkraftmikroskop-Aufnahmen konnten die Größe und die Größenverteilung der Heparin-Protamin-Partikel charakterisiert werden. Beide Methoden zeigten gut übereinstimmende Ergebnisse und lieferten Partikeldurchmesser von etwa 70 – 200 nm. Um den Prozess der Messung zu optimieren, wurde nach Filtrationsmethoden gesucht, um den zeit- und arbeitsaufwendigen Zentrifugationsschritt zu vermeiden. Dazu wurden Filtermembranen aus verschiedenen Materialien und mit unterschiedlichen Porengrößen getestet, die eine Plasmagewinnung durch Filtration von Vollblut ermöglichen sollten. Leider war dies mit den getesteten Filtersystemen nicht möglich. Dies bleibt jedoch ein aktuelles Thema und wird weiterhin untersucht werden. Zusätzlich zu der streulichtbasierten Messmethode konnte gezeigt werden, dass über fluoreszenzspektroskopische Methoden die Bestimmung kleiner Heparin-Konzentrationen möglich ist. Dafür wurde Protaminsulfat mit Fluoreszenzfarbstoffen markiert und die Erniedrigung der Emissionsintensität des fluoreszierenden Protamins nach Zugabe von Heparin beobachtet. Aus dem Grad dieser Intensitätsabnahme lässt sich auf die Heparin-Konzentration schließen. Diese Methode wäre hervorragend dafür geeignet, das streulichtbasierte Verfahren zu ergänzen, das im niedrigen Konzentrationsbereich zunehmend unempfindlich wird. Hierfür müssen jedoch noch einige Messungen durchgeführt werden, um zu zeigen, ob eine Messung auch von Plasma- oder sogar Vollblutproben möglich ist. Es wurde ein klinischer Prototyp entwickelt, der die Bestimmung der Heparin-Konzentration in einer Blutplasmaprobe während chirurgischer Eingriffe ermöglicht. Dabei wird eine LED mit einem Emissionsmaximum bei 627 nm verwendet und die Streulichtintensität zur Bestimmung der Anzahl und der Größe der Heparin-Protamin-Partikel genutzt. Die Steuerung der Messung sowie die Auswertung der Messdaten werden mit einem Netbook und eigens dafür neu entwickelter Software realisiert. Mit diesem Prototyp lässt sich reproduzierbar aus der Änderung der Streulichtintensität einer Blutplasmaprobe nach Protaminzugabe innerhalb weniger Minuten deren Heparin-Konzentration bestimmen. Es wurde eine Kalibrierfunktion erstellt, mit der es möglich ist, aus der Streulichtintensität die Heparin-Konzentration zu berechnen. Eine erste Studie im Universitätsklinikum der Johann Wolfgang Goethe-Universität Frankfurt a.M., bei der bei 50 herzchirurgischen Eingriffen unter Verwendung der Herz-Lungen-Maschine parallel zur üblichen Gerinnungsmessung eine Heparin-Bestimmung mit dem neuen Heparin-Assay erfolgte, zeigte, dass es mit diesem Verfahren möglich ist, im OP-Verlauf die Heparin-Konzentration im Patientenblut zu ermitteln. Daraus konnten schließlich weitere Informationen wie die individuelle Geschwindigkeit des Heparin-Abbaus erhalten werden. Eine zweite Studie in der Kinderkardiologie des Universitätsklinikums Gießen, deren Ergebnisse statistisch noch nicht vollständig ausgewertet sind, wurde ebenfalls mit Erfolg abgeschlossen. Die vorläufigen Ergebnisse zeigten hier, dass sich die Heparin-Abbaukinetik bei Erwachsenen und Kindern deutlich unterscheidet. Zudem zeigte sich, dass die gemessene Gerinnungszeit bei Kindern wesentlich schlechter (nur 30 % der Fälle) mit der gemessenen Heparin-Konzentration korreliert als bei Erwachsenen (etwa 70 % der Fälle).

Untersuchung des Seebeck-Koeffizienten an Nanodrähten und granularen Metallen / von Matthias Christoph Schmitt

