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Institute
Machine learning entails a broad range of techniques that have been widely used in Science and Engineering since decades. High-energy physics has also profited from the power of these tools for advanced analysis of colliders data. It is only up until recently that Machine Learning has started to be applied successfully in the domain of Accelerator Physics, which is testified by intense efforts deployed in this domain by several laboratories worldwide. This is also the case of CERN, where recently focused efforts have been devoted to the application of Machine Learning techniques to beam dynamics studies at the Large Hadron Collider (LHC). This implies a wide spectrum of applications from beam measurements and machine performance optimisation to analysis of numerical data from tracking simulations of non-linear beam dynamics. In this paper, the LHC-related applications that are currently pursued are presented and discussed in detail, paying also attention to future developments.
Nowadays, teachers are facing a more and more digitized world, as digital tools are being used by their students on a daily basis. This requires digital competencies in order to react in a professional manner to individual and societal challenges and to teach the students a purposeful use of those tools. Regarding the subject (e.g., STEM), this purpose includes specific content aspects, like data processing, or modeling and simulations of complex scientific phenomena. Yet, both pre-service and experienced teachers often consider their digital teaching competencies insufficient and wish for guidance in this field. Especially regarding immersive tools like augmented reality (AR), they do not have a lot of experience, although their willingness to use those modern tools in their lessons is high. The digital tool AR can target another problem in science lessons: students and teachers often have difficulties with understanding and creating scientific models. However, these are a main part of the scientific way of acquiring knowledge and are therefore embedded in curricula. With AR, virtual visualizations of model aspects can be superimposed on real experimental backgrounds in real time. It can help link models and experiments, which usually are not part of the same lesson and are perceived differently by students. Within the project diMEx (digital competencies in modeling and experimenting), a continuing professional development (CPD) for physics teachers was planned and conducted. Secondary school physics educators were guided in using AR in their lessons and their digital and modeling competencies for a purposeful use of AR experiments were promoted. To measure those competencies, various instruments with mixed methods were developed and evaluated. Among others, the teachers’ digital competencies have been assessed by four experts with an evaluation matrix based on the TPACK model. Technological, technical and design aspects as well as the didactical use of an AR experiment were assessed. The teachers generally demonstrate a high level of competency, especially in the first-mentioned aspects, and have successfully implemented their learnings from the CPD in the (re)design of their AR experiments.
Focused electron-beam-induced deposition (FEBID) is a highly versatile direct-write approach with particular strengths in the 3D nanofabrication of functional materials. Despite its apparent similarity to other 3D printing approaches, non-local effects related to precursor depletion, electron scattering and sample heating during the 3D growth process complicate the shape-true transfer from a target 3D model to the actual deposit. Here, we describe an efficient and fast numerical approach to simulate the growth process, which allows for a systematic study of the influence of the most important growth parameters on the resulting shape of the 3D structures. The precursor parameter set derived in this work for the precursor Me3PtCpMe enables a detailed replication of the experimentally fabricated nanostructure, taking beam-induced heating into account. The modular character of the simulation approach allows for additional future performance increases using parallelization or drawing on the use of graphics cards. Ultimately, beam-control pattern generation for 3D FEBID will profit from being routinely combined with this fast simulation approach for optimized shape transfer.
We derive an expression for the tensor polarization of a system of massive spin-1 particles in a hydrodynamic framework. Starting from quantum kinetic theory based on the Wigner-function formalism, we employ a modified method of moments which also takes into account all spin degrees of freedom. It is shown that the tensor polarization of an uncharged fluid is determined by the shear-stress tensor. In order to quantify this novel polarization effect, we provide a formula which can be used for numerical calculations of vector-meson spin alignment in relativistic heavy-ion collisions.
In this dissertation, we look at environmental effects in extreme and intermediate mass ratio inspirals into massive black holes. In these systems, stellar mass compact objects orbit massive black holes and lose orbital energy due to gravitational wave emission and other dissipative forces. We explore environmental interactions with dark matter spikes, stellar distributions, accretion disks, and combine and compare them. We discuss the existence and properties of dark matter spikes in the presence of these environmental effects. The signatures of the environmental effects, such as the phase space flow, dephasing, deshifting of the periapse, and alignment with accretion disks, are examined. These signatures are quantified in isolated spike systems, in dry, and in wet inspirals. We generally find dark matter effects to be subdominant to the other environmental effects, but their impact on the waveform is still observable and identifiable. Lastly, the rates of inspirals and the impact of spikes are estimated. All of these results are obtained with the help of a code imripy that is published alongside. If dark matter spikes exist, they should be observable with space-based gravitational wave observatories.
During the co-translational assembly of protein complexes, a fully synthesized subunit engages with the nascent chain of a newly synthesized interaction partner. Such events are thought to contribute to productive assembly, but their exact physiological relevance remains underexplored. Here, we examine structural motifs contained in nucleoporins for their potential to facilitate co-translational assembly. We experimentally test candidate structural motifs and identify several previously unknown co-translational interactions. We demonstrate by selective ribosome profiling that domain invasion motifs of beta-propellers, coiled-coils, and short linear motifs may act as co-translational assembly domains. Such motifs are often contained in proteins that are members of multiple complexes (moonlighters) and engage with closely related paralogs. Surprisingly, moonlighters and paralogs assemble co-translationally in only some but not all of the relevant biogenesis pathways. Our results highlight the regulatory complexity of assembly pathways.
We fabricated memristive devices using focused electron beam-induced deposition (FEBID) as a direct-writing technique employing a Pt/TiO2/Pt sandwich layer device configuration. Pinching in the measured current-voltage characteristics (i-v), the characteristic fingerprint of memristive behavior was clearly observed. The temperature dependence was measured for both high and low resistive states in the range from 290 K down to about 2 K, showing a stretched exponential behavior characteristic of Mott-type variable-range hopping. From this observation, a valence change mechanism of the charge transport inside the TiO2 layer can be deduced.
The photoelectric effect describes the ejection of an electron upon absorption of one or several photons. The kinetic energy of this electron is determined by the photon energy reduced by the binding energy of the electron and, if strong laser fields are involved, by the ponderomotive potential in addition. It has therefore been widely taken for granted that for atoms and molecules, the photoelectron energy does not depend on the electron’s emission direction, but theoretical studies have questioned this since 1990. Here, we provide experimental evidence that the energies of photoelectrons emitted against the light propagation direction are shifted toward higher values, while those electrons that are emitted along the light propagation direction are shifted to lower values. We attribute the energy shift to a nondipole contribution to the ponderomotive potential that is due to the interaction of the moving electrons with the incident photons.
Die Arbeit behandelt die Messung von Photonen mit Teilchendetektoren, die auf digitalen Silizium-Pixelsensoren basieren. Diskutiert werden zwei wesentliche Schritte in den Upgrade-Programmen des ALICE-Experiments am CERN-LHC:
1. FOCAL-Detektor-Upgrade (2027): Untersuchung der Detektorantwort des elektromagnetischen Pixel-Kalorimeters EPICAL-2 und der Form elektromagnetischer Schauer durch Teststrahl-Messungen und Monte Carlo Simulationen.
2. ALICE 3-Upgrade (2035): Simulationsstudien zum Untergrund in der Messung von Photonen mit sehr kleinem Transversalimpuls.
Teil 1: Performance des elektromagnetischen Pixel-Kalorimeters EPICAL-2
Detektordesign und Testmessungen: EPICAL-2, ein SiW-Sandwich-Design-Kalorimeter mit ALPIDE Sensoren, besitzt eine Tiefe von ca. 20 Strahlungslängen und etwa 25 Millionen Pixel. Testmessungen wurden an der Universität Utrecht (kosmische Myonen) sowie am DESY und CERN-SPS (Elektronen) durchgeführt.
Simulation und Validierung: Das EPICAL-2 wird im Simulationspaket Allpix2 implementiert, um die Testmessungen zu validieren und das Detektorverhalten zu untersuchen. Systematische Variationen bestätigen die Stabilität und Reproduzierbarkeit der Simulation.
Datenaufbereitung und Schauerprofile: Im Rahmen der Datenanalyse werden fehlerhafte Pixel ausgeschlossen, Pixel-Treffer zu Clustern gruppiert, Chips kalibriert und der Strahlwinkel korrigiert. Das longitudinale Profil elektromagnetischer Schauer zeigt, dass das Schauermaximum in der Simulation etwas tiefer liegt als in den Testdaten, was auf zusätzliches Material oder eine unvollständige Beschreibung der Schauerentwicklung in der Simulation zurückzuführen sein könnte. Das laterale Profil zeigt, dass eine Schauertrennung im Millimeter-Bereich möglich ist.
Energieantwort und -auflösung: Die nicht-lineare Energieantwort wird sowohl in Testdaten als auch in Simulationen beobachtet. Die Energieauflösung des EPICAL-2 für Cluster ist besser als für Pixeltreffer und vergleichbar mit dem analogen CALICE-Prototypen. Simulationen ohne Strahlenergie-Fluktuationen zeigen eine bessere Energieauflösung als in den Testdaten.
Teil 2: Untergrund in der Messung von Photonen in ALICE 3
Simulationssetup: Die ALICE 3-Detektorgeometrie wird in GEANT4 implementiert, um den Untergrund in der Messung weicher Photonen zu untersuchen. Simulationen mit PYTHIA und GEANT4 zeigen, dass der Untergrund hauptsächlich aus Zerfallsphotonen und Photonen aus externer Bremsstrahlung besteht.
