TY - JOUR A1 - Doerries, Timo J. A1 - Chechkin, Aleksei A1 - Schumer, Rina A1 - Metzler, Ralf T1 - Rate equations, spatial moments, and concentration profiles for mobile-immobile models with power-law and mixed waiting time distributions JF - Physical review : E, Statistical, nonlinear and soft matter physics N2 - We present a framework for systems in which diffusion-advection transport of a tracer substance in a mobile zone is interrupted by trapping in an immobile zone. Our model unifies different model approaches based on distributed-order diffusion equations, exciton diffusion rate models, and random-walk models for multirate mobile-immobile mass transport. We study various forms for the trapping time dynamics and their effects on the tracer mass in the mobile zone. Moreover, we find the associated breakthrough curves, the tracer density at a fixed point in space as a function of time, and the mobile and immobile concentration profiles and the respective moments of the transport. Specifically, we derive explicit forms for the anomalous transport dynamics and an asymptotic power-law decay of the mobile mass for a Mittag-Leffler trapping time distribution. In our analysis we point out that even for exponential trapping time densities, transient anomalous transport is observed. Our results have direct applications in geophysical contexts, but also in biological, soft matter, and solid state systems. Y1 - 2022 U6 - https://doi.org/10.1103/PhysRevE.105.014105 SN - 2470-0045 SN - 2470-0053 VL - 105 IS - 1 PB - The American Institute of Physics CY - Woodbury, NY ER - TY - JOUR A1 - Doerries, Timo J. A1 - Chechkin, Aleksei V. A1 - Metzler, Ralf T1 - Apparent anomalous diffusion and non-Gaussian distributions in a simple mobile-immobile transport model with Poissonian switching JF - Interface : journal of the Royal Society N2 - We analyse mobile-immobile transport of particles that switch between the mobile and immobile phases with finite rates. Despite this seemingly simple assumption of Poissonian switching, we unveil a rich transport dynamics including significant transient anomalous diffusion and non-Gaussian displacement distributions. Our discussion is based on experimental parameters for tau proteins in neuronal cells, but the results obtained here are expected to be of relevance for a broad class of processes in complex systems. Specifically, we obtain that, when the mean binding time is significantly longer than the mean mobile time, transient anomalous diffusion is observed at short and intermediate time scales, with a strong dependence on the fraction of initially mobile and immobile particles. We unveil a Laplace distribution of particle displacements at relevant intermediate time scales. For any initial fraction of mobile particles, the respective mean squared displacement (MSD) displays a plateau. Moreover, we demonstrate a short-time cubic time dependence of the MSD for immobile tracers when initially all particles are immobile. KW - diffusion KW - mobile-immobile model KW - tau proteins Y1 - 2022 U6 - https://doi.org/10.1098/rsif.2022.0233 SN - 1742-5689 SN - 1742-5662 VL - 19 IS - 192 PB - Royal Society CY - London ER - TY - JOUR A1 - Drechsler, Martin A1 - Wätzold, Frank A1 - Grimm, Volker T1 - The hitchhiker's guide to generic ecological-economic modelling of land-use-based biodiversity conservation policies JF - Ecological modelling : international journal on ecological modelling and engineering and systems ecolog N2 - Biodiversity loss is a result of interacting ecological and economic factors, and it must be addressed through an analysis of biodiversity conservation policies. Ecological-economic modelling is a helpful approach to this analysis, but it is also challenging since modellers often have a specific disciplinary background and tend to misrepresent either the ecological or economic aspects. Here, we introduce some of the most important concepts from both disciplines, and since the two modelling cultures also differ between the two disciplines, we present an integrated, consistent guide through all the steps of generic ecological-economic modelling, such as formulation of the research question, development of the conceptual model, model parametrisation and analysis, and interpretation of model results. Although we focus on generic models aimed at a general understanding of causes and remedies for biodiversity loss, the concepts and guidance provided here may also help in the modelling of more specific conservation problems. This guide is aimed at the intersection of three disciplines: ecology, economics and mathematical modelling, and addresses readers who have some knowledge in at least one of these disciplines and want to learn about the others to build and analyse generic ecological-economic models. Compared to textbooks, the guide focuses on the practice of modelling rather than lengthy explanations of theoretical concepts. We attempt to demonstrate that generic ecological-economic modelling does not require magical powers and instead is a manageable exercise. KW - Biodiversity KW - Conservation policy KW - Ecological-economic modelling KW - Generic modelling KW - Land use Y1 - 2022 U6 - https://doi.org/10.1016/j.ecolmodel.2021.109861 SN - 0304-3800 SN - 1872-7026 VL - 465 PB - Elsevier CY - Amsterdam ER - TY - JOUR A1 - Drozdov, Alexander