Gudiance on research data management and data sharing of qualitative research data

Die vorliegende Handreichung adressiert die besonderen Herausforderungen des Forschungsdatenma nagements (FDM) qualitativer Daten. Sie benennt zentrale Aspekte, die sowohl bei der Planung und Durchführung der Forschung als auch bei der Vorbereitung der Daten für die wissenschaftliche Nach nutzung berücksichtigt werden sollten. Ausgangspunkt sind die Besonderheiten qualitativer Forschung, die die Anwendung standardisierter und generischer FDM-Vorlagen häufig an ihre Grenzen führt. Die Handreichung beleuchtet zentrale Schritte des FDM wie die frühzeitige Einbindung von FDZ, die Gestaltung der informierten Einwilligung, die Entwicklung datensatzspezifischer Anonymisierungskonzepte und die umfassende Kontextualisierung der Daten. Sie befürwortet ein flexibles Instrumentarium, welches den offenen, iterativen Charakter qualitativer Forschung widerspiegelt und bietet Forschenden eine strukturierte Vorgehensweise für das FDM qualitativer Daten. Ein zentrales Anliegen ist die Förde rung einer Kultur des Data Sharing, die die wissenschaftliche Nachnutzung qualitativer Forschungsdaten ermöglicht, die Rechte aller Beteiligten wahrt und forschungsethischen Anforderungen entspricht. Die vorliegende Handreichung ist im Rahmen des Netzwerks QualidataNet (www.qualidatanet.org) entstanden, ein Netzwerk von Akteuren welches im Rahmen der Nationalen Forschungsdateninfrastruktur (NFDI) im Konsortium für die Sozial-, Verhaltens-, Bildungs- und Wirtschaftswissenschaften (KonsortSWD-NFDI4Society) aufgebaut wurde und betrieben wird. QualidataNet bündelt die Expertise mehrerer Forschungsdatenzentren (FDZ) und Data Provider, die spezialisierte Dienstleistungen für die Archivierung und Bereitstellung qualitativer Forschungsdaten anbieten

Investigations on order and disorder in a range of sodalites

This work is centered around analysis of the local atomic structure in synthetic sodalites through spectroscopic and X-ray scattering based analysis. A special focus lies on the application of pair distribution function analysis (PDF) and the determination of PDF data quality from laboratory instruments. The investigated samples were synthesized via hydrothermal synthesis for sodalites with ClO3- as template and AlSiO, GaSiO and AlGeO framework types. Sol gel synthesis was used to synthesize sodalites with H2O as template and ZnPO framework type. ClO3- was incorporated into sodalites with AlSiO, GaSiO and AlGeO framework types. Using PDF Rietveld, the effect of symmetry breaking at the template position on the local structure was described through two Na+ positions, that depend on the orientation of ClO3-. Interactions of ZnPO sodalites with incoporated H2O were analyzed at low temperature. Below 180 K, the disorder of extra-framework Na+ switches from dynamic to static disorder, as could be shown through temperature dependent Raman spectroscopy and PDF based structure optimization of largebox structure models

Adsorption of pharmaceuticals and personal care products in hydrophobic zeolites investigated with atomistic modelling

In this dissertation the interactions of pharmaceuticals and agent of personal care products (PPCPs) and hydrophobic zeolites are investigated computationally with atomistic modelling. PPCPs are pollutants that occur frequently in wastewater streams and zeolites can be selective molecular filters for their adsorption. This work provides a thorough understanding of the interactions between these molecules and hydrophobic zeolites to pave the way for their application in wastewater treatment. Various computational methods are employed throughout this work from wavefunction based "high accuracy" approaches over classical force fields to machine-learned potentials. Screening approaches consider a large number of possible PPCP-zeolite combinations allowing for the efficient identification of strongly interacting combinations for further study. The molecular shape-topology relation governing the affinity between zeolites and PPCPs is investigated and enhanced sampling simulations allow for the direct comparison with experimentally derived free energies. In addition to equilibrium interactions the diffusion behavior is considered to make recommendations for the development of selective and efficient filter materials for PPCP adsorption

Studienreport Adressat:innen von Peer-Disclosure sexualisierter Übergriffe und Gewalt