Matthias Schmitt — Thu, 11 Apr 2013 08:46:27 +0200

Die Arbeit entstand im Rahmen des Förderprogramms ”Profil NT” und war Bestandteil des BMBF–Projektes ”NANOTHERM” (FKZ17PNT005). Dabei sollte die Möglichkeit der Integration und Verwendung von Nanodrähten als funktionsbestimmende Komponente im thermoelektrischen Sensorelement untersucht werden. Eine wichtige Aufgabe bestand darin die thermoelektrischen Eigenschaften der einzelnen Nanodrähte, insbesondere den Seebeck–Koeffizienten, zu untersuchen. Im Hinblick auf die weitere Entwicklung der Nanotechnologie ist es sehr wichtig, geeignete Messplattformen zu generieren und der Wissenschaftlichen Gemeinschaft zur Verfügung zu stellen für die Charakterisierung von Nanostrukturen. Für die Forschung bedeutet dies, dass man immer präziser die ”Physik im kleinen” studieren kann. Im Bezug auf die Anwendungen stellen die ausgeführten Untersuchungen eine wesentliche Basis für die Bauelemente–Optimierung und ihren späteren industriellen Einsatz dar. In dieser Arbeit werden zwei Chipdesigns vorgestellt für die Bestimmung des Seebeck–Koeffizienten, die eine ausreichend hohe Temperaturdifferenz in Nanostrukturen erzeugen. Für beide Chips wird die mikromechanische Fertigung im einzelnen erläutert. Zusätzlich wurden die Chips in FEM–Simulationen analysiert. Eine messtechnische Charakterisierung der Chips bestätigt die Simulationen und die Funktionsweise der Chips für Untersuchungen des Seebeck–Koeffizienten an Nanostrukturen. Erstmals wurden Wolfram bzw. Platin FEBID–Deponate hinsichtlich des Seebeck–Koeffizienten untersucht. Für die Wolfram–Deponate ergab sich ein negativer Seebeck–Koeffizient. Der gemessenen Seebeck–Koeffizient war über mehrere Tage stabil. Als Ergebnis temperaturabhängiger Messungen des Seebeck–Koeffizienten konnte eine Wurzel-T Abhängigkeit beobachtet werden, die in der Theorie beschrieben wird. Eine Untersuchung des Seebeck–Koeffizienten an Pt–FEBID–Deponaten zeigt einen Vorzeichenwechsel für Proben mit geringer elektrischer Leitfähigkeit (isolierender Charakter, schwache Kopplung). In der Literatur wird dieser Vorzeichenwechsel allerdings für Proben mit metallischer elektrischer Leitfähigkeit beschrieben. Aufgrund der Messergebnisse ist zu prüfen inwiefern die Theorie des Seebeck–Koeffizienten auf Proben mit schwacher Kopplung zu übertragen ist. Da die gemessenen Seebeck–Koeffizienten bei einigen nanoskaligen Proben sehr klein waren, wurde der Seebeck–Koeffizient des Kontaktmaterials in separaten Versuchen untersucht. Für das hier verwendete Schichtsystem Ti(40nm)/Au(120nm) kann ein Seebeck–Koeffizient von -0,22µV/K angegeben werden. Bei der Charakterisierung der Pt–FEBID–Deponaten wurde dieser Beitrag des Kontaktschichtsystems zur Thermospannung berücksichtigt. Untersuchungen an BiTe–Nanodrähten mit dem Seebeck–Chip ergaben einen negativen Seebeck–Koeffizienten. Die ersten Untersuchungen wurden mit Kupfer als Kontaktmaterial durchgeführt, weil dieses sehr gute Lift–Off Eigenschaften besaß. Trotz der Kupferdiffusion in den Nanodraht hinein, wird der negative Seebeck–Koeffizient einem Tellur–Überschuss zugeschrieben, denn an Proben mit einer geeigneten Diffusionsbarriere war in nachfolgenden Untersuchungen ebenso ein negativer Seebeck–Koeffizient zu messen. Die ermittelten Beweglichkeiten sind niedriger als die von Bulkmaterial und können durch klassische Size–Effekte erklärt werden. Die gemessenen Ladungsträgerkonzentrationen liegen in typischen Bereichen für Halbmetalle. Die Charakterisierung des Seebeck–Koeffizienten mit Hilfe des hier vorgestellten Z–Chip ergab einen negativen Seebeck–Koeffizienten für die BiTe–Nanodrähte, die wie oben erläutert auf einen Tellur–Überschuss zurückzuführen sind. Eine Abschätzung eines mit Nanodrähten aufgebauten Sensors zeigt, dass im Vergleich zu konventionellen Dünnschicht–Thermopiles deutlich höhere Empfindlichkeiten zu erzielen sind. Erste technologische Konzepte für den Aufbau von Nanodraht–Arrays wurden erarbeitet und durch entsprechende Untersuchungen verifiziert. Grundsätzlich ist der Z–Chip für die Charakterisierung aller drei Transportkoeffizienten geeignet und bietet die Option, anderen Arbeitsgruppen eine universelle thermoelektrische Messplattform zur Verfügung zu stellen.