Ergebnisse der Untergrundstudien: Der Untergrund durch Photonen aus externer Bremsstrahlung dominiert und liegt im Akzeptanzbereich des FCT um einen Faktor von 5 bis 10 über dem theoretischen Signal weicher Photonen. In der Simulation wird das Material zu 8%—14% X0 in ALICE 3 bestimmt, wobei bereits bei 5% X0 der Untergrund genauso stark ist wie das erwartete Signal.
Möglichkeiten zur Untergrundreduzierung: Untersuchungen zeigen, dass ein Elektron-Veto das Signal-zu-Untergrund-Verhältnis um den Faktor 30 verbessern und eine Materialreduktion durch ein optimiertes Strahlrohr um den Faktor 7.
Die Ergebnisse des ersten Teils dieser Arbeit demonstrieren insgesamt die gute Performance des EPICAL-2 in Bezug auf die Energiemessung und die Bestimmung der Schauerform. Darüber hinaus unterstützen sie den Einsatz digitaler Kalorimeter im FOCAL-Upgrade des ALICE-Experiments und zeigen das Potenzial der digitalen Kalorimetertechnologie für zukünftige Hochenergiephysik-Experimente.
Die Ergebnisse des zweiten Teils dieser Arbeit liefern einen wesentliche Beitrag zum geplanten ALICE 3-Upgrade. Weiterhin veranschaulichen sie, wie ein Elektron-Veto und die Reduzierung des Materials zusammen eine vielversprechende Messstrategie bilden können.
The thermodynamic properties of the interacting particle–antiparticle boson system at high temperatures and densities were investigated within the framework of scalar and thermodynamic mean-field models. We assume isospin (charge) density conservation in the system. The equations of state and thermodynamic functions are determined after solving the self-consistent equations. We study the relationship between attractive and repulsive forces in the system and the influence of these interactions on the thermodynamic properties of the bosonic system, especially on the development of the Bose–Einstein condensate. It is shown that under “weak” attraction, the boson system has a phase transition of the second order, which occurs every time the dependence of the particle density crosses the critical curve or even touches it. It was found that with a “strong” attractive interaction, the system forms a Bose condensate during a phase transition of the first order, and, despite the finite value of the isospin density, these condensate states are characterized by a zero chemical potential. That is, such condensate states cannot be described by the grand canonical ensemble since the chemical potential is involved in the conditions of condensate formation, so it cannot be a free variable when the system is in the condensate phase.
The main focus of this thesis is the application of the nonperturbative Functional Renormalization Group (FRG) to the study of low-energies effective models for Quantum Chromodynamics (QCD). The study of effective field theories and models is crucial for our understanding of physics, especially when we deal with fundamental interaction theories like QCD. In particular, the ultimate goal is the understanding of the critical properties of these models in such a way that we can have an insight on the actual critical phenomena of QCD, with a special focus on its chiral phase transition. The choice of the FRG method derives from the fact that it belongs to the class of functional non-perturbative methods and has also the advantage of linking physics at different energy scales. These features make FRG perfectly compatible with the task of studying non-perturbative phenomena and in particular phase transitions, like the ones expected for strongly interacting matter. However, the functional nature of the FRG approach and of the Wetterich equation has a consequence that its exact resolution is hardly possible, and an ansatz for the effective action is generally needed. In this work we choose to adopt the local-potential approximation (LPA), which prescribes to stop at zeroth order in the expansion in derivative operators of the quantum effective action, including only the quantum effective potential. In this work we exploited the key observation that the FRG flow equation can be cast, for specific models and truncation schemes, in the form of an advection-diffusion, possibly with a source term. This type of equation belongs to the class of problems faced in the context of viscous hydrodynamics. Therefore, an innovative approach to the solution of the FRG flow equation consists in the choice of a method developed specifically for the resolution of this class of hydrodynamic equations. In particular, the Kurganov-Tadmor finite-volume scheme is adopted. Throughout this work we apply this scheme to the study of different physical systems, showing the reliability and the flexibility of this approach.
In the first part of the thesis, we discuss the well-known O(N) model, using the hydrodynamic formulation to solve the FRG flow equation in the LPA truncation. We focus on the study of the critical behaviour of the system and calculate the corresponding critical exponents. Particular attention is given to the error estimation in the extraction of critical exponents, which is a needed and not widely explored aspect. The results are well compatible with others in the literature, obtained with different perturbative and nonperturbative methods, which validates the procedure. In the second part of the thesis, we introduce the quark-meson model as a low-energy effective model for QCD, with a specific focus on its chiral symmetry-breaking pattern and the subsequent dynamical quark-mass generation. The LPA flow equation is of the advection-diffusion type, with an extra source contribution which is due to the inclusion of fermionic degrees of freedom. We thus adopt the developed numerical techniques to derive the phase diagram of the model, which is in agreement with the one obtained with other techniques in the literature.
We also follow another possible way for the study of the critical properties of the quark-meson model: the so-called thermodynamic geometry. This approach is based on the interpretation of the parameter space of the system as a differential manifold. One can then obtain relevant information about the phase transitions from the Ricci scalar. We studied the chiral crossover investigating the behavior of the Ricci scalar up to the critical point, featuring a peaking behavior in the presence of the crossover. We then repeated this analysis in the chiral limit, where the phase transition is expected to be of second order. Via this geometric technique it is possible to have a different view on the chiral phase transition of QCD. This is the case since this approach is based on the calculation of quantities which are influenced by higher-order momenta of the thermodynamic potential, thus allowing for a more comprehensive analysis of the phase transition.
Finally, we exploit the numerical advancement to face the issue of the regulator choice in the FRG calculations. This is one of the most delicate issues which arise when using approximations to solve the FRG flow equation and deserves extensive investigation. In particular, we performed a vacuum parameter study and used the RG consistency requirement to determine the impact of the choice of the regulator on the physical observables and on the phase diagram of the model. Via this study we develop a systematic method to comparison the results obtained via different regulators. We show the importance of the choice of an appropriate UV cutoff in the determination of UV-independent IR observables and, consequently, the impact on the latter that the truncation of the effective average action and the choice of the regulator have.
Alternating acquisition of background and sample spectra is often employed in conventional Fourier-transform infrared spectroscopy or ultraviolet–visible spectroscopy for accurate background subtraction. For example, for solvent background correction, typically a spectrum of a cuvette with solvent is measured and subtracted from a spectrum of a cuvette with solvent and solute. Ultrafast spectroscopies, though, come with many peculiarities that make the collection of well-matched, subtractable background and sample spectra challenging. Here, we present a demountable split-sample cell in combination with a modified Lissajous scanner to overcome these challenges. It allows for quasi-simultaneous measurements of background and sample spectra, mitigating the effects of drifts of the setup and maintaining the beam and sample geometry when swapping between background and sample measurements. The cell is moving between subsequent laser shots to refresh the excited sample volume. With less than 45 μl of solution for 150 μm optical thickness, sample usage is economical. Cell assembly is a key step and covered in an illustrated protocol.
This thesis is concerned with the investigation of static and dynamic properties of quantum Heisenberg paramagnets in the absence of a magnetic field and therefore for vanishing magnetization. For this purpose a new formulation of the spin functional renormalization group (SFRG) is employed. The first manifestations of the SFRG were developed by Krieg and Kopietz, motivated by the FRG approach to ordinary field theories and the older works of Vaks, Larkin and Pikin on diagrammatic methods for spin operators.
The main idea is to study quantum spin systems by considering the evolution of correlation functions under a continuous deformation of the interaction between magnetic moments, starting from a solvable limit. This leads to nonperturbative results for quantities like the spin-spin correlation function. After a basic introduction to the phenomena and concomitant problems discussed in this thesis, a detailed description of the SFRG method in its initial formulation is given in the second chapter. We start with the generating functional of connected imaginary-time spin-correlation functions GΛ [h], for which an exact flow equation is derived. A particular issue, already pointed out by Krieg and Kopietz, arises here, namely the singular non-interacting limit of its subtracted Legendre transform ΓΛ [m]. As a consequence the initial condition of that functional does not have a proper series expansion in powers of m. This prevents us from working directly within a pure one-particle irreducible (1-PI) parametrization of the correlation functions, as is often done in the context of field theories. Thus motivated, we develop a workaround explicitly tailored to paramagnets, which provides us with a functional that has a well-behaved Legendre transform. The new approach is based on a different treatment of fluctuations at zero and finite frequencies, analogous to a previous hybrid formulation for the symmetry-broken phase. Certain properties, considered to be highly relevant for isotropic paramagnets, as well as previous observations, already made in the study of simpler spin systems like the Ising model, serve as additional justifications for choosing this construction.
In the third chapter our new method is assessed by calculating the dynamic susceptibility G(k, iω) and thus the dynamic structure factor S(k, ω) in the symmetric phase. For this purpose an approximate integral equation for the dynamic polarization function Π̃(k, iω) was derived. This equation results from a truncation of the hierarchy of flow equations and contains static quantities, that are assumed to be known from another source. Our first application is the high-temperature limit T → ∞ in d ≤ 3 dimensions. Salient features, believed to be part of the spin dynamics in isotropic Heisenberg magnets are also exhibited by our solution, like (anomalous) diffusion in a suitable hydrodynamic limit. Moreover we obtain the same order of magnitude for the diffusion coefficient D as in experiments and other theoretical calculations. Other aspects do not entirely agree with previous approaches.