A1 - Allison, Hayley J. A1 - Shprits, Yuri Y. A1 - Usanova, Maria E. A1 - Saikin, Anthony A1 - Wang, Dedong T1 - Depletions of Multi-MeV Electrons and their association to Minima in Phase Space Density JF - Geophysical research letters N2 - Fast-localized electron loss, resulting from interactions with electromagnetic ion cyclotron (EMIC) waves, can produce deepening minima in phase space density (PSD) radial profiles. Here, we perform a statistical analysis of local PSD minima to quantify how readily these are associated with radiation belt depletions. The statistics of PSD minima observed over a year are compared to the Versatile Electron Radiation Belts (VERB) simulations, both including and excluding EMIC waves. The observed minima distribution can only be achieved in the simulation including EMIC waves, indicating their importance in the dynamics of the radiation belts. By analyzing electron flux depletions in conjunction with the observed PSD minima, we show that, in the heart of the outer radiation belt (L* < 5), on average, 53% of multi-MeV electron depletions are associated with PSD minima, demonstrating that fast localized loss by interactions with EMIC waves are a common and crucial process for ultra-relativistic electron populations. KW - radiation belts KW - EMIC KW - VERB KW - PSD Y1 - 2022 U6 - https://doi.org/10.1029/2021GL097620 SN - 0094-8276 SN - 1944-8007 VL - 49 IS - 8 PB - American Geophysical Union CY - Washington ER - TY - JOUR A1 - Dudi, Reetika A1 - Adhikari, Ananya A1 - Brügmann, Bernd A1 - Dietrich, Tim A1 - Hayashi, Kota A1 - Kawaguchi, Kyohei A1 - Kiuchi, Kenta A1 - Kyutoku, Koutarou A1 - Shibata, Masaru A1 - Tichy, Wolfgang T1 - Investigating GW190425 with numerical-relativity simulations JF - Physical review : D, Particles, fields, gravitation, and cosmology N2 - The third observing run of the LIGO-Virgo Collaboration has resulted in many gravitational wave detections, including the binary neutron star merger GW190425. However, none of these events have been accompanied with an electromagnetic transient found during extensive follow-up searches. In this article, we perform new numerical-relativity simulations of binary neutron star and black hole-neutron star systems that have a chirp mass consistent with GW190425. Assuming that the GW190425's sky location was covered with sufficient accuracy during the electromagnetic follow-up searches, we investigate whether the nondetection of the kilonova is compatible with the source parameters estimated through the gravitational -wave analysis and how one can use this information to place constraints on the properties of the system. Our simulations suggest that GW190425 is incompatible with an unequal mass binary neutron star merger with a mass ratio q < 0.8 when considering stiff or moderately stiff equations of state if the binary was face on and covered by the observation. Our analysis shows that a detailed observational result for kilonovae will be useful to constrain the mass ratio of binary neutron stars in future events. Y1 - 2022 U6 - https://doi.org/10.1103/PhysRevD.106.084039 SN - 2470-0010 SN - 2470-0029 VL - 106 IS - 8 PB - American Physical Society CY - College Park ER - TY - JOUR A1 - Dudi, Reetika A1 - Dietrich, Tim A1 - Rashti, Alireza A1 - Brügmann, Bernd A1 - Steinhoff, Jan A1 - Tichy, Wolfgang T1 - High-accuracy simulations of highly spinning binary neutron star systems JF - Physical review : D, Particles, fields, gravitation, and cosmology N2 - With an increasing number of expected gravitational-wave detections of binary neutron star mergers, it is essential that gravitational-wave models employed for the analysis of observational data are able to describe generic compact binary systems. This includes systems in which the individual neutron stars are millisecond pulsars for which spin effects become essential. In this work, we perform numerical-relativity simulations of binary neutron stars with aligned and antialigned spins within a range of dimensionless spins of chi similar to [-0.28, 0.58]. The simulations are performed with multiple resolutions, show a clear convergence order and, consequently, can be used to test existing waveform approximants. We find that for very high spins gravitational-wave models that have been employed for the interpretation of GW170817 and GW190425 arc not capable of describing our numerical-relativity dataset. We verify through a full parameter estimation study in which clear biases in the estimate of the tidal deformability and effective spin are present. We hope that in preparation of the next gravitational-wave observing run of the Advanced LIGO and Advanced Virgo detectors our new set of numerical-relativity data can be used to support future developments of new gravitational-wave models. Y1 - 2022 U6 - https://doi.org/10.1103/PhysRevD.105.064050 SN - 2470-0010 SN - 2470-0029 VL - 105 IS - 6 PB - American Physical Society CY - College Park ER - TY - JOUR A1 - Eckert, Sebastian A1 - Mascarenhas, Eric Johnn A1 - Mitzner, Rolf A1 - Jay, Raphael Martin A1 - Pietzsch, Annette A1 - Fondell, Mattis A1 - Vaz da Cruz, Vinicius A1 - Föhlisch, Alexander T1 - From the free ligand to the transition metal complex BT - FeEDTA(-) formation seen at ligand K-Edges JF - Inorganic chemistry N2 - Chelating agents are an integral part of transition metal