Pulsed EPR characterization of membrane transport protein complexes

Reza Dastvan — Wed, 10 Apr 2013 09:07:58 +0200

Pulsed electron–electron double resonance (PELDOR) spectroscopy is a powerful tool for measuring nanometer distances in spin-labeled systems and recently is increasingly applied to membrane proteins. However, after reconstitution of labeled proteins into liposomes, spin labels often exhibit a much faster transversal relaxation (Tm) than in detergent micelles, thus limiting application of the method in lipid bilayers. In the first part of the thesis, optimization of transversal relaxation in phospholipid membranes was systematically investigated by use of spin-labeled derivatives of stearic acid and phosphatidylcholine as well as spin-labeled derivatives of the channel-forming peptide gramicidin A under the conditions typically employed for PELDOR distance measurements. Our results clearly show that dephasing due to instantaneous diffusion that depends on dipolar interaction among electron spins is an important contributor to the fast echo decay in cases of high local concentrations of spin labels in membranes. The main difference between spin labels in detergent micelles and membranes is their local concentration. Consequently, avoiding spin aggregation and suppressing instantaneous diffusion is the key step for maximizing PELDOR sensitivity in lipid membranes. Even though proton spin diffusion is an important relaxation mechanism, only in samples with low local concentrations does deuteration of acyl chains and buffer significantly prolong Tm. In these cases, values of up to 7 μs have been achieved. Furthermore, our study revealed that membrane composition and labeling position in the membrane can also affect Tm, either by promoting the segregation of spin-labeled species or by altering their exposure to matrix protons. Effects of other experimental parameters including temperature (<50 K), presence of oxygen, and cryoprotectant type are negligible under our experimental conditions. In the second part of the thesis, inhomogeneous distribution of spin-labels in detergent micelles has been studied. A common approach in PELDOR is measuring the distance between two covalently attached spin labels in a macromolecule or singly-labeled components of an oligomer. This situation has been described as a spin-cluster. The PELDOR signal, however, does not only contain the desired dipolar coupling between the spin-labels of the molecule or cluster under study. In samples of finite concentration the dipolar coupling between the spin-labels of the randomly distributed molecules or spin-clusters also contributes significantly. In homogeneous frozen solutions or lipid vesicle membranes this second contribution can be considered to be an exponential or stretched exponential decay, respectively. In this study, it is shown that this assumption is not valid in detergent micelles. Spin-labeled fatty acids that are randomly partitioned into different detergent micelles give rise to PELDOR time traces which clearly deviate from stretched exponential decays. As a main conclusion a PELDOR signal deviating from a stretched exponential decay does not necessarily prove the observation of specific distance information on the molecule or cluster. These results are important for the interpretation of PELDOR experiments on membrane proteins or lipophilic peptides solubilized in detergent micelles or small vesicles, which often do not show pronounced dipolar oscillations in their time traces. In the third part, PELDOR has been utilized to study the structural flexibility of the Toc34 GTPase homodimer, a preprotein receptor of the translocon of the outer envelope of chloroplasts (TOC). Toc34 belongs to GAD subfamily of G-proteins that are regulated and activated by nucleotide-dependent dimerization. However, the function of Toc34 dimerization is not yet fully understood. Previous structural investigations of the Toc34 dimer yielded only marginal structural changes in response to different nucleotide loads. PELDOR revealed a nucleotide-dependent transition of the dimer flexibility from a tight GDP to a flexible GTP-loaded state. Substrate-binding stabilizes the dimer in the transition state mimicked by GDP-AlFx, but induces an opening in the GDP or GTP-loaded state. Thus, the structural dynamics of bona fide GTPases induced by GTP hydrolysis is replaced by substrate-dependent dimer flexibility, which represents the regulatory mode for dimerizing GTPases. In the fourth part of the thesis, conformational flexibility and relative orientation of the N-terminal POTRA domains of a cyanobacterial Omp85 from Anabaena sp. PCC 7120, a key component of the outer membrane protein assembly machinery, were investigated by PELDOR spectroscopy. Membrane proteins of the Omp85-TpsB superfamily are composed of a C-terminal β-barrel and a different number of N-terminal POTRA domains, three in the case of cyanobacterial Omp85. It has been suggested that the N-terminal POTRA domains (P1 and P2) might have functions in substrate recognition. Molecular dynamics (MD) simulations predicted a fixed orientation for P2 and P3 and a flexible hinge between P1 and P2. The PELDOR distances measured between the P2 and P3 POTRA domains are in good agreement with the structure determined by X-ray, and compatible with the MD simulations suggesting a fixed orientation between these domains. PELDOR constraints between the P1 and P2 POTRA domains imply a rather rigid structure with a slightly different relative orientation of these domains compared with the X-ray structure. Moreover, the large mobility predicted from MD is not observed in the frozen solution. The PELDOR results further highlight the restricted relative orientation of the POTRA domains of the Omp85-TpsB proteins as a conserved characteristic feature that might be important for the processive sliding of the unfolded substrate towards the membrane.

On-line reconstruction algorithms for the CBM and ALICE experiments

Sergey Gorbunov — Wed, 27 Mar 2013 15:15:06 +0100

This thesis presents various algorithms which have been developed for on-line event reconstruction in the CBM experiment at GSI, Darmstadt and the ALICE experiment at CERN, Geneve. Despite the fact that the experiments are different — CBM is a fixed target experiment with forward geometry, while ALICE has a typical collider geometry — they share common aspects when reconstruction is concerned. The thesis describes: — general modifications to the Kalman filter method, which allows one to accelerate, to improve, and to simplify existing fit algorithms; — developed algorithms for track fit in CBM and ALICE experiment, including a new method for track extrapolation in non-homogeneous magnetic field. — developed algorithms for primary and secondary vertex fit in the both experiments. In particular, a new method of reconstruction of decayed particles is presented. — developed parallel algorithm for the on-line tracking in the CBM experiment. — developed parallel algorithm for the on-line tracking in High Level Trigger of the ALICE experiment. — the realisation of the track finders on modern hardware, such as SIMD CPU registers and GPU accelerators. All the presented methods have been developed by or with the direct participation of the author.