Dieser Studienreport kontextualisiert die Datenerhebung im Projekt "Peers als Adressat:innen von Disclosure sexualisierter Gewalterfahrungen". Der Begriff Disclosure steht für das Anvertrauen erlebter sexualisierter Gewalterfahrungen. Studien zeigen, dass sich Jugendliche, die sexualisierte Gewalt erfahren haben, häufig zunächst nicht erwachsenen Vertrauenspersonen, sondern Gleichaltrigen (Peers) anvertrauen. Beratungsstellen zu sexualisierter Gewalt greifen in ihren Präventionsangeboten zwar ein Anvertrauen (Disclosure) gegenüber Gleichaltrigen auf, können sich dabei jedoch nicht auf gesichertes Wissen über die damit verbundenen Implikationen stützen. In dieser vom Bundesministerium für Bildung und Forschung finanzierten Studie wurden problemzentrierte Interviews mit Betroffenen sexualisierter Gewalterfahrungen, Adressat:innen von Disclosure sowie Expert:inneninterviews mit Fachberater:innen geführt. Ziel der Studie war es zu ermitteln, welche Hilfebedarfe bei Jugendlichen und jungen Erwachsenen mit sexualisierten Gewalterfahrungen bestehen und entsprechende Präventions- und Beratungsangebote zu verbessern. Bei Qualiservice sind 35 Interviewtranskripte für die wissenschaftliche Nachnutzung archiviert

Automated first-principles highways for Mars exploration

The ambitious goal of a human mission to Mars brings forth new, challenging scientific problems posed by the planet's harsh environment. Central is the scarcity of natural resources on the planet, leaving its atmosphere and its regolith as the only sources of substances, such as oxygen and metals. The lack of fossil fuels particularly demands a technological paradigm shift, having electricity as the core driving force. A full electrochemical approach is therefore the only viable option, mainly based on molten salts electrolysis, but current solutions are not yet capable of selectively recovering metals. Moreover, targeted metal extraction highly depends on the composition of the local regolith, calling for fast and reliable recognition techniques, for instance, through vibrational spectra. Acceleration in these fields would be facilitated by having large databases of materials properties of interest, which help engineering optimal conditions, and comparing spectra. To date, both the design of metal electrowinning reactors and the recognition of minerals from vibrational spectra are largely limited by the scarce availability of data. First-principles simulations can be highly valuable to tackle this scarcity scenario and to provide a systematic framework to create such databases at large scale. However, several specific computational and methodological challenges for the generation of vibrational fingerprints and thermochemical data must be overcome. The central challenge lies in the lack of automated, accurate, and efficient methods designed to work together. In this thesis, we address this by developing a fully automated collection of novel approaches and workflows suitable for high-throughput applications, each tailored to a specific area, and, more importantly, designed to interoperate seamlessly. We start by focusing on the foundational issue of the predictive accuracy of density-functional theory (DFT) for transition metal compounds. We employ Hubbard-corrected DFT in its extended formulation, DFT+U+V, and develop an automated workflow that can compute from first-principles structurally and electronically self-consistent Hubbard parameters. Building on this foundation, we introduce a functional-agnostic, ab-initio workflow for infrared and Raman spectroscopy that combines finite fields and finite displacements to obtain Born effective charges, dielectric and Raman tensors, and phonons. To enable engineering selective electroreduction, we derive a grand-potential geometric formalism that generalizes corrosion stability diagrams in molten salts, explicitly parameterized by oxide-ion activity and applied potential. To improve the accuracy of finite-temperature free energies for the prediction of solid-dissolved species electrochemical equilibria, we then develop two distinct approaches for their efficient calculation. For solids, we couple the stochastic self-consistent harmonic approximation with on-the-fly actively trained machine-learning interatomic potentials. To address the thermodynamics of dissolved species, we introduce an automated framework that couples molecular dynamics methods with equivariant neural network force fields and ensemble uncertainty quantification schemes. Together, these contributions deliver a coherent highway of automation for a scarcity-driven paradigm

Exploring community participation in digital health tool implementation to enhance health equity in low and middle-income countries and humanitarian contexts