complex chemistry with broad biological and industrial relevance. The hexadentate chelating agent ethylenediaminetetraacetic acid (EDTA) has the capability to bind to metal ions at its two nitrogen and four of its carboxylate oxygen sites. We use resonant inelastic X-ray scattering at the 1s absorption edge of the aforementioned elements in EDTA and the iron(III)-EDTA complex to investigate the impact of the metal-ligand bond formation on the electronic structure of EDTA. Frontier orbital distortions, occupation changes, and energy shifts through metal- ligand bond formation are probed through distinct spectroscopic signatures. KW - Energy KW - Ligands KW - Metals KW - Nitrogen KW - Oxygen Y1 - 2022 U6 - https://doi.org/10.1021/acs.inorgchem.2c00789 SN - 0020-1669 SN - 1520-510X VL - 61 IS - 27 SP - 10321 EP - 10328 PB - American Chemical Society CY - Washington ER - TY - JOUR A1 - Emma, Mattia A1 - Schianchi, Federico A1 - Pannarale, Francesco A1 - Sagun, Violetta A1 - Dietrich, Tim T1 - Numerical simulations of dark matter admixed neutron star binaries JF - Particles N2 - Multi-messenger observations of compact binary mergers provide a new way to constrain the nature of dark matter that may accumulate in and around neutron stars. In this article, we extend the infrastructure of our numerical-relativity code BAM to enable the simulation of neutron stars that contain an additional mirror dark matter component. We perform single star tests to verify our code and the first binary neutron star simulations of this kind. We find that the presence of dark matter reduces the lifetime of the merger remnant and favors a prompt collapse to a black hole. Furthermore, we find differences in the merger time for systems with the same total mass and mass ratio, but different amounts of dark matter. Finally, we find that electromagnetic signals produced by the merger of binary neutron stars admixed with dark matter are very unlikely to be as bright as their dark matter-free counterparts. Given the increased sensitivity of multi-messenger facilities, our analysis gives a new perspective on how to probe the presence of dark matter. KW - numerical relativity KW - dark matter KW - neutron stars KW - equation of state; KW - gravitational-wave astronomy KW - multi-messenger astrophysics Y1 - 2022 U6 - https://doi.org/10.3390/particles5030024 SN - 2571-712X VL - 5 IS - 3 SP - 273 EP - 286 PB - MDPI CY - Basel ER - TY - JOUR A1 - Feldmann, Johannes A1 - Reese, Ronja A1 - Winkelmann, Ricarda A1 - Levermann, Anders T1 - Shear-margin melting causes stronger transient ice discharge than ice-stream melting in idealized simulations JF - The Cryosphere : TC ; an interactive open access journal of the European Geosciences Union N2 - Basal ice-shelf melting is the key driver of Antarctica's increasing sea-level contribution. In diminishing the buttressing force of the ice shelves that fringe the ice sheet, the melting increases the ice discharge into the ocean. Here we contrast the influence of basal melting in two different ice-shelf regions on the time-dependent response of an isothermal, inherently buttressed ice-sheet-shelf system. In the idealized numerical simulations, the basal-melt perturbations are applied close to the grounding line in the ice-shelf's (1) ice-stream region, where the ice shelf is fed by the fastest ice masses that stream through the upstream bed trough and (2) shear margins, where the ice flow is slower. The results show that melting below one or both of the shear margins can cause a decadal to centennial increase in ice discharge that is more than twice as large compared to a similar perturbation in the ice-stream region. We attribute this to the fact that melt-induced ice-shelf thinning in the central grounding-line region is attenuated very effectively by the fast flow of the central ice stream. In contrast, the much slower ice dynamics in the lateral shear margins of the ice shelf facilitate sustained ice-shelf thinning and thereby foster buttressing reduction. Regardless of the melt location, a higher melt concentration toward the grounding line generally goes along with a stronger response. Our results highlight the vulnerability of outlet glaciers to basal melting in stagnant, buttressing-relevant ice-shelf regions, a mechanism that may gain importance under future global warming. Y1 - 2022 U6 - https://doi.org/10.5194/tc-16-1927-2022 SN - 1994-0416 SN - 1994-0424 VL - 16 IS - 5 SP - 1927 EP - 1940 PB - Copernicus CY - Göttingen ER - TY - JOUR A1 - Fischer, Eric W. A1 - Saalfrank, Peter T1 - Cavity-induced non-adiabatic dynamics and spectroscopy of molecular rovibrational polaritons studied by multi-mode quantum models JF - The journal of chemical physics : bridges a gap between journals of physics and journals of chemistr N2 - We study theoretically the quantum dynamics and spectroscopy of rovibrational polaritons formed in a model system composed of a single rovibrating diatomic molecule, which interacts with two degenerate, orthogonally polarized modes of an optical Fabry-Perot cavity. We employ an effective rovibrational Pauli-Fierz Hamiltonian in length gauge representation and identify three-state vibro-polaritonic conical intersections (VPCIs) between singly excited vibro-polaritonic states in a two-dimensional angular coordinate branching space. The lower