Afterwards we continue by investigating systems close to the critical point Tc. Dynamic scaling forms for Π̃(k, iω) and S(k, ω), which, like spin diffusion, are postulated on the basis of quite general physical arguments, are reproduced. Agreement of the line-shapes 2with neutron scattering experiments at T = Tc is found to be satisfying, with deviations for ω → 0, that may be attributed to the simplicity of the approximation, like at infinite temperature.
Finally, we focus our attention on the thermodynamic properties of isotropic Heisenberg paramagnets by calculating the static susceptibility G(k). For this purpose we employ simple truncation schemes of the flow equations for the static self-energy ΣΛ (k) and four-spin vertex ΓΛ , together with a basic ansatz for the dynamic polarization Π̃(k, iω) in quantum systems. As a result we obtain transition temperatures Tc of three-dimensional nonfrustrated magnets within an accuracy of 5 percent compared to established benchmark values from Quantum Monte Carlo and high temperature expansion series. We conclude this chapter by giving an outlook on the application of our method to frustrated systems, which may require a combined non-trivial calculation of static and dynamic properties.
Efficient modeling and mitigation of quadrupole errors in synchrotrons and their beam transfer lines
(2023)
This thesis investigates the problem of estimating quadrupole errors on synchrotrons as well as how to minimize the influence of quadrupole errors for beam transfer lines (beamlines). It emphasizes the importance to treat possible error sources in all parts of an accelerator in order to provide constantly high beam quality to the experimental stations. While the presented methods have been investigated by using the example of the SIS18 synchrotron and the HEST beamlines at GSI Helmholtz Centre for Heavy Ion Research, they are equally relevant for the future synchrotrons and beamlines of the Facility for Antiproton and Ion Research in Europe (FAIR).
Part 1 discusses the problem of estimating quadrupole errors via orbit response measurements at synchrotrons. An emphasis is put on investigating the influence of the availability of steerer magnets and beam position monitors (BPMs) on the solvability of the inverse problem as well as on the propagation of measurement uncertainty for the estimation of quadrupole errors. The problem is approached via analytical considerations as well as via dedicated simulation studies. By developing an analytical expression for the Jacobian matrix, the theoretical boundaries for the solvability of the inverse problem are derived. Moreover, it is shown that the analytical expressions for the Jacobian matrix can be used during the fitting procedure to achieve a significant improvement in the computational efficiency by a factor $N_{steerers} \times N_{quadrupoles}$, where $N$ denotes the number of lattice elements of the respective type. The presented results are tested via dedicated measurements at the SIS18 synchrotron.
Part 2 discusses – complementary to part 1 – the influence of quadrupole errors in beam transfer lines with respect to the beam quality requirements given by the experimental stations. A preventive approach is presented which allows to minimize the influence of possible quadrupole errors on the degradation of beam quality. By identifying and selecting robust quadrupole configurations, a stable operation of the beamline can be enabled and the time needed by operators to readjust the beamline parameters can be reduced. The concept of beamline robustness is developed and is studied with the help of dedicated simulations. The simulation results are used to identify certain properties that distinguish robust from nonrobust quadrupole configurations. Also, various methods for improving the computational process of identifying robust quadrupole configurations are presented. The methods and results are tested via dedicated measurements at two different beamlines at GSI Helmholtz Centre for Heavy Ion Research and at Forschungszentrum Jülich.
The gas-phase reaction of O + H₃⁺ has two exothermic product channels: OH+ + H2 and H2O+ + H. In the present study, we analyze experimental data from a merged-beams measurement to derive thermal rate coefficients resolved by product channel for the temperature range from 10 to 1000 K. Published astrochemical models either ignore the second product channel or apply a temperature-independent branching ratio of 70% versus 30% for the formation of OH+ + H2 versus H2O+ + H, respectively, which originates from a single experimental data point measured at 295 K. Our results are consistent with this data point, but show a branching ratio that varies with temperature reaching 58% versus 42% at 10 K. We provide recommended rate coefficients for the two product channels for two cases, one where the initial fine-structure population of the O(3PJ) reactant is in its J = 2 ground state and the other one where it is in thermal equilibrium.
The time-dependent Schrödinger equation for quadratic Hamiltonians has Gaussian wave packets as exact solutions. For the parametric oscillator with frequency ω(t), the width of these wave packets must be time-dependent. This time-dependence can be determined by solving a complex nonlinear Riccati equation or an equivalent real nonlinear Ermakov equation. All quantum dynamical properties of the system can easily be constructed from these solutions, e.g., uncertainties of position and momentum, their correlations, ground state energies, etc. In addition, the link to the corresponding classical dynamics is supplied by linearizing the Riccati equation to a complex Newtonian equation, actually representing two equations of the same kind: one for the real and one for the imaginary part. If the solution of one part is known, the missing (linear independent) solution of the other can be obtained via a conservation law for the motion in the complex plane. Knowing these two solutions, the solution of the Ermakov equation can be determined immediately plus the explicit expressions for all the quantum dynamical properties mentioned above. The effect of a dissipative, linear velocity dependent friction force on these systems is discussed.
The theoretical and experimental investigation of exotic hadrons like tetraquarks is an important branch of modern elementary particle physics. In this thesis I investigate different four-quark systems using lattice QCD and search for evidence of stable tetraquark states or resonances.
Lattice QCD as a non-perturbative approach to QCD allows an accurate and reliable determination of the masses of strongly bound hadrons.
However, most tetraquarks appear as weakly bound states or resonances, which makes a theoretical investigation using lattice QCD difficult due to the finite spatial volume. A rigorous treatment of such systems is feasible using the so-called Lüscher method. This allows to calculate the scattering amplitude based on the finite-volume energy spectrum determined in a lattice QCD calculation. Similarly to the analysis of experimental data, this scattering amplitude can be used to determine the binding energies of bound states or the masses and decay widths of resonances in the infinite volume.
In my work I calculate the low-energy energy spectra of different four-quark systems and use - if necessary - the Lüscher method to determine the masses of potential tetraquark states.
I focus on systems consisting of two heavy antiquarks and two light quarks, where at least one of the heavy antiquarks is a bottom quark.
Even though such tetraquarks have not yet been experimentally detected, they are considered promising candidates for particles that are stable with respect to the strong interaction.
A decisive step for successfully calculating low-lying energy levels for such four-quark systems is a carefully chosen set of creation operators, which represent the physical states most accurately. In addition to operators that generate a local structure where all four quarks are located at the same space-time point, I also use so-called scattering operators that resemble two spatially separated mesons. These scattering operators turned out to be relevant for successfully determining the lowest energy levels and are therefore essential, especially if a Lüscher analysis is carried out.
In my work, I considered two different lattice setups to study the four-quark systems $\bar{b}\bar{b}ud$ with $I(J^P)=0(1^+) $, $\bar{b}\bar{b}us$ with $J^P=1^+ $ and $\bar{b}\bar{c}ud$ with $I(J^P)=0(0^+) $ and $I(J^P)=0(1^+) $ and to predict potential tetraquark states. In both setups, I considered scattering operators. While in the first setup I used them only as annihilation operators, in the second setup they were included both as creation and annihilation operators. Additionally, in the second lattice setup, I performed a simplified investigation of the $\bar{b}\bar{b}ud$ system with $I(J^P)=0(1^-) $, which is a potential candidate for a tetraquark resonance. The results of the investigation of the mentioned four-quark systems can be summarized as follows:
For the $ \bar{b}\bar{b}ud $ four-quark system with $ I(J^P)=0(1^+) $ I found a deeply bound ground state slightly more than $ 100\,\textrm{MeV} $ below the lowest meson-meson threshold. The existence of a corresponding $\bar{b}\bar{b}ud$ tetraquark in the infinite volume was confirmed using a Lüscher analysis and possible systematic errors due to the use of lattice QCD were taken into account.
Similar results were obtained for the $ \bar{b}\bar{b}us $ four-quark system with $ J^P=1^+ $. Again, I found a ground state well below the lowest meson-meson threshold, but slightly weaker bound than for the $ \bar{b}\bar{b}ud $ system. Effects due to the finite volume turned out to be negligible for this system, as already predicted for the $ \bar{b}\bar{b}ud $ system. \item For the $ \bar{b}\bar{c}ud $ four-quark systems with $ (J^P)=0(0^+) $ and $ (J^P)=0(1^+) $ I was able to rule out the existence of a deeply bound tetraquark states based on the energy spectrum in the finite volume. However, by means of a scattering analysis using the Lüscher method, I found evidence a broad resonance for both channels.
In the case of the $ \bar{b}\bar{b}ud $ four-quark system with $ I(J^P)=0(1^-) $, I could neither confirm the existence of a resonance, nor rule out its existence with certainty.
In particular, my investigations showed that the results of the two different lattice simulations are consistent. The theoretical prediction of the bound tetraquark states $\bar{b}\bar{b}ud$ and $\bar{b}\bar{b}us$ as well as the tetraquark resonances in the $\bar{b}\bar{c}ud$ system in this work represent an important contribution to the future experimental search for exotic hadrons and can support the discovery of previously unobserved particles.