Health inequities, arising from socio-economic, political, environmental, and technological determinants, are the unfair differences between population groups. These inequities are widespread within low and middle-income countries and humanitarian contexts and can result in uneven health outcomes. Digital health offers potential to overcome complex health challenges in these contexts. Community participation involves collaborating with communities to address real-world needs. However, superficial participation and digital exclusion can undermine digital health benefits and exacerbate inequities. This research explored how community participation has been adopted as an implementation mechanism for digital health tool development in low and middle-income countries (LMIC) and humanitarian contexts. This research comprised three methodological phases: A systematic scoping review synthesised relevant scholarly literature on this topic. Qualitative interviews with digital health experts and humanitarian practitioners outlined contemporary digital health implementation practices in relation to participation and responded to knowledge gaps identified within the literature. This was followed by an in-depth examination of a unique and intentional community participatory method to develop the ‘Oky’, a smartphone digital health tool to support adolescent girls with menstruation to indicate what is feasible in this regard. The literature indicated a dearth of attention to community participation in digital health tools. Authorship and implementation were largely led by Global North authors, indicating international power dynamics over low-and-middle-income challenges. The interviews revealed that community participation did occur in various forms in practice; however, it tended to be ad hoc, superficial and uneven, due to contextual and organisational factors. The unique community participatory method highlighted the feasibility of community participation in the implementation of digital health tools in diverse low and middle-income and humanitarian contexts. However, its success depended upon contextual, implementation and collaborative conditions. This research found that community participation implementation norms vary in intensity, inclusion, and influence in the development of digital health tools. Current practice highlights that, in general, community participation in digital health implementation is undervalued, under-supported, and underreported. However, when intentionally undertaken and appropriately resourced, community participation is possible in LMIC and humanitarian contexts and can contribute towards health equity gains

Seasonal evolution and spatial variability of sea ice properties from multi-frequency electromagnetic induction sounding

This thesis advances electromagnetic (EM) induction sounding methods for measuring sea ice thickness and internal layers, focusing on the sub-ice platelet layer (SIPL) and slush. The SIPL is a layer of loosely aggregated ice crystals beneath Antarctic sea ice, characterized by exceptionally high biological activity, substantial regional contributions to sea ice mass, and its role as an indicator of ice shelf--ocean interactions. In the first study, we analyzed approximately 1000 km of multi-frequency EM survey data collected within a single season on fast ice in Atka Bay, eastern Weddell Sea, with a GEM-2 towed by a snowmobile. This unprecedented dataset allowed us to resolve both SIPL thickness and ice plus snow thicknesses. Using an open-source inversion framework, detailed spatial maps of SIPL thickness and conductivity were produced. SIPL solid fractions were estimated from SIPL conductivities and ranged from 0.11 to 0.28. Calibration in a zero-conductivity environment minimized sensor drift and offsets. Validation against drill hole measurements showed that both EM-derived SIPL thickness and ice plus snow thickness were accurate within a few decimeters. Results revealed regional patterns of platelet ice accumulation and provided the first bay-wide SIPL map including ice shelf fringes, with modal thicknesses around 5 m, local minima around 2 m and previously uninvestigated local maxima reaching up to 9 m in the south-eastern bay. In the second study, we use the GEM-2 to investigate slush from sea water flooding snow-covered sea ice. In Antarctica, this promotes snow-ice formation, contributing up to 25 % of ice thickness in young first-year ice in the Weddell Sea, while in the Arctic, it is rarer but may become more common under climate change, additionally posing travel safety concerns for Arctic communities. We showed that multi-frequency EM sounding can resolve slush and ice plus snow thickness jointly, with the optimal frequency combination achieving mean absolute errors below 5 cm for slush up to 60 cm in inversions of modelled data. Field surveys in Qikiqtarjuaq, Nunavut, Canada, confirmed robustness under variable conditions for slush up to 20 cm. A reliable height-step calibration routine using a wooden ladder was established and calibration parameters remained stable over two weeks for a GEM-2 sensor of the latest generation. In Antarctica, the combination of platelet ice and surface slush measurements could enable more accurate assessments of sea ice mass balance changes. In the Arctic, this work represents an initial step towards developing an operational system that can support local communities in mapping hazardous areas. Because access to potentially hazardous ice, particularly thin or slush-covered areas, is restricted when using an EM sensor mounted on a sled pulled by a snowmobile, we tested a drone-based system to extend its operational reach. A GEM-2 combined with custom altitude and attitude monitoring was flown as suspended load or sled-towed by a drone over landfast sea ice near Qikiqtarjuaq, Nunavut, Canada. Drone hover tests caused high EM noise at a 4 m distance, decreasing below thresholds required for 5 cm thickness resolution at 7 m. An in-flight calibration was tested, and the resulting calibrated EM signals differed only slightly from those obtained with ladder-based calibration, confirming effective calibration without the use of a ladder. When the GEM-2 was used with the drone, the thickness profiles agreed well with drill hole measurements, with mean thickness differences below 10 cm and closely matching thickness distributions. Flight stability was high, with sensor roll and pitch standard deviations below 3° and maxima around ±10°, ensuring reliable sensor orientation. These results confirm that the drone-borne EM sensor can provide accurate ice thickness measurements while minimizing operator risk and enabling surveys over thin or hazardous ice. Together, these studies advance EM methods for mapping sub-ice platelet and slush layers and introduce innovative approaches for airborne thickness surveys. By providing high-resolution, field-validated tools, this work enhances our ability to monitor and understand the mass balance and structural complexity of polar sea ice and improve safety on sea ice