Shedding light on reaction mechanisms : structure determination of reactive intermediates and investigation of protein structural dynamics using 2D-IR spectroscopy

Andreas T. Meßmer — Wed, 20 Mar 2013 11:28:29 +0100

Detailed knowledge of reaction mechanisms is key to understanding chemical, biological, and biophysical processes. For many reasons, it is desirable to comprehend how a reaction proceeds and what influences the reaction rate and its products. In biophysics, reaction mechanisms provide insight into enzyme and protein function, the reason why they are so efficient, and what determines their reaction rates. They also reveal the relationship between the function of a protein and its structure and dynamics. In chemistry, reaction mechanisms are able to explain side products, solvent effects, and the stereochemistry of a product. They are also the basis for potentially optimizing reactions with respect to yield, enhancing the stereoselectivity, or for modifying reactions in order to obtain other related products. A key step to investigate reaction mechanisms is the identification and characterization of intermediates, which may be reactive, short-lived, and therefore only weakly populated. Nowadays, the structures of those can in most cases only be hypothesized based on products, side products, and isolable intermediates, because intermediates with a life time of less than a few microseconds are not accessible with the commonly used techniques for structure determination such as X-ray crystallography and nuclear magnetic resonance (NMR) spectroscopy. In this thesis, two-dimensional infrared (2D-IR) spectroscopy is shown to be a powerful complement to the existing techniques for structure determination in solution. 2D-IR spectroscopy uses a femtosecond laser setup to investigate interactions between vibrations - analogous to 2D-NMR, which investigates the interactions between spins. Its ultrafast time resolution makes 2D-IR spectroscopy particularly well suited for the two topics investigated in this thesis: Structure Determination of Reactive Intermediates and Conformational Dynamics of Proteins. Structure Determination of Reactive Intermediates: The focus of this thesis is using polarization-dependent 2D-IR (P2D-IR) spectroscopy for structure determination of N-crotonyloxazolidinone (referred to as 1), a small organic compound with a chiral oxazolidinone, known as Evans auxiliary, and its reactive complexes with the Lewis acids SnCl4 and Mg(ClO4)2. Chiral oxazolidinones in combination with Lewis acids have frequently been used in stereoselective synthesis for over 30 years. Nevertheless, the detailed mechanisms are in many cases xvi ABSTRACT still mere hypotheses and have not yet been experimentally proven. By accurately measuring the angles between the transition dipole moments in the molecules using an optimized P2D-IR setup and comparing the results to DFT calculations, the conformation of 1 and the conformation and coordination of the main complexes with SnCl4 and Mg(ClO4)2 are unequivocally identified and analyzed in depth. Structural details, such as a slight twist in the solution structure of 1, are detected using P2D-IR spectroscopy; these cannot be inferred from NMR spectroscopy or DFT calculations. In addition to the main Lewis acid complexes, complexes in low concentration are detected and tentatively assigned to different conformations and complexation geometries. The knowledge of those structures is essential for rationalizing the observed stereoselectivities. Additionally, a method is introduced that enables structure determination of molecules in complex mixtures and even in the presence of molecules with similar spectral properties and in high concentration. This work sets the stage for future studies of other substrate-catalyst complexes and reaction intermediates for which the structure determination has not been possible to date. Conformational Dynamics of Proteins: Exchange 2D-IR spectroscopy allows the investigation of fast dynamics without disturbing the equilibrium of the exchanging species. It is therefore well suited to investigate fast dynamics of proteins and to reveal the speed limit of those. The temperature dependence of the conformational dynamics between the myoglobin substates A1 and A3 in equilibrium is analyzed. The various substates of myoglobin can be detected with FTIR spectroscopy, if carbon monoxide is bound to the heme. From previous studies it is known that the exchange rates at room temperature are in the picosecond time range, well suited to be investigated by 2D-IR spectroscopy. In the temperature range between 0 °C and 40 °C only a weak temperature dependence of the exchange rate in the myoglobin mutant L29I is observed in the present study. The exchange rate approximately doubles from 15 ns-1 at 0 °C to 31 ns-1 at 40 °C. It turned out that the conformational dynamics correlates linearly with the solvent viscosity, which itself is temperature dependent. Comparing our results to measurements at cryogenic temperatures, the linear relation between exchange time constant for this process and the viscosity is shown for the temperature range between -100 °C and 40 °C (corresponding to a viscosity change of 14 orders of magnitude). Thus, it is proven that the dynamics of the conformational switching are mainly determined by solvent dynamics, i.e., the protein dynamics are slaved to the solvent dynamics. This is the first time slaving is observed for such fast processes (in the picosecond time range). The observation implies a long-range structural rearrangement between the myoglobin substates A1 and A3. In addition, the exchange for other mutants and wild type myoglobin is analyzed qualitatively and found to agree with the conclusions drawn from L29I myoglobin.