ATP-binding cassette (ABC) transporters shuttle diverse substrates across biological membranes. They play a role in many physiological processes but are also the reason for antibiotic resistance of microbes and multi drug resistance in cancer, and their dysfunction can lead to serious diseases. Transport is achieved through an ATP-driven closure of the two nucleotide binding sites (NBSs) which induces a transition between an inward-facing (IF) and an outward-facing (OF) conformation of the connected transmembrane domains (TMDs). In contrast to this forward transition, the reverse transition (OF-to-IF) that involves Mg2+-dependent ATP hydrolysis and release is less understood. This is particularly relevant for heterodimeric ABC transporters with asymmetric NBSs. These transporters possess an ATPase active consensus NBS (c-NBS) and a degenerate NBS (d-NBS) with little or no ATPase activity.
Crucial details regarding function and mechanism of the transport cycle remain elusive.
Here, these open questions were addressed using pulse electron-electron double resonance (PELDOR or DEER) spectroscopy of the heterodimeric ABC exporter TmrAB.
To better understand the transport cycle, the underlying kinetics of the conformational transitions need to be elucidated. By introducing paramagnetic nitroxide (NO) spin probes at key positions of TmrAB and employing time-resolved PELDOR spectroscopy, the forward transition could be followed over time and the rate constants for the conformational transition at the TMDs and NBSs were characterized.
The temperature dependence of these rate constants was further analyzed to determine for the first time the activation energy of conformational changes in a large membrane protein. For TMD opening and c-NBS dimerization, values of 75 ± 27 kJ/mol and 56 ± 3 kJ/mol, respectively were found. These values agree with reported activation energies of peptide transport and peptide dissociation in other ABC transporters, suggesting that the forward transition may be the rate-limiting step for substrate translocation.
The functional relevance of asymmetric NBSs is so far not well understood. By combining Mg2+-to-Mn2+ substitution with Mn2+-NO and NO-NO PELDOR spectroscopy, the binding of ATP-Mn2+, the conformation of the NBSs, and the conformation of the TMDs could be simultaneously monitored for the first time. These results reveal an asymmetric post-hydrolytic state. Time-resolved investigation showed that ATP hydrolysis at the active c-NBS triggers the reverse transition, whereas opening of the impaired d-NBS regulates the return to the IF conformation.
The Heidelberg Ion-Beam Therapy Centre (HIT) provides proton, helium, and carbon-ion beams with different energies and intensities for cancer treatment and oxygen-ion beams for experiments. For several experiments and possible future applications, such as helium ion beam radiography, a low-intensity ion beam monitor integrated into the dose delivery feedback system for the accelerator control is a necessary pre-requisite. The updated 2D prototype for this purpose consists of scintillating fibres with enhanced radiation hardness, silicon photomultipliers (SiPMs) to amplify the emitted light, and a dedicated front-end readout system (FERS) to process and record the generated signals. This setup was tested successfully on monitoring ion-beam position and profile horizontally and vertically, as well as the beam intensity, for all four ion types with energies from 50 to 430 MeV/u and intensities from 1E2 to 1E7 ions/s. Additionally, time-of-arrival (ToA) measurements on single ions have been successfully performed for a limited intensity range, allowing for ion tracking in a further update. This will reduce noise, and will also improve the accuracy and usability of ion radiography.
Measurement of the e+e−→π+π− cross section between 600 and 900 MeV using initial state radiation
(2016)
We extract the e+e− →π+π− cross section in the energy range between 600 and 900 MeV, exploiting the method of initial state radiation. A data set with an integrated luminosity of 2.93 fb−1 taken at a center-of-mass energy of 3.773 GeV with the BESIII detector at the BEPCII collider is used. The cross section is measured with a systematic uncertainty of 0.9%. We extract the pion form factor |Fπ|2 as well as the contribution of the measured cross section to the leading-order hadronic vacuum polarization contribution to (g−2)μ. We find this value to be aππ,LO μ (600–900 MeV) = (368.2 ±2.5stat±3.3sys) ·10−10, which is between the corresponding values using the BaBar or KLOE data.
Sparse sensor networks for Lamb wave-based structural health monitoring (SHM) can detect defects in plate-like structures. However, the limited number of sensor positions provides little information to characterize the unknown scatterer. This can be achieved by full wavefield analysis e.g. using Laser Doppler vibrometry measurements.
This paper proposes deconvolution processing that enhances the acoustic wavefield interpretation by increasing the temporal resolution of the underlying ultrasound signals. Applying this preprocessor to the whole wavefield allows improved non-destructive assessment of the defect. This approach is verified experimentally through a case study on an isotropic aluminum plate with four cracks.
The article presents the results of numerical and experimental investigations of guided wave propagation in aluminum plates with variable thickness. The shapes of plate surfaces have been specially designed and manufactured using a CNC milling machine. The shapes of the plates were defined by sinusoidal functions varying in phase shift, which forced the changes in thickness variability alongside the propagation path. The main aim of the study is to analyze the wave propagation characteristics caused by non-uniform thickness. In the first step, the influence of thickness variability on the time course of propagating waves has been analyzed theoretically. The study proves that the wave propagation signals can be determined based on knowledge about the statistical description of the specimen geometry. The histograms of thickness distribution together with the a priori knowledge of the dispersion curves were used to develop an iterative procedure assuming that the signal from the previous step becomes the excitation in the next step. Such an approach allowed for taking into account the complex geometry of the plate and rejecting the assumption about the constant average thickness alongside the propagation path. In consequence, it was possible to predict correctly the signal time course, as well as the time of flight and number of propagating wave modes in specimens with variable thickness. It is demonstrated that theoretical signals predicted in this way coincide well with numerical and experimental results. Moreover, the novel procedure allowed for the correct prediction of the occurrence of higher-order modes.
Das Heidelberger Ionenstrahl-Therapiezentrum (HIT) stellt Protonen-, Helium- und Kohlenstoff-Ionenstrahlen unterschiedlicher Energie und Intensität für die Krebsbehandlung und Sauerstoff-Ionenstrahlen für Experimente zur Verfügung. Der hierfür verwendete Beschleuniger ist darüber hinaus in der Lage auch Ionenstrahlintensitäten unterhalb der für Therapien verwendeten bereitzustellen. Allerdings ist das derzeit installierte Strahldiagnosesystems nicht in der Lage, das Strahlprofil bei solchen geringen Intensitäten (< 10^5 Ionen/s) zu messen. Dabei existieren mögliche medizinische Anwendung für diese niederintensiven Ionen-strahlen, wie beispielsweise eine neuartige und potentiell klinisch vorteilhafte Bildgebung: die Ionenradiographie. Eine essentielle Voraussetzung für diese und andere Anwendungen ist ein System zur Überwachung von Ionenstrahlen niedriger Intensität. Ein solches System wurde im Rahmen dieser Arbeit konzipiert, realisiert, getestet und optimiert.
Das Funktionsprinzip basiert auf szintillierenden Fasern, insbesondere solchen mit erhöhter Strahlungshärte für die Möglichkeit einer dauerhaften Platzierung im Therapiestrahl. Ein diese Fasern durchlaufendes Ion regt den darin enthaltenen Szintillator durch Stoßprozesse kurzzeitig an. Die dabei deponierte Energie wird anschließend in Form von Photonen wieder emittiert. Silizium-Photomultiplier sind an den Enden der Fasern montiert und wandeln die Photonensignale in verstärkte elektrische Impulse um. Diese Impulse werden von einer neuartigen und dedizierten Ausleseelektronik aufgezeichnet und verarbeitet. Ein Prototypaufbau, bestehend aus den genannten Teilen, wurde im Strahl getestet und kann das transversale Strahlprofil erfolgreich im Intensitätsbereich von 10^7 Ionen/s bis hinunter zu 10^2 Ionen/s aufzeichnen. Darüber hinaus konnte, durch die erfolgreiche Ankunftszeitmessung von einzelnen Ionen bis zu Intensitäten von 5*10^4 Ionen/s, ein Machbarkeitsnachweis für die Messung der Spur von einzelnen Teilchen erbracht werden.
The strong force is one of the four fundamental interactions, and the theory of it is called Quantum Chromodynamics (QCD). A many-body system of strongly interacting particles (QCD matter) can exist in different phases depending on temperature (T) and baryonic chemical potential (µB). The phases and transitions between them can be visualized as µB−T phase diagram. Extraction of the properties of the QCD matter, such as compressibility, viscosity and various susceptibilities, and its Equation of State (EoS) is an important aspect of the QCD matter study. In the region of near-zero baryonic chemical potential and low temperatures the QCD matter degrees of freedom are hadrons, in which quarks and gluons are confined, while at higher temperatures partonic (quarks and gluons) degrees of freedom dominate. This partonic (deconfined) state is called quark-gluon plasma (QGP) and is intensively studied at CERN and BNL. According to lattice QCD calculations at µB=0 the transition to QGP is smooth (cross-over) and takes place at T≈156 MeV. The region of the QCD phase diagram, where matter is compressed to densities of a few times normal nuclear density (µB of several hundreds MeV), is not accessible for the current lattice QCD calculations, and is a subject of intensive research. Some phenomenological models predict a first order phase transition between hadronic and partonic phases in the region of T≲100 MeV and µB≳500 MeV. Search for signs of a possible phase transition and a critical point or clarifying whether the smooth cross-over is continuing in this region are the main goals of the near future explorations of the QCD phase diagram.