Thermal Transport Mechanisms of Phonons, Diffusons, Electrons, and Ions in Functional Materials

The design of advanced functional materials relies on a fundamental understanding of heat transport processes, which are governed by multiple thermal carriers including phonons, diffusons, electrons, and mobile ions. Each of these carriers interacts with the underlying atomic structure through mechanisms closely related to lattice dynamics and anharmonicity. In this thesis, I systematically investigate thermal transport behavior in solid-state materials—ranging from two-dimensional crystals to layered and bulk compounds—with a focus on identifying the distinct contributions from phononic, diffusonic, electronic, and ionic channels. Employing a theoretical framework which incorporates first-principles anharmonic lattice dynamics into a unified heat transport theory, I explore how intrinsic structural features and anharmonic interactions influence thermal conductivity. The findings provide insights into carrier scattering processes, transport anisotropy, and temperature-dependent conductivity trends. Firstly, I focus on the impact of phonon transport on thermal properties by employing the two-channel model, which distinguishes between propagating phonon modes and diffusive (locally confined or non-propagating) vibrational modes. In Chapter 3, I examine the potential utilization of the diverse crystal structure found in Cu2Te for on/off thermal conductivity switching. In Chapter 4, I find that the nitride perovskite LaWN3 displays strong anharmonic lattice dynamics manifested into a low lattice thermal conductivity and a non-standard temperature dependence. In Chapter 5, I investigate the thermal properties of Ag8SnSe6. Despite being a crystal, Ag8SnSe6 exhibits an exceptionally-low and nearly temperature independent lattice thermal conductivity. Secondly, another key heat carrier, electrons, is introduced and investigated. In Chapters 6, I focus on the effects of high order phonon scattering and electron-phonon scattering on thermal properties in two-dimensional 2H-TaS2. In Chapters 7, the early concept of a “phonon-glass-electron-crystal” for enhancing the thermoelectric figure of merit (ZT) is explored theoretically in layered Ge-Se crystals, where phonon transport exhibits wave-like behavior. Finally, I employ a hybrid approach combining the Green-Kubo formalism and molecular dynamics based on machine-learning potential to predict the thermal conductivity of Li3OCl. I systematically analyze the contributions of atomic vibrations, ion transport, and vibrationsions couplings to its thermal conductivity. It is found that as temperatures increase, Li3OCl transitions into a quasi-liquid state, resulting in a substantial ion migration that contributes non-negligibly to thermal conductivity. These findings are expected to enhance the fundamental understanding of thermal properties in solids and promote the practical applications of functional materials

From Disruption to Reaction: The Eschatology of Silicon Valley

This article contends that Silicon Valley’s apparent rightward turn reflects a structural continuity rather than a rupture with its founding ideology. Reconstructing the genealogy of the Californian Ideology, it shows how the fusion of libertarian market thought and countercultural individualism evolved into technocracy, meritocracy, and state platform capitalism. These formations exhibit clear affinities with neo-reactionary and accelerationist currents that reject democracy in favor of hierarchical, expert rule. Drawing on Geiger’s notion of high-tech eschatology, the article argues that contemporary tech elites mobilize apocalyptic and redemptive narratives to frame technological domination as inevitable and salvific. Silicon Valley’s endgame thus appears as a post-democratic order in which optimization replaces equality and technological destiny substitutes for political choice.005

Guidance on anonymization and pseudonymization of qualitative text-based research data : translated and adapted version of the Qualiservice Working Paper QS-WP-5-2023, status: 2023

With this guideline, we demonstrate ways in which qualitative text-based research materials can be anonymized or pseudonymized, ensuring that the personal rights of participants are protected while also enabling scientific reuse. We take ethical and data protection aspects into account and present practical instructions and application examples for anonymizing or pseudonymizing qualitative text-based research materials. We illustrate approaches to replacing personal information and advocate for a sensitive approach that aims to preserve the reuse value of a dataset as much as possible, while avoiding both under- and over-anonymization. To support efficient implementation, Qualiservice has developed the anonymization tool QualiAnon for text-based research data in collaboration with researchers. The tool is freely available for use and is also introduced in this guideline.QS-WP-9-202