Molecular dynamics simulations and docking of non-nucleoside reverse transcriptase inhibitors (NNRTIs): a possible approach to personalized HIV treatment

Florian D. Roessler; Oliver Korb; Andreas Bender; Werner Mäntele; Peter J. Bond — Tue, 05 Mar 2013 11:12:15 +0100

The human immunodeficiency virus (HIV) is currently ranked sixth in the worldwide causes of death [1]. One treatment approach is to inhibit reverse transcriptase (RT), an enzyme essential for reverse transcription of viral RNA into DNA before integration into the host genome [2]. By using non-nucleoside RT inhibitors (NNRTIs) [3], which target an allosteric binding site, major side effects can be evaded. Unfortunately, high genetic variability of HIV in combination with selection pressure introduced by drug treatment enables the virus to develop resistance against this drug class by developing point mutations. This situation necessitates treatment with alternative NNRTIs that target the particular RT mutants encountered in a patient. Previously, proteochemometric approaches have demonstrated some success in predicting binding of particular NNRTIs to individual mutants; however a structurebased approach may help to further improve the predictive success of such models. Hence, our aim is to rationalize the experimental activity of known NNRTIs against a variety of RT mutants by combining molecular modeling, long-timescale atomistic molecular dynamics (MD) simulation sampling and ensemble docking. Initial control experiments on known inhibitor-RT mutant complexes using this protocol were successful, and the predictivity for further complexes is currently being evaluated. In addition to predictive power, MD simulations of multiple RT mutants are providing fundamental insight into the dynamics of the allosteric NNRTI binding site which is useful for the design of future inhibitors. Overall, work of this type is hoped to contribute to the development of predictive efficacy models for individual patients, and hence towards personalized HIV treatment options.

Entwicklung einer reagenzienfreien Methode zur quantitativen Bestimmung der Inhaltsstoffe von Körperflüssigkeiten mit ATR-FTIR-Spektroskopie

Gamze Hoşafçı — Tue, 05 Mar 2013 10:52:20 +0100

Teile dieser Arbeit sind Thema folgender Publikationen: Gamze Hosafci, Oliver Klein, Gerhard Oremek, Werner Mäntele: Clinical chemistry without reagents? An infrared spectroscopic technique for determination of clinically relevant constituents of body fluids Anal Bioanal Chem, DOI 10.1007/s00216-006-0841-3 Gamze Hosafci, Oliver Klein, Gerhard Oremek, Werner Mäntele: Ein Tropfen Blut genügt: Reagenzienfreie Labordiagnostik in der Medizin mittels Infrarotspektroskopie GIT Labor-Fachzeitschrift, Bd 50 (2006), H. 4, S. 322-325, GIT Darmstadt Gamze Hosafci, Oliver Klein, Gerhard Oremek, Werner Mäntele: It Will Just Need a Drop of Blood: Reagent-free Laboratory Diagnostics in Medicine Based on Infrared Spectroscopy GIT Laboratory Journal, Bd 50 (2006), H. 2, S. 34-37, GIT Darmstadt Patent: W. Mäntele, O. Klein, G. Hosafci, G. Oremek: Vorrichtung für die qualitative und/oder quantitative Bestimmung von IR-aktiven Inhaltsstoffen in Flüssigkeiten sowie ein Verfahren zur qualitativen und/oder quantitativen Bestimmung von IR-aktiven Inhaltsstoffen in Flüssigkeiten Schutzrecht: DE102005048807 16.11.2006

Ion stopping in dense plasma target for high energy density physics

Tue, 12 Feb 2013 16:43:06 +0100

The basic physics of nonrelativistic and electromagnetic ion stopping in hot and ionized plasma targets is thoroughly updated. Corresponding projectile-target interactions involve enhanced projectile ionization and coupling with target free electrons leading to significantly larger energy losses in hot targets when contrasted to their cold homologues. Standard stoppping formalism is framed around the most economical extrapolation of high velocity stopping in cold matter. Further elaborations pay attention to target electron coupling and nonlinearities due to enhanced projectile charge state, as well. Scaling rules are then used to optimize the enhanced stopping of MeV/amu ions in plasmas with electron linear densities nel ~ 10 18 -10 20 cm -2 . The synchronous firing of dense and strongly ionized plasmas with the time structure of bunched and energetic multicharged ion beam then allow to probe, for the first time, the long searched enhanced plasma stopping and projectile charge at target exit. Laser ablated plasmas (SPQR1) and dense linear plasma columns (SPQR2) show up as targets of choice in providing accurate and on line measurements of plasma parameters. Corresponding stopping results are of a central significance in asserting the validity of intense ion beam scenarios for driving thermonuclear pellets. Other applications of note feature thorium induced fission, novel ion sources and specific material processing through low energy ion beams. Last but not least, the given ion beam-plasma target interaction physics is likely to pave a way to the production and diagnostics of warm dense matter (WDM).