In the laboratory a scan of the QCD phase diagram can be performed via heavy-ion collisions. The region of the QCD phase diagram at T≳150 MeV and µB≈0 is accessible in collisions at LHC energies (√sNN of several TeV), while the region of T≲100 MeV and µB≳500 MeV can be studied with collisions at √sNN of a few GeV. The QCD matter created in the overlap region of colliding nuclei (fireball) is rapidly expanding during the collision evolution. In the fireball there are strong temperature and pressure gradients, extreme electromagnetic fields and an exchange of angular momentum and spin between the system constituents. These effects result in various collective phenomena. Pressure gradients and the scattering of particles, together with the initial spatial anisotropy of the density distribution in the fireball, form an anisotropic flow - a momentum (azimuthal) anisotropy in the emission of produced particles. The correlation of particle spin with the angular momentum of colliding nuclei leads to a global polarization of particles. A strong initial magnetic field in the fireball results in a charge dependence and particle-antiparticle difference of flow and polarization.
Anisotropic flow is quantified by the coefficients vₙ from a Fourier decomposition of the azimuthal angle distribution of emitted particles relative to the reaction plane spanned by beam axis and impact parameter direction. The first harmonic coefficient v₁ quantifies the directed flow - preferential particle emission either along or opposite to the impact parameter direction. The v₁ is driven by pressure gradients in the fireball and thus probes the compressibility of the QCD matter. The change of the sign of v₁ at √sNN of several GeV is attributed to a softening of the EoS during the expansion, and thus can be an evidence of the first order phase transition. The global polarization coefficient PH is an average value of the hyperon’s spin projection on the direction of the angular momentum of the colliding system. It probes the dynamics of the QCD matter, such as vorticity, and can shed light on the mechanism of orbital momentum transfer into the spin of produced particles.
In collisions at √sNN of several GeV, which probe the region of the QCD phase diagram at T≲100 MeV and µB≳500 MeV, hadron production is dominated by u and d quarks. Hadrons with strange quarks are produced near the threshold, what makes their yields and dynamics sensitive to the density of the fireball. Thus measurement of flow and polarization, in particular of (multi-)strange particles, provides experimental constraints on the EoS, that allows to extract transport coefficients of the QCD matter from comparison of data with theoretical model calculations of heavy-ion collisions.
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Im Rahmen dieser Doktorarbeit werden drei Schwerpunkte behandelt: 1) Die hocheffektive Beschleunigung von Elektronen und Protonen durch die Wechselwirkung von relativistischen Laserpulsen mit Schäumen. 2) Die Erzeugung und Messung hochintensiver Betatronstrahlung von direkt laserbeschleunigten (DLA-) Elektronen. 3) Die Anwendung von DLA-Elektronen für den biologischen FLASH-Effekt mit einer rekordbrechenden Dosisrate.
Die direkte Laserbeschleunigung von Elektronen wurde durch die Wechselwirkung eines sub-ps-Laserpulses mit einer Intensität von ~ 10^19 W/cm^2 mit einem Plasma nahe kritischer Elektronendichte (NCD) untersucht. Ein sub-mm langes NCD-Plasma wurde durch Erhitzen eines Schaums mit einer niedrigen Dichte mit einem ns-Puls von 10^13-10^14 W/cm^2 erzeugt. Die Experimente wurden an der PHELIX-Anlage (Petawatt Hoch- Energie Laser für Schwerionenexperimente) in den Jahren 2019 – 2023 durchgeführt. Während der Suche nach optimalen Bedingungen für die Beschleunigung von Elektronen und Protonen wurden die Parameter des ns-Pulses variiert und verschiedene Targets verwendet. Es wurde gezeigt, dass das Plasma im Schaum gute Voraussetzungen für die Erzeugung gerichteter, ultrarelativistischer DLA-Elektronen mit Energien von bis zu 100 MeV bietet. Die Elektronen weisen eine Boltzmann-ähnliche Energieverteilung mit einer Temperatur von 10-20 MeV auf.
Optimale Bedingungen für eine effektive Beschleunigung von DLA-Elektronen wurden bei der Kombination eines CHO-Schaums mit einer Dichte von 2 mg/cm3 und einer Dicke von 300-500 µm mit einer Metallfolie erreicht. Die Gesamtladung der detektierten Elektronen mit Energien über 1,5 MeV erreichte 0,5-1 µC mit der Umwandlungseffizienz der Laserenergie von ~ 20-30%.
Außerdem wird die Beschleunigung von Protonen durch DLA-Elektronen anders verursacht als bei typischer Target Normal Sheath Acceleration (TNSA). Für die Untersuchung der lokalen Protonenenergieverteilung wurden Magnetspektrometer unter verschiedenen Winkeln zur Laserachse verwendet. Dafür wurde eine Filtermethode entwickelt, welche es ermöglicht, Spektren von Protonen mit Energien von bis zu 100 MeV zu rekonstruieren. Es wurde gezeigt, dass am PHELIX durch die Kombination von einem ~ 300-400 µm dicken CHO-Schaum mit einer Dichte von 2 mg/cm^3 und einer 10 µm dicken Au-Folie bei einer Intensität des sub-ps-Pulses von ~ 10^19 W/cm^2 und unter Verwendung eines optimierten ns-Vorpulses eine optimale Protonenbeschleunigung erreicht wurde. Es wurde ein TNSA-ähnliches Regime mit einer maximalen Cut-off-Energie von 34±0,5 MeV beobachtet. Im Vergleich dazu wurde bei der typischen TNSA unter Verwendung einer 10 µm dicken Au-Folie als Target und derselben Laserintensität eine maximale Cut-off-Energie von 24±0,5 MeV gemessen. Darüber hinaus beobachteten wir einen sehr schwachen Abfall der Protonenanzahl in Abhängigkeit von der Protonenenergie (anders als bei der typischen TNSA) und eine sehr regelmäßige Protonenstrahlverteilung in einem breiten Winkelbereich bis zu hohen Energien. Dies könnte zur Verbesserung der Qualität der Protonenradiographie von Plasmafeldern genutzt werden.
Beim DLA-Prozess (im NCD-Plasma) entsteht Betatronstrahlung durch die Oszillationen von Elektronen in quasi-statischen elektrischen und magnetischen Feldern des Plasmakanals. Um diese Strahlung zu untersuchen, wurde ein neues modifiziertes Magnetspektrometer (X-MS) konstruiert. Das X-MS ermöglicht die 1D-Auflösung mehrerer Quellen. Dank dieser Spezifikation war es möglich, Betatronstrahlung von Bremsstrahlung der ponderomotorischen Elektronen im Metallhalter zu trennen und zu messen.
Im Experiment mit einem CHO-Schaum mit einer Dichte von 2 mg/cm^3 und einer Dicke von ~ 800 µm als Target wurde die von den optimierten DLA-Elektronen erzeugte Betatronstrahlung gemessen. Bei einer Peak-Intensität des dreieckigen ns-Pulses von ~ 3·10^13 W/cm^2 und des sub-ps-Pulses von ~ 10^19 W/cm^2, welcher 4±0,5 ns gegenüber dem ns-Puls verzögert war, betrug der Halbwinkel im FWHM-Bereich des Elektronenstrahls 17±2°. Unter diesen Bedingungen war die Betatronstrahlung mit einem Halbwinkel im FWHM-Bereich von 11±2° für die Photonen mit Energien über 10 keV ebenfalls gerichtet. Die Photonenanzahl mit Energien über 10 keV wurde auf etwa 3·10^10 / 3·10^11 (gerichtete Photonen / Photonen im Halbraum entlang der Laserstrahlrichtung) abgeschätzt. Die maximale Photonenanzahl pro Raumwinkel betrug ~2·10^11 photons/sr. Die Brillanz der registrierten Betatronstrahlung erreichte ~ 2·10^20 photons/s/mm^2/mrad^2/(0.1% BW) bei 10 keV.
Die Verwendung eines Hochstromstrahls aus DLA-Elektronen für die FLASH-Strahlentherapie ermöglicht das Erreichen einer Dosis von bis zu 50-70 Gy während eines sub-ps-Laserpulses. Im Jahr 2021, während der P213-Strahlzeit am PHELIX wurde der Sauerstoffkonzentrationsabfall bei der Bestrahlung von Medien (Wasser und andere biologische Medien) mit DLA-Elektronen in Abhängigkeit von der Dosis untersucht. Die Strahlendosis wurde hierbei indirekt gemessen. Hierfür wurde eine Rekonstruktionsmethode entwickelt, die es ermöglicht, die Dosis innerhalb des „Wasser-Containers“ auf Basis von Messungen außerhalb des Containers mit einem untersuchten Medium zu ermitteln. Es wurde eine gute Übereinstimmung zwischen dem Experiment und einer Monte-Carlo-Simulation für Wasser gezeigt. Die registrierte Dosisrate erreichte einen Rekordwert von ~ 70 TGy/s.