and upper vibrational polaritons are of mixed light-matter hybrid character, whereas the intermediate state is purely photonic in nature. The VPCIs provide effective population transfer channels between singly excited vibrational polaritons, which manifest in rich interference patterns in rotational densities. Spectroscopically, three bright singly excited states are identified when an external infrared laser field couples to both a molecular and a cavity mode. The non-trivial VPCI topology manifests as pronounced multi-peak progression in the spectral region of the upper vibrational polariton, which is traced back to the emergence of rovibro-polaritonic light-matter hybrid states. Experimentally, ubiquitous spontaneous emission from cavity modes induces a dissipative reduction of intensity and peak broadening, which mainly influences the purely photonic intermediate state peak as well as the rovibro-polaritonic progression. Published under an exclusive license by AIP Publishing. Y1 - 2022 U6 - https://doi.org/10.1063/5.0098006 SN - 0021-9606 SN - 1089-7690 VL - 157 IS - 3 PB - American Institute of Physics CY - Melville ER - TY - JOUR A1 - Fischer, Eric Wolfgang A1 - Anders, Janet A1 - Saalfrank, Peter T1 - Cavity-altered thermal isomerization rates and dynamical resonant localization in vibro-polaritonic chemistry JF - The journal of chemical physics : bridges a gap between journals of physics and journals of chemistr N2 - It has been experimentally demonstrated that reaction rates for molecules embedded in microfluidic optical cavities are altered when compared to rates observed under "ordinary" reaction conditions. However, precise mechanisms of how strong coupling of an optical cavity mode to molecular vibrations affects the reactivity and how resonance behavior emerges are still under dispute. In the present work, we approach these mechanistic issues from the perspective of a thermal model reaction, the inversion of ammonia along the umbrella mode, in the presence of a single-cavity mode of varying frequency and coupling strength. A topological analysis of the related cavity Born-Oppenheimer potential energy surface in combination with quantum mechanical and transition state theory rate calculations reveals two quantum effects, leading to decelerated reaction rates in qualitative agreement with experiments: the stiffening of quantized modes perpendicular to the reaction path at the transition state, which reduces the number of thermally accessible reaction channels, and the broadening of the barrier region, which attenuates tunneling. We find these two effects to be very robust in a fluctuating environment, causing statistical variations of potential parameters, such as the barrier height. Furthermore, by solving the time-dependent Schrodinger equation in the vibrational strong coupling regime, we identify a resonance behavior, in qualitative agreement with experimental and earlier theoretical work. The latter manifests as reduced reaction probability when the cavity frequency omega(c) is tuned resonant to a molecular reactant frequency. We find this effect to be based on the dynamical localization of the vibro-polaritonic wavepacket in the reactant well. Y1 - 2022 U6 - https://doi.org/10.1063/5.0076434 SN - 0021-9606 SN - 1089-7690 VL - 156 IS - 15 PB - American Institute of Physics CY - Melville, NY ER - TY - JOUR A1 - Foster, Grace A1 - Poppenhäger, Katja T1 - Identifying interesting planetary systems for future X-ray observations JF - Astronomische Nachrichten = Astronomical notes N2 - X-ray observations of star-planet systems are important to grow our understanding of exoplanets; these observations allow for studies of photoevaporation of the exoplanetary atmosphere, and in some cases even estimations of the size of the outer planetary atmosphere. The German-Russian eROSITA instrument onboard the SRG (Spectrum Roentgen Gamma) mission is performing the first all-sky X-ray survey since the 1990s, and provides X-ray fluxes and spectra of exoplanet host stars over a much larger volume than was accessible before. Using new eROSITA data as well as archival data from XMM-Newton, Chandra, and ROSAT, we estimate mass-loss rates of exoplanets under an energy-limited escape scenario and identify several exoplanets with strong X-ray irradiation and expected mass loss that are amenable to follow-up observations at other wavelengths. We model sample spectra using a toy model of an exoplanetary atmosphere to predict what exoplanet transit observations with future X-ray missions such as Athena will look like and estimate the observable X-ray transmission spectrum for a typical hot Jupiter-type exoplanet. KW - planets and satellites KW - general KW - stars KW - activity KW - coronae KW - planetary systems KW - X-rays Y1 - 2022 U6 - https://doi.org/10.1002/asna.20220007 SN - 1521-3994 VL - 343 IS - 4 PB - Wiley-VCH CY - Berlin ER - TY - THES A1 - Foster, Mary Grace T1 - X-Ray studies of exoplanet systems N2 - X-rays are integral to furthering our knowledge of exoplanetary systems. In this work we discuss the use of X-ray observations to understand star-planet interac- tions, mass-loss rates of an exoplanet’s atmosphere and the study of an exoplanet’s atmospheric components using future X-ray spectroscopy. The low-mass star GJ 1151 was reported to display variable low-frequency