Dynamical effects and disorder in ultracold bosonic matter

Ulf Bissbort — Fri, 25 Jan 2013 13:45:46 +0100

In this thesis, various aspects on the theoretical description of ultracold bosonic atoms in optical lattices are investigated. After giving a brief introduction to the fundamental concepts of BECs, atomic physics, interatomic interactions and experimental procedures in chapter (1), we derive the Bose-Hubbard model from first principles in chapter (2). In this chapter, we also introduce and discuss a technique to efficiently determine Wannier states, which, in contrast to current techniques, can also be extended to inhomogeneous systems. This technique is later extended to higher dimensional, non-separable lattices in chapter (5). The many-body physics and phases of the Bose-Hubbard is shortly presented in chapter (3) in conjunction with Gutzwiller mean-field theory, and the recently devised projection operator approach. We then return to the derivation of an improved microscopic many-body Hamiltonian, which contains higher band contributions in the presence of interactions in chapter (4). We then move on to many-particle theory. To demonstrate the conceptual relations required in the following chapter, we derive Bogoliubov theory in chapter (5.3.4) in three different ways and discuss the connections. Furthermore, this derivation goes beyond the usual version discussed in most textbooks and papers, as it accounts for the fact, that the quasi-particle Hamiltonian is not diagonalizable in the condensate and the eigenvectors have to be completed by additional vectors to form a basis. This leads to a qualitatively different quasi-particle Hamiltonian and more intricate transformation relations as a result. In the following two chapters (7, 8), we derive an extended quasi-particle theory, which goes beyond Bogoliubov theory and is not restricted to weak interactions or a large condensate fraction. This quasi-particle theory naturally contains additional modes, such as the amplitude mode in the strongly interacting condensate. Bragg spectroscopy, a momentum-resolved spectroscopic technique, is introduced and used for the first experimental detection of the amplitude mode at finite quasi-momentum in chapter (9). The closely related lattice modulation spectroscopy is discussed in chapter (10). The results of a time-dependent simulation agree with experimental data, suggesting that also the amplitude mode, and not the sound mode, was probed in these experiments. In chapter (11) the dynamics of strongly interacting bosons far from equilibrium in inhomogeneous potentials is explored. We introduce a procedure that, in conjunction with the collapse and revival of the condensate, can be used to create exotic condensates, while particularly focusing on the case of a quadratic trapping potential. Finally, in chapter (12), we turn towards the physics of disordered systems derive and discuss in detail the stochastic mean-field theory for the disordered Bose-Hubbard model.

Density functional theory and dynamical mean field theory: applications to correlated electron materials

Johannes Ferber — Tue, 08 Jan 2013 11:21:48 +0100

The study of systems whose properties are governed by electronic correlations is a corner stone of modern solid-state physics. Often, such systems feature unique and distinct properties like Mott metal-insulator transitions, rich phase diagrams, and high sensitivity to subtle changes in the applied conditions. Whereas the standard approach to electronic structure calculations, density functional theory (DFT), is able to address the complexity of real-world materials but is known to have serious limitations in the description of correlations, the dynamical mean-field theory (DMFT) has become an established method for the treatment of correlated fermions, first on the level of minimal models and later in combination with DFT, termed LDA+DMFT. This thesis presents theoretical calculations on different materials exhibiting correlated physics, where we aim at covering a range in terms of systems --from rather weakly correlated to strongy correlated-- as well as in terms of methods, from DFT calculations to combined LDA+DMFT calculations. We begin with a study on a selection of iron pnictides, a recently discovered family of high-temperature superconductors with varying degree of correlation strength, and show that their magnetic and optical properties can be assessed to some degree within DFT, despite the correlated nature of these systems. Next, extending our analysis to the inclusion of correlations in the framework of LDA+DMFT, we discuss the electronic structure of the iron pnictide LiFeAs which we find to be well described by Fermi liquid theory with regard to many of its properties, yet we see distinct changes in its Fermi surface upon inclusion of correlations. We continue the study of low-energy properties and specifically Fermi surfaces on two more iron pnictides, LaFePO and LiFeP, and predict a topology change of their Fermi surfaces due to the effect of correlations, with possible implications for their superconducting properties. In our last study, we close the circle by presenting LDA+DMFT calculations on an organic molecular crystal on the verge of a Mott metal-insulator transition; there, we find the spectral and optical properties to display signatures of strong electronic correlations beyond Fermi liquid theory.

Verification of Monte Carlo transport codes by activation experiments

Vera Chetvertkova — Fri, 04 Jan 2013 11:21:47 +0100

With the increasing energies and intensities of heavy-ion accelerator facilities, the problem of an excessive activation of the accelerator components caused by beam losses becomes more and more important. Numerical experiments using Monte Carlo transport codes are performed in order to assess the levels of activation. The heavy-ion versions of the codes were released approximately a decade ago, therefore the verification is needed to be sure that they give reasonable results. Present work is focused on obtaining the experimental data on activation of the targets by heavy-ion beams. Several experiments were performed at GSI Helmholtzzentrum für Schwerionenforschung. The interaction of nitrogen, argon and uranium beams with aluminum targets, as well as interaction of nitrogen and argon beams with copper targets was studied. After the irradiation of the targets by different ion beams from the SIS18 synchrotron at GSI, the γ-spectroscopy analysis was done: the γ-spectra of the residual activity were measured, the radioactive nuclides were identified, their amount and depth distribution were detected. The obtained experimental results were compared with the results of the Monte Carlo simulations using FLUKA, MARS and SHIELD. The discrepancies and agreements between experiment and simulations are pointed out. The origin of discrepancies is discussed. Obtained results allow for a better verification of the Monte Carlo transport codes, and also provide information for their further development. The necessity of the activation studies for accelerator applications is discussed. The limits of applicability of the heavy-ion beam-loss criteria were studied using the FLUKA code. FLUKA-simulations were done to determine the most preferable from the radiation protection point of view materials for use in accelerator components.