We study equilibrium as well as out-of-equilibrium properties of the strongly interacting QGP medium under extreme conditions of high temperature T and high baryon densities or baryon chemical potentials μB within a kinetic approach. We present the thermodynamic and transport properties of the QGP close to equilibrium in the framework of effective models with Nf=3 active quark flavours such as the Polyakov extended Nambu-Jona Lasinio (PNJL) and dynamical quasiparticle model with the CEP (DQPM-CP). Considering the transport coefficients and the EoS of the QGP phase, we compare our results with various results from the literature. Furthermore, out-of equilibrium properties of the QGP medium and in particular, the effect of a μB- dependence of thermodynamic and transport properties of the QGP are studied within the Parton-Hadron-String-Dynamics (PHSD) transport approach, which covers the full evolution of the system during HICs. We find that bulk observables and flow coefficients for strange hadrons as well as for antiprotons are more sensitive to the properties of the QGP, in particular to the μB - dependence of the QGP interactions.
Presolar grain isotopic ratios as constraints to nuclear physics inputs for s-process calculations
(2023)
The isotopic abundances in presolar SiC grains of AGB origin provide important and precise constraints to those star nucleosynthesis models. By comparing the values of the s-element abundances resulting from calculations with the ones measured in these dust grains, it turns out that new measurements of weak-interaction rates in ionized plasmas, as well as of neutron-capture cross sections, are needed, especially in the region near the neutron magic numbers 50 and 82.
Results on proton and Λ flow, calculated with the UrQMD model that incorporates different realistic density dependent equations of state, are presented. It is shown that the proton and hyperon flow shows sensitivity to the equation of state and especially to the appearance of a phase transition at densities below 4n0. Even though qualitatively hyperons and protons exhibit the same beam energy dependence of the flow, the quantitative results are different. In this context it is suggested that the hyperon measurements can be used to study the density dependence of the hyperon interaction in high density QCD matter.
A single wavelength heterodyne interferometer has been set up to investigate the free electron density integrated axially along the line of sight (line density) in a theta-pinch plasma to determine its applicability as a plasma target for ion beam stripping. The maximal line density reached in this experiment was (3.57 ± 0.28) × 1018 cm−2 at 80 Pa and 20 kV. The findings demonstrate the pulsed character of the line density and its increase by raising the load voltage and the working gas pressure. Additionally, the results were compared with spectroscopic free electron density estimations, which were carried out by Hβ -line broadening and peak separation. The time behavior of the line density indicates that its peak value is delayed by about 10 μs compared to the spectroscopic results. This effect is due to the formation of an extended, magnetically compressed plasma column in the vicinity of the current maximum, although the highest volumetric free electron density is reached near the current zero crossing. Since the line density is an essential parameter in describing the stripping capabilities of the plasma target, the interferometric diagnostic is superior to a spectroscopic diagnostic, because it directly provides integrated values along the line of sight. Furthermore, the measurements of the line density in this experiment partially show nonphysical negative values, which is due to gaseous effects and residual shot vibrations.
This thesis aims to investigate the properties of hadronic matter by analyzing fluctuations of conserved charges. A transport model (SMASH) is used for these studies to achieve this. The first part of this thesis focuses on examining transport coefficients, specifically the diffusion coefficients of conserved charges and the shear viscosity. The second part investigates equal-time correlations of particle numbers in the form of cumulants. The last chapter studies different aspects of the isobar collision systems Ru and Zr.
As a first step, the hadronic medium and interactions between its constituents are introduced, and simultaneously, their impact on transport coefficients is investigated. The methodology is verified by comparing the results of SMASH with Chapman-Enskog calculations, followed by examining 3-to-1 multi-particle reactions, revealing their influence on shear viscosity and electrical diffusion. The analysis of the full hadron gas considers angle-dependent cross-sections and additional elastic cross-sections via the AQM description, showing significant impacts on transport coefficients. The dependency on the number of degrees of freedom is explored, with noticeable effects on diffusion coefficients but a smaller influence on the shear viscosity. At non-zero baryon chemical potential, the diffusion coefficients are strongly influenced, while the shear viscosity remains unaffected. Overall, the study underscores the importance of individual cross-sections and the modeling of interactions on transport coefficients.
The following chapter explores fluctuations of conserved charges, crucial for understanding phase transitions in heavy-ion collision from the quark-gluon plasma to the hadronic phase. Using SMASH, the impact of global charge conservation on particle number cumulants in subvolumes of boxes simulating infinite matter is studied. Comparisons with simpler systems highlights the influence of hadronic interactions on cumulants, especially via charge annihilation processes and the results from SMASH shows agreement with analytical calculations. Calculations at finite baryon chemical potential reveals a transition from a Poisson to Skellam distribution within the net proton cumulants. It is shown that an unfolding procedure to obtain the net baryon fluctuations from the net proton ones deviates from the actual net baryon result, particularly in larger volumes. Finally, net proton correlations at vanishing baryon chemical potential align with ALICE measurements and the net proton cumulants are unaffected by deuteron formation.
In the next step, the goal is to investigate critical fluctuations in the hadronic medium. Therefore, the hadronic system is initialized with critical equilibrium fluctuations by coupling the hadron resonance gas with the 3D Ising model. The single-particle probability distributions are derived from the principle of maximum entropy. Evolving these distributions in SMASH, their development in an expanding sphere adjusted to experimental conditions can be analyzed. It reveals resonance decay and formations as the primary source that affects the particle cumulants. Because of isospin randomization processes, critical fluctuations are better preserved in net nucleon numbers. However, for the strongest coupling investigated in this work, correlations of the critical field are still present in the final state of the evolution in the net proton fluctuations. Examining cumulant dependence on rapidity windows shows a non-monotonic trend.
In the third part, collisions involving the isobars Ru and Zr are studied at a center-of-mass energy of 200 GeV. Initially, SMASH is used to study the initial conditions to hydrodynamical simulations, emphasizing the importance of the nuclear structure of isobars on the geometry of the collision area. It is found that the deformation parameters notably influence the initial state. Correlations between nucleon-nucleon pairs on eccentricity fluctuations yield no significant effect. Subsequently, the hydrodynamic model vHLLE evolves the previously explored initial conditions and for the transition between the hydrodynamic and kinetic descriptions, the Cooper-Frye formula is used. Usage of the canonical ensemble ensures the exact conservation of the conserved charges B, Q, and S. The neutron skin effect, which changes the charge distribution within Ru nuclei, is additionally considered. Fluctuations are assessed, revealing suppression in large rapidity windows due to global charge conservation. The hadronic phase modifies fluctuations of net pions, net kaons, and net protons via annihilation processes, yet fluctuations remain unaffected by the neutron skin effect.
The equation of state (EoS) of matter at extremely high temperatures and densities is currently not fully understood, and remains a major challenge in the field of nuclear physics. Neutron stars harbor such extreme conditions and therefore serve as celestial laboratories for constraining the dense matter EoS. In this thesis, we present a novel algorithm that utilizes the idea of Bayesian analysis and the computational efficiency of neural networks to reconstruct the dense matter equation of state from mass-radius observations of neutron stars. We show that the results are compatible with those from earlier works based on conventional methods, and are in agreement with the limits on tidal deformabilities obtained from the gravitational wave event, GW170817. We also observe that the resulting squared speed of sound from the reconstructed EoS features a peak, indicating a likely convergence to the conformal limit at asymptotic densities, as expected from quantum chromodynamics. The novel algorithm can also be applied across various fields faced with computational challenges in solving inverse problems. We further examine the efficiency of deep learning methods for analyzing gravitational waves from compact binary coalescences in this thesis. In particular, we develop a deep learning classifier to segregate simulated gravitational wave data into three classes: signals from binary black hole mergers, signals from binary neutron star mergers, or white noise without any signals. A second deep learning algorithm allows for the regression of chirp mass and combined tidal deformability from simulated binary neutron star mergers. An accurate estimation of these parameters is crucial to constrain the underlying EoS. Lastly, we explore the effects of finite temperatures on the binary neutron star merger remnant from GW170817. Isentropic EoSs are used to infer the frequencies of the rigidly rotating remnant and are noted to be significantly lower compared to previous estimates from zero temperature EoSs. Overall, this thesis presents novel deep learning methods to constrain the neutron star EoS, which will prove useful in future, as more observational data is expected in the upcoming years.
The appearance of strangeness in the form of hyperons within the inner core of neutron stars is expected to affect its detectable properties, such as its global structure or gravitational wave emission. This work explores the parameter space of hyperonic stars within the framework of the Relativistic Mean Field model allowed by the present uncertainties in the state-of-the-art nuclear and hypernuclear experimental data. We impose multi-physics constraints at different density regimes to restrict the parameter space: Chiral effective field theory, heavy-ion collision data, and multi-messenger astrophysical observations of neutron stars. We investigate possible correlations between empirical nuclear and hypernuclear parameters, particularly the symmetry energy and its slope, with observable properties of neutron stars. We do not find a correlation for the hyperon parameters and the astrophysical data. However, the inclusion of hyperons generates a tension between the astrophysical and heavy-ion data constraining considerably the available parameter space.
Based on the positive results of the 0.63 m unmodulated 325 MHz Ladder-RFQ prototype from 2013 to 2016 [1, 2], a modulated 3.3m Ladder-RFQ (s. Fig. 1) has been designed and built for the acceleration of up to 100 mA protons from 95 keV to 3.0 MeV at the FAIR p-Linac [3, 4]. In this paper, we will show the results of manufacturing as well as low level RF measurements of the Ladder-RFQ including flatness and frequency tuning.