radio emission, which is an indication of coronal star-planet interactions with an unseen exoplanet. In chapter 5 we report the first X-ray detection of GJ 1151’s corona based on XMM-Newton data. Averaged over the observation, we detect the star with a low coronal temperature of 1.6 MK and an X-ray luminosity of LX = 5.5 × 1026 erg/s. This is compatible with the coronal assumptions for a sub-Alfvénic star- planet interaction origin of the observed radio signals from this star. In chapter 6, we aim to characterise the high-energy environment of known ex- oplanets and estimate their mass-loss rates. This work is based on the soft X-ray instrument on board the Spectrum Roentgen Gamma (SRG) mission, eROSITA, along with archival data from ROSAT, XMM-Newton, and Chandra. We use these four X-ray source catalogues to derive X-ray luminosities of exoplanet host stars in the 0.2-2 keV energy band. A catalogue of the mass-loss rates of 287 exoplan- ets is presented, with 96 of these planets characterised for the first time using new eROSITA detections. Of these first time detections, 14 are of transiting exoplanets that undergo irradiation from their host stars that is of a level known to cause ob- servable evaporation signals in other systems, making them suitable for follow-up observations. In the next generation of space observatories, X-ray transmission spectroscopy of an exoplanet’s atmosphere will be possible, allowing for a detailed look into the atmospheric composition of these planets. In chapter 7, we model sample spectra using a toy model of an exoplanetary atmosphere to predict what exoplanet transit observations with future X-ray missions such as Athena will look like. We then estimate the observable X-ray transmission spectrum for a typical Hot Jupiter-type exoplanet, giving us insights into the advances in X-ray observations of exoplanets in the decades to come. N2 - Röntgenstrahlen sind ein wesentlicher Bestandteil, um unser Wissen über extrasolare Planetensysteme zu vertiefen und zu erweitern. In dieser Arbeit erörtern wir den Einsatz von Röntgenbeobachtungen zum Verständnis von Stern-Planeten-Interaktionen, der Abschätzung von Massenverlustraten von Exoplanetenatmosphären und die Untersuchung der atmosphärischen Komponenten eines Exoplaneten mithilfe zukünftiger Röntgenspektroskopie. Beobachtungen des massearmen Sterns GJ 1151 deuten auf eine variable Emission niederfrequenter Radiostrahlung hin, was als Indiz für koronale Stern-Planeten-Wechselwirkungen mit einem unsichtbaren Exoplaneten angesehen wird. In Kapitel 5 berichten wir über den ersten Röntgennachweis der Korona von GJ 1151, basierend auf XMM-Newton Daten. Über die gesamte Beobachtungsdauer gemittelt, weisen wir den Stern mit einer niedrigen koronalen Temperatur von 1,6 MK und einer Röntgenluminosität von LX = 5, 5 ◊ 1026 erg/s nach. Dieser Nachweis im Röntgenlicht ist kompatibel mit der Annahme, dass sub-Alfvénische Wechselwirkungen zwischen stellarer Corona und Exoplanet die Ursache für die beobachteten Radiosignale des Sterns sind. Kapitel 6 zielt darauf ab, die hochenergetische Umgebung bekannter Exoplaneten zu charakterisieren und die Massenverlustraten der Planetenatmosphären abzuschätzen. Diese Arbeit basiert auf neu gewonnenen Daten des Instruments für weiche Röntgenstrahlung an Bord der Spectrum Roentgen Gamma (SRG) Mission, eROSITA, und wird komplementiert von Archivdaten von ROSAT, XMM-Newton und Chandra. Mithilfe dieser vier Röntgenquellenkataloge vermessen wir die Röntgenhelligkeit der Zentralsterne von bekannten Exoplanetensytemen im Energiebereich von 0,2-2 keV. Die Ergebnisse sind zusammen mit den errechneten Massenverlustraten von 287 Exoplaneten in einem Katalog zusammengefasst, darunter 96 Planeten, die zum ersten Mal durch neue eROSITA-Nachweise charakterisiert wurden. Bei 14 dieser Erstnachweise handelt es sich um transitierende Exoplaneten, die von ihrem Heimatstern so stark bestrahlt werden, dass beobachtbare Signale, ausgelöst durch die Verdampfung ihrer Atmosphäre, zu erwarten sind. Speziell diese Systeme eignen sich besonders für Folgebeobachtungen. Mit der nächsten Generation von Weltraumobservatorien wird die Röntgentransmissionsspektroskopie von extrasolaren Planetenatmosphären möglich sein, was nie dagewesene Details über die atmosphärische Zusammensetzung dieser Planeten ans Licht bringen wird. In Kapitel 7 modellieren wir Transmissionsspektren mithilfe eines vereinfachten Modells einer Exoplanetenatmosphäre um vorherzusagen, wie Transitbeobachtungen von Exoplaneten mit zukünftigen Röntgenmissionen wie Athena aussehen werden. Wir schätzen dann das beobachtbare Röntgentransmissionsspektrum für einen typischen Exoplaneten vom Typ Hot Jupiter ab, was uns einen Einblick in die zu erwartenden Fortschritte bei der Röntgenbeobachtung von Exoplaneten in den kommenden Jahrzehnten gibt. KW - exoplanets KW - x-rays KW - stellar physics KW - Exoplaneten KW - Röntgenstrahlen KW - stellare Physik Y1 - 2022 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:517-opus4-562152 PB - xiii, 92 ER - TY - JOUR A1 - Foster, Mary Grace A1 - Poppenhäger, Katja A1 - Ilić Petković, Nikoleta A1 - Schwope, Axel T1 - Exoplanet X-ray irradiation and evaporation rates with eROSITA JF - Astronomy and astrophysics : an international weekly journal N2 - High-energy irradiation is a driver for