Hagedorn states and thermalization : XLIX International Winter Meeting on Nuclear Physics, 24 - 28 January 2011, Bormio, Italy

Carsten Greiner; Jacquelyn Noronha-Hostler; Jorge Noronha — Mon, 17 Dec 2012 16:38:29 +0100

In recent years, Hagedorn states have been used to explain the equilibrium and transport properties of a hadron gas close to the QCD critical temperature. These massive resonances are shown to lower h/s to near the AdS/CFT limit close to the phase transition. A comparison of the Hagedorn model to recent lattice results is made and it is found that the hadrons can reach chemical equilibrium almost immediately, well before the chemical freeze-out temperatures found in thermal fits for a hadron gas without Hagedorn states.

Direct photon emission in heavy ion collisions from microscopic transport theory and fluid dynamics : XLVIII International Winter Meeting on Nuclear Physics, BORMIO2010, January 25 - 29, 2010, Bormio, Italy

Björn Bäuchle; Marcus Bleicher — Mon, 17 Dec 2012 16:15:29 +0100

Direct photon emission in heavy-ion collisions is calculated within a relativistic micro+macro hybrid model and compared to the microscopic transport model UrQMD. In the hybrid approach, the high-density part of the collision is calculated by an ideal 3+1-dimensional hydrodynamic calculation, while the early (pre-equilibrium-) and late (rescattering-) phase are calculated with the transport model. Different scenarios of the transition from the macroscopic description to the transport model description and their effects are studied. The calculations are compared to measurements by the WA98-collaboration and predictions for the future CBM-experiment are made.

Implications on the collision dynamics via azimuthal sensitive HBT from UrQMD : the Seventh Workshop on Particle Correlations and Femtoscopy, September 20 - 24 2011, University of Tokyo, Japan

Gunnar Gräf; Elliot Mount; Michael Annan Lisa; Marcus Bleicher — Mon, 17 Dec 2012 16:10:14 +0100

We explore the shape and orientation of the freezeout region of non-central heavy ion collisions. For this we fit the freezeout distribution with a tilted ellipsoid. The resulting tilt angle is compared to the same tilt angle extracted via an azimuthally sensitive HBT analysis. This allows to access the tilt angle experimentally, which is not possible directly from the freezeout distribution. We also show a systematic study on the system decoupling time dependence on dNch/dh, using HBT results from the UrQMD transport model. In this study we found that the decoupling time scales with (dNch/dh)1/3 within each energy, but the scaling is broken across energies.

Strong coupling expansion for Yang-Mills theory at finite temperature

Jens Langelage; Gernot Münster; Owe Philipsen — Mon, 17 Dec 2012 15:55:25 +0100

Euclidean strong coupling expansion of the partition function is applied to lattice Yang-Mills theory at finite temperature, i.e. for lattices with a compactified temporal direction. The expansions have a finite radius of convergence and thus are valid only for b

Towards corrections to the strong coupling limit of staggered lattice QCD : the XXIX International Symposium on Lattice Field Theory - Lattice 2011, July 10 - 16, 2011, Squaw Valley, Lake Tahoe, California

Mon, 17 Dec 2012 15:48:10 +0100

We report on the first steps of an ongoing project to add gauge observables and gauge corrections to the well-studied strong coupling limit of staggered lattice QCD, which has been shown earlier to be amenable to numerical simulations by the worm algorithm in the chiral limit and at finite density. Here we show how to evaluate the expectation value of the Polyakov loop in the framework of the strong coupling limit at finite temperature, allowing to study confinement properties along with those of chiral symmetry breaking. We find the Polyakov loop to rise smoothly, thus signalling deconfinement. The non-analytic nature of the chiral phase transition is reflected in the derivative of the Polyakov loop. We also discuss how to construct an effective theory for non-zero lattice coupling, which is valid to O(b).

Screened perturbation theory for 3d Yang-Mills theory and the magnetic modes of hot QCD : International Workshop on QCD Green’s Functions, Confinement, and Phenomenology - QCD-TNT09, September 07 - 11 2009, ECT Trento, Italy

Owe Philipsen; Daniel Bieletzki; York Schröder — Mon, 17 Dec 2012 15:43:14 +0100

Perturbation theory for non-abelian gauge theories at finite temperature is plagued by infrared divergences which are caused by magnetic soft modes ~ g2T, corresponding to gluon fields of a 3d Yang-Mills theory. While the divergences can be regulated by a dynamically generated magnetic mass on that scale, the gauge coupling drops out of the effective expansion parameter requiring summation of all loop orders for the calculation of observables. Some gauge invariant possibilities to implement such infrared-safe resummations are reviewed. We use a scheme based on the non-linear sigma model to estimate some of the contributions ~ g6 of the soft magnetic modes to the QCD pressure through two loops. The NLO contribution amounts to ~ 10% of the LO, suggestive of a reasonable convergence of the series.

Lattice calculations at non-zero chemical potential: the QCD phase diagram

Owe Philipsen — Mon, 17 Dec 2012 15:39:56 +0100

The so-called sign problem of lattice QCD prohibits Monte Carlo simulations at finite baryon density by means of importance sampling. Over the last few years, methods have been developed which are able to circumvent this problem as long as the quark chemical potential is m=T <~1. After a brief review of these methods, their application to a first principles determination of the QCD phase diagram for small baryon densities is summarised. The location and curvature of the pseudo-critical line of the quark hardon transition is under control and extrapolations to physical quark masses and the continuum are feasible in the near future. No definite conclusions can as yet be drawn regarding the existence of a critical end point, which turns out to be extremely quark mass and cut-off sensitive. Investigations with different methods on coarse lattices show the lightmass chiral phase transition to weaken when a chemical potential is switched on. If persisting on finer lattices, this would imply that there is no chiral critical point or phase transition for physical QCD. Any critical structure would then be related to physics other than chiral symmetry breaking.