Determining the sound speed cs in compact stars is an important open question with numerous implications on the behavior of matter at large densities and hence on gravitational-wave emission from neutron stars. To this scope, we construct more than 107 equations of state (EOSs) with continuous sound speed and build more than 108 nonrotating stellar models consistent not only with nuclear theory and perturbative QCD, but also with astronomical observations. In this way, we find that EOSs with subconformal sound speeds, i.e., with cs 1 3 2 < within the stars, are possible in principle but very unlikely in practice, being only 0.03% of our sample. Hence, it is natural to expect that cs 1 3 2 > somewhere in the stellar interior. Using our large sample, we obtain estimates at 95% credibility of neutron-star radii for representative stars with 1.4 and 2.0 solar masses, R1.4 12.42 km 0.99 0.52 = - + , R2.0 12.12 km 1.23 1.11 = - + , and for the binary tidal deformability of the GW170817 event, 1.186 485 211 225 L = - ˜ + . Interestingly, our lower bounds on the radii are in very good agreement with the prediction derived from very different arguments, namely, the threshold mass. Finally, we provide simple analytic expressions to determine the minimum and maximum values of L˜ as a function of the chirp mass.
Using more than a million randomly generated equations of state that satisfy theoretical and observational constraints, we construct a novel, scale-independent description of the sound speed in neutron stars, where the latter is expressed in a unit cube spanning the normalized radius, r/R, and the mass normalized to the maximum one, M/MTOV. From this generic representation, a number of interesting and surprising results can be deduced. In particular, we find that light (heavy) stars have stiff (soft) cores and soft (stiff) outer layers, or that the maximum of the sound speed is located at the center of light stars but moves to the outer layers for stars with M/MTOV ≳ 0.7, reaching a constant value of cs = 1 2 2 as M → MTOV. We also show that the sound speed decreases below the conformal limit cs = 1 3 2 at the center of stars with M = MTOV. Finally, we construct an analytic expression that accurately describes the radial dependence of the sound speed as a function of the neutron-star mass, thus providing an estimate of the maximum sound speed expected in a neutron star.
We have investigated the systematic differences introduced when performing a Bayesian-inference analysis of the equation of state (EOS) of neutron stars employing either variable- or constant-likelihood functions. The former has the advantage of retaining the full information on the distributions of the measurements, making exhaustive usage of the data. The latter, on the other hand, has the advantage of a much simpler implementation and reduced computational costs. In both approaches, the EOSs have identical priors and have been built using the sound speed parameterization method so as to satisfy the constraints from X-ray and gravitational waves observations, as well as those from chiral effective theory and perturbative quantum chromodynamics. In all cases, the two approaches lead to very similar results and the 90% confidence levels essentially overlap. Some differences do appear, but in regions where the probability density is extremely small and are mostly due to the sharp cutoff on the binary tidal deformability L˜ 720 set in the constant-likelihood approach. Our analysis has also produced two additional results. First, an inverse correlation between the normalized central number density, nc,TOV/ns, and the radius of a maximally massive star, RTOV. Second, and most importantly, it has confirmed the relation between the chirp mass and the binary tidal deformability. The importance of this result is that it relates chirp, which is measured very accurately, and L˜ , which contains important information on the EOS. Hence, when chirp is measured in future detections, our relation can be used to set tight constraints on L˜ .
A considerable effort has been dedicated recently to the construction of generic equations of state (EOSs) for matter in neutron stars. The advantage of these approaches is that they can provide model-independent information on the interior structure and global properties of neutron stars. Making use of more than 106 generic EOSs, we assess the validity of quasi-universal relations of neutron-star properties for a broad range of rotation rates, from slow rotation up to the mass-shedding limit. In this way, we are able to determine with unprecedented accuracy the quasi-universal maximum-mass ratio between rotating and nonrotating stars and reveal the existence of a new relation for the surface oblateness, i.e., the ratio between the polar and equatorial proper radii. We discuss the impact that our findings have on the imminent detection of new binary neutron-star mergers and how they can be used to set new and more stringent limits on the maximum mass of nonrotating neutron stars, as well as to improve the modeling of the X-ray emission from the surface of rotating stars.
The amplification of magnetic fields plays an important role in explaining numerous astrophysical phenomena associated with binary neutron star mergers, such as mass ejection and the powering of short gamma-ray bursts. Magnetic fields in isolated neutron stars are often assumed to be confined to a small region near the stellar surface, while they are normally taken to fill the whole star in numerical modeling of mergers. By performing high-resolution, global, and high-order general-relativistic magnetohydrodynamic simulations, we investigate the impact of a purely crustal magnetic field and contrast it with the standard configuration consisting of a dipolar magnetic field with the same magnetic energy but filling the whole star. While the crust configurations are very effective in generating strong magnetic fields during the Kelvin–Helmholtz-instability stage, they fail to achieve the same level of magnetic-field amplification of the full-star configurations. This is due to the lack of magnetized material in the neutron-star interiors to be used for further turbulent amplification and to the surface losses of highly magnetized matter in the crust configurations. Hence, the final magnetic energies in the two configurations differ by more than 1 order of magnitude. We briefly discuss the impact of these results on astrophysical observables and how they can be employed to deduce the magnetic topology in merging binaries.
Post-merger gravitational-wave signal from neutron-star binaries: a new look at an old problem
(2023)
The spectral properties of the post-merger gravitational-wave signal from a binary of neutron stars encodes a variety of information about the features of the system and of the equation of state describing matter around and above nuclear saturation density. Characterizing the properties of such a signal is an “old” problem, which first emerged when a number of frequencies were shown to be related to the properties of the binary through “quasiuniversal” relations. Here we take a new look at this old problem by computing the properties of the signal in terms of the Weyl scalar ψ4. In this way, and using a database of more than 100 simulations, we provide the first evidence for a new instantaneous frequency, y f0 4, associated with the instant of quasi-time-symmetry in the dynamics, and which also follows a quasi-universal relation. We also derive a new quasi-universal relation for the merger frequency f h mer, which provides a description of the data that is 4 times more accurate than previous expressions while requiring fewer fitting coefficients. Finally, consistent with the findings of numerous studies before ours, and using an enlarged ensemble of binary systems, we point out that the ℓ = 2, m = 1 gravitational-wave mode could become comparable with the traditional ℓ = 2, m = 2 mode on sufficiently long timescales, with strain amplitudes in a ratio |h21|/|h22| ∼ 0.1–1 under generic orientations of the binary, which could be measured by present detectors for signals with a large signal-to-noise ratio or by third-generation detectors for generic signals should no collapse occur.
We use holography to study the dynamics of a strongly-coupled gauge theory in four-dimensional de Sitter space with Hubble rate H. The gauge theory is non-conformal with a characteristic mass scale M. We solve Einstein’s equations numerically and determine the time evolution of homogeneous gauge theory states. If their initial energy density is high compared with H4 then the early-time evolution is well described by viscous hydrodynamics with a non-zero bulk viscosity. At late times the dynamics is always far from equilibrium. The asymptotic late-time state preserves the full de Sitter symmetry group and its dual geometry is a domain-wall in AdS5. The approach to this state is characterised by an emergent relation of the form P = w ℰ that is different from the equilibrium equation of state in flat space. The constant w does not depend on the initial conditions but only on H/M and is negative if the ratio H/M is close to unity. The event and the apparent horizons of the late-time solution do not coincide with one another, reflecting its non-equilibrium nature. In between them lies an “entanglement horizon” that cannot be penetrated by extremal surfaces anchored at the boundary, which we use to compute the entanglement entropy of boundary regions. If the entangling region equals the observable universe then the extremal surface coincides with a bulk cosmological horizon that just touches the event horizon, while for larger regions the extremal surface probes behind the event horizon.
One-photon and multi-photon absorption, spontaneous and stimulated photon emission, resonance Raman scattering and electron transfer are important molecular processes that commonly involve combined vibrational-electronic (vibronic) transitions. The corresponding vibronic transition profiles in the energy domain are usually determined by Franck-Condon factors (FCFs), the squared norm of overlap integrals between vibrational wavefunctions of different electronic states. FC profiles are typically highly congested for large molecular systems and the spectra usually become not well-resolvable at elevated temperatures. The (theoretical) analyses of such spectra are even more difficult when vibrational mode mixing (Duschinsky) effects are significant, because contributions from different modes are in general not separable, even within the harmonic approximation. A few decades ago Doktorov, Malkin and Man'ko [1979 J. Mol. Spectrosc. 77, 178] developed a coherent state-based generating function approach and exploited the dynamical symmetry of vibrational Hamiltonians for the Duschinsky relation to describe FC transitions at zero Kelvin. Recently, the present authors extended the method to incorporate thermal, single vibronic level, non-Condon and multi-photon effects in energy, time and probability density domains for the efficient calculation and interpretation of vibronic spectra. Herein, recent developments and corresponding generating functions are presented for single vibronic levels related to fluorescence, resonance Raman scattering and anharmonic transition.
Biological as well as advanced artificial intelligences (AIs) need to decide which goals to pursue. We review nature's solution to the time allocation problem, which is based on a continuously readjusted categorical weighting mechanism we experience introspectively as emotions. One observes phylogenetically that the available number of emotional states increases hand in hand with the cognitive capabilities of animals and that raising levels of intelligence entail ever larger sets of behavioral options. Our ability to experience a multitude of potentially conflicting feelings is in this view not a leftover of a more primitive heritage, but a generic mechanism for attributing values to behavioral options that can not be specified at birth. In this view, emotions are essential for understanding the mind. For concreteness, we propose and discuss a framework which mimics emotions on a functional level. Based on time allocation via emotional stationarity (TAES), emotions are implemented as abstract criteria, such as satisfaction, challenge and boredom, which serve to evaluate activities that have been carried out. The resulting timeline of experienced emotions is compared with the “character” of the agent, which is defined in terms of a preferred distribution of emotional states. The long-term goal of the agent, to align experience with character, is achieved by optimizing the frequency for selecting individual tasks. Upon optimization, the statistics of emotion experience becomes stationary.