atmospheric evaporation and mass loss in exoplanets. This work is based on data from eROSITA, the soft X-ray instrument on board the Spectrum Roentgen Gamma mission, as well as on archival data from other missions. We aim to characterise the high-energy environment of known exoplanets and estimate their mass-loss rates. We use X-ray source catalogues from eROSITA, XMM-Newton, Chandra, and ROSAT to derive X-ray luminosities of exoplanet host stars in the 0.2–2 keV energy band with an underlying coronal, that is, optically thin thermal spectrum. We present a catalogue of stellar X-ray and EUV luminosities, exoplanetary X-ray and EUV irradiation fluxes, and estimated mass-loss rates for a total of 287 exoplanets, 96 of which are characterised for the first time based on new eROSITA detections. We identify 14 first-time X-ray detections of transiting exoplanets that are subject to irradiation levels known to cause observable evaporation signatures in other exoplanets. This makes them suitable targets for follow-up observations. KW - stars: coronae KW - stars: activity KW - planet-star interactions KW - planets and KW - satellites: atmospheres KW - X-rays: stars Y1 - 2022 U6 - https://doi.org/10.1051/0004-6361/202141097 SN - 0004-6361 SN - 1432-0746 VL - 661 PB - EDP Sciences CY - Les Ulis ER - TY - JOUR A1 - Fritsch, Daniel T1 - Revisiting the Cu-Zn disorder in kesterite type Cu2ZnSnSe4 employing a novel approach to hybrid functional calculations JF - Applied Sciences : open access journal N2 - In recent years, the search for more efficient and environmentally friendly materials to be employed in the next generation of thin film solar cell devices has seen a shift towards hybrid halide perovskites and chalcogenide materials crystallising in the kesterite crystal structure. Prime examples for the latter are Cu2ZnSnS4, Cu2ZnSnSe4, and their solid solution Cu2ZnSn(SxSe1-x)(4), where actual devices already demonstrated power conversion efficiencies of about 13 %. However, in their naturally occurring kesterite crystal structure, the so-called Cu-Zn disorder plays an important role and impacts the structural, electronic, and optical properties. To understand the influence of Cu-Zn disorder, we perform first-principles calculations based on density functional theory combined with special quasirandom structures to accurately model the cation disorder. Since the electronic band gaps and derived optical properties are severely underestimated by (semi)local exchange and correlation functionals, supplementary hybrid functional calculations have been performed. Concerning the latter, we additionally employ a recently devised technique to speed up structural relaxations for hybrid functional calculations. Our calculations show that the Cu-Zn disorder leads to a slight increase in the unit cell volume compared to the conventional kesterite structure showing full cation order, and that the band gap gets reduced by about 0.2 eV, which is in very good agreement with earlier experimental and theoretical findings. Our detailed results on structural, electronic, and optical properties will be discussed with respect to available experimental data, and will provide further insights into the atomistic origin of the disorder-induced band gap lowering in these promising kesterite type materials. KW - Cu2ZnSnSe4 KW - CZTSe KW - chalcogenide KW - kesterite KW - Cu-Zn disorder KW - density KW - functional theory KW - hybrid functional KW - special quasirandom structure Y1 - 2022 U6 - https://doi.org/10.3390/app12052576 SN - 2076-3417 VL - 12 IS - 5 PB - MDPI CY - Basel ER - TY - JOUR A1 - Fritsch, Tobias A1 - Kurpiers, Jona A1 - Roland, Steffen A1 - Tokmoldin, Nurlan A1 - Shoaee, Safa A1 - Ferron, Thomas A1 - Collins, Brian A. A1 - Janietz, Silvia A1 - Vandewal, Koen A1 - Neher, Dieter T1 - On the interplay between CT and singlet exciton emission in organic solar cells with small driving force and its impact on voltage loss JF - Advanced energy materials N2 - The interplay between free charge carriers, charge transfer (CT) states and singlet excitons (S-1) determines the recombination pathway and the resulting open circuit voltage (V-OC) of organic solar cells. By combining a well-aggregated low bandgap polymer with different blend ratios of the fullerenes PCBM and ICBA, the energy of the CT state (E-CT) is varied by 130 meV while leaving the S-1 energy of the polymer (ES1\[{E_{{{\rm{S}}_1}}}\]) unaffected. It is found that the polymer exciton dominates the radiative properties of the blend when ECT\[{E_{{\rm{CT}}}}\] approaches ES1\[{E_{{{\rm{S}}_1}}}\], while the V-OC remains limited by the non-radiative decay of the CT state. It is concluded that an increasing strength of the exciton in the optical spectra of organic solar cells will generally decrease the non-radiative voltage loss because it lowers the radiative V-OC limit (V-OC,V-rad), but not because it is more emissive. The analysis further suggests that electronic coupling between the CT state and the S-1 will not improve the V-OC, but rather reduce the V-OC,V-rad. It is anticipated that only at very low CT state absorption combined with a fairly high CT radiative efficiency the solar cell benefit from the radiative properties of the singlet excitons. KW - external quantum efficiency KW - organic photovoltaics KW - ternary blends KW - voltage