Towards a determination of the chiral critical surface of QCD

Owe Philipsen — Mon, 17 Dec 2012 15:36:56 +0100

The chiral critical surface is a surface of second order phase transitions bounding the region of first order chiral phase transitions for small quark masses in the fmu;d;ms;mg parameter space. The potential critical endpoint of the QCD (T;m)-phase diagram is widely expected to be part of this surface. Since for m = 0 with physical quark masses QCD is known to exhibit an analytic crossover, this expectation requires the region of chiral transitions to expand with m for a chiral critical endpoint to exist. Instead, on coarse Nt = 4 lattices, we find the area of chiral transitions to shrink with m, which excludes a chiral critical point for QCD at moderate chemical potentials mB < 500 MeV. First results on finer Nt = 6 lattices indicate a curvature of the critical surface consistent with zero and unchanged conclusions. We also comment on the interplay of phase diagrams between the Nf = 2 and Nf = 2+1 theories and its consequences for physical QCD.

The finite-temperature phase structure of lattice QCD with twisted-mass Wilson fermions

Mon, 17 Dec 2012 15:33:45 +0100

We report progress in our exploration of the finite-temperature phase structure of two-flavour lattice QCD with twisted-mass Wilson fermions and a tree-level Symanzik-improved gauge action for a temporal lattice size Nt = 8. Extending our investigations to a wider region of parameter space we gain a global view of the rich phase structure. We identify the finite temperature transition/ crossover for a non-vanishing twisted-mass parameter in the neighbourhood of the zerotemperature critical line at sufficiently high b . Our findings are consistent with Creutz’s conjecture of a conical shape of the finite temperature transition surface. Comparing with NLO lattice cPT we achieve an improved understanding of this shape.

Exploring the QCD phase diagram

Owe Philipsen — Mon, 17 Dec 2012 15:28:32 +0100

Lattice simulations employing reweighting and Taylor expansion techniques have predicted a (m;T)-phase diagram according to general expectations, with an analytic quark-hadron crossover at m =0 turning into a first order transition at some critical chemical potential mE. By contrast, recent simulations using imgainary m followed by analytic continuation obtained a critical structure in the fmu;d;ms;T;mg parameter space favouring the absence of a critical point and first order line. I review the evidence for the latter scenario, arguing that the various raw data are not inconsistent with each other. Rather, the discrepancy appears when attempting to extract continuum results from the coarse (Nt =4) lattices simulated so far, and can be explained by cut-off effects. New (as yet unpublished) data are presented, which for Nf = 3 and on Nt = 4 confirm the scenario without a critical point. Moreover, simulations on finer Nt = 6 lattices show that even if there is a critical point, continuum extrapolation moves it to significantly larger values of mE than anticipated on coarse lattices.

Twisted mass QCD at finite temperature

Mon, 17 Dec 2012 15:24:59 +0100

We discuss the use of Wilson fermions with twisted mass for simulations of QCD thermodynamics. As a prerequisite for a future analysis of the finite-temperature transition making use of automatic O(a) improvement, we investigate the phase structure in the space spanned by the hopping parameter k , the coupling b , and the twisted mass parameter m. We present results for Nf = 2 degenerate quarks on a 163×8 lattice, for which we investigate the possibility of an Aoki phase existing at strong coupling and vanishing m, as well as of a thermal phase transition at moderate gauge couplings and non-vanishing m.

QCD equation of state and dark matter

Mark Hindmarsh; Owe Philipsen — Mon, 17 Dec 2012 15:14:56 +0100

The QCD equation of state is not often discussed in cosmology. However, the relic density of weakly interacting massive particles (WIMPs) depends on the entropy and the expansion rate of the Universe when they freeze out, at a temperature in the range 400 MeV – 40GeV, where QCD corrections are still important. We use recent analytic and lattice calculations of the QCD pressure to produce a new equation of state suitable for use in relic density calculations. As an example, we show that relic densities calculated by the dark matter package DarkSUSY receive corrections of several per cent, within the observational accuracy of the Planck CMB mission, due for launch in 2007.

The QCD phase diagram at zero and small baryon density

Owe Philipsen — Mon, 17 Dec 2012 14:55:29 +0100

I review recent developments in determining the QCD phase diagram by means of lattice simulations. Since the invention of methods to side-step the sign problem a few years ago, a number of additional variants have been proposed, and progress has been made towards understanding some of the systematics involved. All available techniques agree on the transition temperature as a function of density in the regime mq/T <~1. There are by now four calculations with signals for a critical point, two of them at similar parameter values and with consistent results. However, it also emerges that the location of the critical point is exceedingly quark mass sensitive. At the same time sizeable finite volume, cut-off and step size effects have been uncovered, demanding additional investigations with exact algorithms on larger and finer lattices before quantitative conclusions can be drawn. Depending on the sign of these corrections, there is ample room for the eventual phase diagram to look as expected or also quite different, with no critical point at all.