We analyzed a eukaryotically encoded rubredoxin from the cryptomonad Guillardia theta and identified additional domains at the N- and C-termini in comparison to known prokaryotic paralogous molecules. The cryptophytic N-terminal extension was shown to be a transit peptide for intracellular targeting of the protein to the plastid, whereas a C-terminal domain represents a membrane anchor. Rubredoxin was identified in all tested phototrophic eukaryotes. Presumably facilitated by its C-terminal extension, nucleomorph-encoded rubredoxin (nmRub) is associated with the thylakoid membrane. Association with photosystem II (PSII) was demonstrated by co-localization of nmRub and PSII membrane particles and PSII core complexes and confirmed by comparative electron paramagnetic resonance measurements. The midpoint potential of nmRub was determined as +125 mV, which is the highest redox potential of all known rubredoxins. Therefore, nmRub provides a striking example of the ability of the protein environment to tune the redox potentials of metal sites, allowing for evolutionary adaption in specific electron transport systems, as for example that coupled to the PSII pathway.
The core of this work is represented by the investigation of the chiral phase transition, using Monte Carlo simulations and unimproved staggered fermions, both in the weak and strong coupling regimes of Quantum Chromodynamics. Based on recent results from Monte Carlo simulations, both using unimproved staggered fermions and Wilson fermions, the chiral phase transition in the continuum and chiral limit shows compatibility with a second-order phase transition for Nf (number of flavours) in range [2:7], at zero baryon chemical potential. This achievement relies on the analytic continuation of Nf to non-integer values on the lattice, which allows to make use of extrapolation techniques to the chiral limit, where simulations are not possible. Furthermore, these results provide a resolution to the ambiguous scenario for Nf = 2 in the chiral limt. The first part of this thesis is devoted to the investigation of the chiral phase transition when a non-zero imaginary baryon chemical potential is involved, whose value corresponds to the 81% of the Roberge-Weiss one. Using the same extrapolation techniques aforementioned, the order of the chiral phase transition in the continuum and chiral limit shows compatibility with a second-order phase transition for Nf in range [2:6], highlighting a lack of dependence of the order of the chiral phase transition on the imaginary baryon chemical potential value. The second part of this thesis is about the study of the extension of the first-order chiral region in the strong coupling regime, at zero baryon chemical potential. Using Monte Carlo techniques, this can be done by investigating the Z2 boundary on a coarse lattice, whose temporal extent reads Nt = 2, and simulations are realised for Nf = 4, 8. The results in the weak coupling regime show, for $Nt = 8, 6, 4 and fixed Nf value, an inflating first-order chiral region. As in the strong coupling limit a second-order chiral phase transition is expected, the first-order chiral region has to shrink as the strong coupling regime is approached, resulting in a non-monotonic behaviour of the Z2 boundary. For Nf = 8, a critical mass on the Z2 boundary has been obtained, confirming the expected non-monotonic behaviour. For Nf = 4 the results do not provide a unique conclusion: Either a Z2 boundary at extremely low bare quark mass or a second-order chiral phase transition in the O(2) universality class in the chiral limit can take place. In addition to the two main topics, the performances of the second-order minimum norm integrator (2MN) and the fourth-order minimum norm integrator (4MN) have been compared, after implementing the 4MN one in the CL2QCD code used to realise our simulations. The 2MN integrator had already been implemented in the code since the first version was released. The two integrators belong to the class of symplectic integrators and represent an essential component of the RHMC algorithm, involved in our investigation. This step is extremely important, in order to guarantee the best quality when collecting data from simulations, and the results of the comparison suggested to favor the 2MN integrator, for both the topics.
A powerful technique to distinguish the enantiomers of a chiral molecule is the Coulomb Explosion Imaging (CEI). This technique allows us to determine the handedness of a single molecule. In CEI, the molecule becomes charged by losing many electrons in a very short period of time by interacting with the light. The repulsion forces between the positive charged particles of the molecule leads the molecule to break into parts-fragments. By measuring the three vector momentum of (at least) four fragments, the handedness observable can be determined. In this thesis, CEI is induced by absorption of a single high energy photon, which creates an inner-shell hole (K shell) of the molecule. The subsequent cascade of Auger decays lead to fragmentation. We decided to work with the formic acid molecule in this thesis. Two different experiments were conducted. The first experiment focused on exciting electrons to different energy states, while the second experiment focused on extracting directly a photoelectron to the continuum and measure the angular distribution of the photoelectron in the molecular frame. The primary goal was to search for chiral signal in a pure achiral planar molecule under the previous electron processes. The results of these findings were further implemented to two more molecules.
In the framework of the LHC Injectors Upgrade Project (LIU), the CERN Proton Synchrotron Booster (PSB) went through major upgrades resulting in new effects to study, challenges to overcome and new parameter regimes to explore. To assess the achievable beam brightness limit of the machine, a series of experimental and computational studies in the transverse planes were performed. In particular, the new injection scheme induces optics perturbations that are strongly enhanced near the half-integer resonance. In this thesis, methods for dynamically measuring and correcting these perturbations and their impact on the beam performance will be presented. Additionally, the quality of the transverse beam distributions and strategies for improvement will be addressed. Finally, the space charge effects when dynamically crossing the half-integer resonance will be characterized. The results of these studies and their broader significance beyond the PSB will be discussed.
IHMCIF: an extension of the PDBx/mmCIF data standard for integrative structure determination methods
(2024)
IHMCIF (github.com/ihmwg/IHMCIF) is a data information framework that supports archiving and disseminating macromolecular structures determined by integrative or hybrid modeling (IHM), and making them Findable, Accessible, Interoperable, and Reusable (FAIR). IHMCIF is an extension of the Protein Data Bank Exchange/macromolecular Crystallographic Information Framework (PDBx/mmCIF) that serves as the framework for the Protein Data Bank (PDB) to archive experimentally determined atomic structures of biological macromolecules and their complexes with one another and small molecule ligands (e.g., enzyme cofactors and drugs). IHMCIF serves as the foundational data standard for the PDB-Dev prototype system, developed for archiving and disseminating integrative structures. It utilizes a flexible data representation to describe integrative structures that span multiple spatiotemporal scales and structural states with definitions for restraints from a variety of experimental methods contributing to integrative structural biology. The IHMCIF extension was created with the benefit of considerable community input and recommendations gathered by the Worldwide Protein Data Bank (wwPDB) Task Force for Integrative or Hybrid Methods (wwpdb.org/task/hybrid). Herein, we describe the development of IHMCIF to support evolving methodologies and ongoing advancements in integrative structural biology. Ultimately, IHMCIF will facilitate the unification of PDB-Dev data and tools with the PDB archive so that integrative structures can be archived and disseminated through PDB.
The spike protein of SARS-CoV-2 is a highly flexible membrane receptor that triggers the translocation of the virus into cells by attaching to the human receptors. Like other type I membrane receptors, this protein has several extracellular domains connected by flexible hinges. The presence of these hinges results in high flexibility, which consequently results in challenges in defining the conformation of the protein. Here, We developed a new method to define the conformational space based on a few variables inspired by the robotic field’s methods to determine a robotic arm’s forward kinematics. Using newly performed atomistic molecular dynamics (MD) simulations and publicly available data, we found that the Denavit-Hartenberg (DH) parameters can reliably show the changes in the local conformation. Furthermore, the rotational and translational components of the homogenous transformation matrix constructed based on the DH parameters can identify the changes in the global conformation of the spike and also differentiate between the conformation with a similar position of the spike head, which other types of parameters, such as spherical coordinates, fail to distinguish between such conformations. Finally, the new method will be beneficial for looking at the conformational heterogeneity in all other type I membrane receptors.
Highlights
• Sampling the large conformational space of disordered proteins requires extensive molecular dynamics (MD) simulations.
• Fragment assembly complements MD simulations to produce extensive ensembles of disordered proteins with atomic detail.
• Hierarchical chain growth (HCG) ensembles capture key experimental descriptors “out of the box”.
• HCG has revealed local structural characteristics associated with protein dysfunction in neurodegeneration.
Abstract
Disordered proteins and nucleic acids play key roles in cellular function and disease. Here, we review recent advances in the computational exploration of the conformational dynamics of flexible biomolecules. While atomistic molecular dynamics (MD) simulation has seen a lot of improvement in recent years, large-scale computing resources and careful validation are required to simulate full-length disordered biopolymers in solution. As a computationally efficient alternative, hierarchical chain growth (HCG) combines pre-sampled chain fragments in a statistically reproducible manner into ensembles of full-length atomically detailed biomolecular structures. Experimental data can be integrated during and after chain assembly. Applications to the neurodegeneration-linked proteins α-synuclein, tau, and TDP-43, including as condensate, illustrate the use of HCG. We conclude by highlighting the emerging connections to AI-based structural modeling including AlphaFold2.