losses Y1 - 2022 U6 - https://doi.org/10.1002/aenm.202200641 SN - 1614-6832 SN - 1614-6840 VL - 12 IS - 31 PB - Wiley-VCH CY - Weinheim ER - TY - THES A1 - Förste, Stefanie T1 - Assemblierung von Proteinkomplexen in vitro und in vivo T1 - Assembly of protein complexes in vitro and in vivo N2 - Proteine sind an praktisch allen Prozessen in lebenden Zellen maßgeblich beteiligt. Auch in der Biotechnologie werden Proteine in vielfältiger Weise eingesetzt. Ein Protein besteht aus einer Kette von Aminosäuren. Häufig lagern sich mehrere dieser Ketten zu größeren Strukturen und Funktionseinheiten, sogenannten Proteinkomplexen, zusammen. Kürzlich wurde gezeigt, dass eine Proteinkomplexbildung bereits während der Biosynthese der Proteine (co-translational) stattfinden kann und nicht stets erst danach (post-translational) erfolgt. Da Fehlassemblierungen von Proteinen zu Funktionsverlusten und adversen Effekten führen, ist eine präzise und verlässliche Proteinkomplexbildung sowohl für zelluläre Prozesse als auch für biotechnologische Anwendungen essenziell. Mit experimentellen Methoden lassen sich zwar u.a. die Stöchiometrie und die Struktur von Proteinkomplexen bestimmen, jedoch bisher nicht die Dynamik der Komplexbildung auf unterschiedlichen Zeitskalen. Daher sind grundlegende Mechanismen der Proteinkomplexbildung noch nicht vollständig verstanden. Die hier vorgestellte, auf experimentellen Erkenntnissen aufbauende, computergestützte Modellierung der Proteinkomplexbildung erlaubt eine umfassende Analyse des Einflusses physikalisch-chemischer Parameter auf den Assemblierungsprozess. Die Modelle bilden möglichst realistisch die experimentellen Systeme der Kooperationspartner (Bar-Ziv, Weizmann-Institut, Israel; Bukau und Kramer, Universität Heidelberg) ab, um damit die Assemblierung von Proteinkomplexen einerseits in einem quasi-zweidimensionalen synthetischen Expressionssystem (in vitro) und andererseits im Bakterium Escherichia coli (in vivo) untersuchen zu können. Mit Hilfe eines vereinfachten Expressionssystems, in dem die Proteine nur an die Chip-Oberfläche, aber nicht aneinander binden können, wird das theoretische Modell parametrisiert. In diesem vereinfachten in-vitro-System durchläuft die Effizienz der Komplexbildung drei Regime – ein bindedominiertes Regime, ein Mischregime und ein produktionsdominiertes Regime. Ihr Maximum erreicht die Effizienz dabei kurz nach dem Übergang vom bindedominierten ins Mischregime und fällt anschließend monoton ab. Sowohl im nicht-vereinfachten in-vitro- als auch im in-vivo-System koexistieren je zwei konkurrierende Assemblierungspfade: Im in-vitro-System erfolgt die Komplexbildung entweder spontan in wässriger Lösung (Lösungsassemblierung) oder aber in einer definierten Schrittfolge an der Chip-Oberfläche (Oberflächenassemblierung); Im in-vivo-System konkurrieren hingegen die co- und die post-translationale Komplexbildung. Es zeigt sich, dass die Dominanz der Assemblierungspfade im in-vitro-System zeitabhängig ist und u.a. durch die Limitierung und Stärke der Bindestellen auf der Chip-Oberfläche beeinflusst werden kann. Im in-vivo-System hat der räumliche Abstand zwischen den Syntheseorten der beiden Proteinkomponenten nur dann einen Einfluss auf die Komplexbildung, wenn die Untereinheiten schnell degradieren. In diesem Fall dominiert die co-translationale Assemblierung auch auf kurzen Zeitskalen deutlich, wohingegen es bei stabilen Untereinheiten zu einem Wechsel von der Dominanz der post- hin zu einer geringen Dominanz der co-translationalen Assemblierung kommt. Mit den in-silico-Modellen lässt sich neben der Dynamik u.a. auch die Lokalisierung der Komplexbildung und -bindung darstellen, was einen Vergleich der theoretischen Vorhersagen mit experimentellen Daten und somit eine Validierung der Modelle ermöglicht. Der hier präsentierte in-silico Ansatz ergänzt die experimentellen Methoden, und erlaubt so, deren Ergebnisse zu interpretieren und neue Erkenntnisse davon abzuleiten. KW - Assemblierung KW - Proteine KW - Multiproteinkomplexbildung KW - co-translationale Assemblierung KW - post-translationale Assemblierung KW - Lösung KW - Oberfläche KW - Lösungsassemblierung KW - Oberflächenassemblierung KW - co-translational KW - post-translational KW - assembly KW - proteins KW - multi protein complex formation Y1 - 2022 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:517-opus4-550742 ER - TY - JOUR A1 - Geier, Stephan A1 - Dorsch, Matti A1 - Pelisoli, Ingrid A1 - Reindl, Nicole A1 - Heber, Ulrich A1 - Irrgang, Andreas T1 - Radial velocity variability and the evolution of hot subdwarf stars JF - Astronomy and astrophysics : an international weekly journal N2 - Hot subdwarf stars represent a late and peculiar stage in the evolution of low-mass stars, since they are likely formed by close binary interactions. In this work, we perform a radial velocity (RV) variability study of a sample of 646 hot subdwarfs with multi-epoch radial velocities based on spectra from Sloan Digital Sky Survey (SDSS) and Large Sky Area Multi-Object Fibre Spectroscopic Telescope (LAMOST). The atmospheric parameters and RVs were taken from the literature. For stars with archival spectra but without literature values, we determined the parameters by fitting model atmospheres. In addition, we redetermined the atmospheric parameters and RVs for all the He-enriched sdO/Bs. This broad sample allowed us to study RV-variability as a function of the location in the T-eff - log g- and T-eff - log n(He)/n(H) diagrams in a statistically significant way. We used the fraction of RV-variable stars and the distribution of the maximum RV variations Delta RVmax as diagnostics. Both indicators turned out to be quite inhomogeneous across the studied parameter ranges. A striking feature is the completely dissimilar behaviour of He-poor and He-rich hot subdwarfs. While the former have a high fraction of close binaries, almost no significant RV variations could be detected for the latter. This has led us to the conclusion that there is likely no evolutionary connection between these subtypes. On the other hand, intermediate He-rich- and extreme He-rich sdOB/Os are more likely to be related. Furthermore, we conclude that the vast majority of this population is formed via one or several binary merger channels. Hot subdwarfs with temperatures cooler than similar to 24 000 K tend to show fewer and smaller RV-variations. These objects might constitute a new subpopulation of binaries with longer periods and late-type or compact companions. The RV-variability properties of the extreme horizontal branch (EHB) and corresponding post-EHB populations of the He-poor hot subdwarfs match and confirm the predicted evolutionary connection between them. Stars found below the canonical EHB at somewhat higher surface gravities show large RV variations and a high RV variability fraction. These properties are consistent with most of them being low-mass EHB stars or progenitors of low-mass helium white dwarfs in close binaries. KW - subdwarfs KW - binaries: spectroscopic KW - stars: horizontal-branch Y1 - 2022 U6 - https://doi.org/10.1051/0004-6361/202143022 SN - 0004-6361 SN - 1432-0746 VL - 661 PB - EDP Sciences CY - Les Ulis ER - TY - JOUR A1 - Geist, Emily A1 - Gallagher, John S. A1 - Kotulla, Ralf A1 - Oskinova, Lida A1 - Hamann, Wolf-Rainer A1 - Ramachandran, Varsha A1 - Sabbi, Elena A1 - Smith, Linda J. A1 - Kniazev, Alexey A1 - Nota, Antonella A1 - Rickard, Matthew J. T1 - Ionization and star formation in the giant H ii region SMC-N66 JF - Publications of the Astronomical Society of the Pacific N2 - The NGC 346 young stellar system and associated N66 giant H ii region in the Small Magellanic Cloud are the nearest example of a massive star-forming event in a low metallicity (Z approximate to 0.2Z (circle dot)) galaxy. With an age of less than or similar to 3 Myr this system provides a unique opportunity to study relationships between massive stars and their associated H ii region. Using archival data, we derive a total H alpha luminosity of L(H alpha) = 4.1 x 10(38) erg s(-1) corresponding to an H-photoionization rate of 3 x 10(50) s(-1). A comparison with a predicted stellar ionization rate derived from the more than 50 known O-stars in NGC 346, including massive stars recently classified from Hubble Space Telescope far-ultraviolet (FUV) spectra, indicates an approximate ionization balance. Spectra obtained with SALT suggest the ionization structure of N66 could be consistent with some leakage of ionizing photons. Due to the low metallicity, the FUV luminosity from NGC 346 is not confined to the interstellar cloud associated with N66. Ionization extends through much of the spatial extent of the N66 cloud complex, and most of the cloud mass is not ionized. The stellar mass estimated from nebular L(H alpha) appears to be lower than masses derived from the census of resolved stars which may indicate a disconnect between the formation of high and low mass stars in this region. We briefly discuss implications of the properties of N66 for studies of star formation and stellar feedback in low metallicity environments. Y1 - 2022 U6 - https://doi.org/10.1088/1538-3873/ac697b SN - 0004-6280 SN - 1538-3873 VL - 134 IS - 1036 PB - IOP Publishing CY - Bristol ER - TY - JOUR A1 - Gengel, Erik A1 - Pikovskij, Arkadij T1 - Phase reconstruction from oscillatory data with iterated Hilbert transform embeddings BT - benefits and limitations JF - Physica : D, Nonlinear phenomena N2 - In the data analysis of oscillatory systems, methods based on phase reconstruction are widely used to characterize phase-locking properties and inferring the phase dynamics. The main component in these studies is an extraction of the phase from a time series of an oscillating scalar observable. We discuss a practical procedure of phase reconstruction by virtue of a recently proposed method termed iterated Hilbert transform embeddings. We exemplify the potential benefits and limitations of the approach by applying it to a generic observable of a forced Stuart-Landau oscillator. Although in many cases, unavoidable amplitude modulation of the observed signal does not allow for perfect phase reconstruction, in cases of strong stability of oscillations and a high frequency of the forcing, iterated Hilbert transform embeddings significantly improve the quality of the reconstructed phase. We also demonstrate that for significant amplitude modulation, iterated embeddings do not provide any improvement. KW - Data analysis KW - Phase reconstruction KW - Hilbert transform Y1 - 2021 U6 - https://doi.org/10.1016/j.physd.2021.133070 SN - 0167-2789 SN - 1872-8022 VL - 429 PB - Elsevier CY - Amsterdam ER -