ALBERT

Description: Pyrroloquinoline quinone (PQQ) is an important cofactor of calcium‐ and lanthanide‐dependent alcohol dehydrogenases, and has been known for over 30 years. Crystal structures of Ca–MDH enzymes (MDH is methanol dehydrogenase) have been known for some time; however, crystal structures of PQQ with biorelevant metal ions have been lacking in the literature for decades. We report here the first crystal structure analysis of a Ca–PQQ complex outside the protein environment, namely, poly[[undecaaquabis(μ‐4,5‐dioxo‐4,5‐dihydro‐1H‐pyrrolo[2,3‐f]quinoline‐2,7,9‐tricarboxylato)tricalcium(II)] dihydrate], {[Ca3(C14H3N2O8)2(H2O)11]·2H2O}n. The complex crystallized as Ca3PQQ2·13H2O with Ca2+ in three different positions and PQQ3−, including an extensive hydrogen‐bond network. Similarities and differences to the recently reported structure with biorelevant europium (Eu2PQQ2) are discussed.

Description: Pyrroloquinoline quinone (PQQ) is an important cofactor of calcium‐ and lanthanide‐dependent alcohol dehydrogenases. The crystal structure of a Ca–PQQ complex (Ca3PQQ2·13H2O) is reported for the first time outside a protein environment. image

Description: research

Description: During evaporation of natural and synthetic K–Mg–Cl brines, the formation of almost square plate-like crystals of potassium carnallite (potassium chloride magnesium dichloride hexahydrate) was observed. A single-crystal structure analysis revealed a monoclinic cell [a = 9.251 (2), b = 9.516 (2), c = 13.217 (4) Å, β = 90.06 (2)° and space group C2/c]. The structure is isomorphous with other carnallite-type compounds, such as NH4Cl·MgCl2·6H2O. Until now, natural and synthetic carnallite, KCl·MgCl2·6H2O, was only known in its orthorhombic form [a = 16.0780 (3), b = 22.3850 (5), c = 9.5422 (2) Å and space group Pnna].

Description: MgCO3·MgCl2·7H2O is the only known neutral magnesium carbonate containing chloride ions at ambient conditions. According to the literature, only small and twinned crystals of this double salt could be synthesised in a concentrated solution of MgCl2. For the crystal structure solution, single-crystal diffraction was carried out at a synchrotron radiation source. The monoclinic crystal structure (space group Cc) exhibits double chains of MgO octahedra linked by corners, connected by carbonate units and water molecules. The chloride ions are positioned between these double chains parallel to the (100) plane. Dry MgCO3·MgCl2·7H2O decomposes in the air to chlorartinite, Mg2(OH)Cl(CO3)·nH2O (n = 2 or 3). This work includes an extensive characterization of the title compound by powder X-ray diffraction, thermal analysis, SEM and vibrational spectroscopy.

Description: Relativistic electron diffraction depends on linear and quadratic terms in the electric potential, the latter being neglected in the frequently used relativistically corrected Schrödinger equation. The quadratic electric potential term modifies atomic scattering amplitudes in particular for large-angle scattering and backscattering. The respective correction increases with increasing scattering angle, increasing atomic number and increasing kinetic energy. Conventional tabulations for electron scattering and its large-angle extrapolations can be amended in closed form by a universal correction based on the screened Coulomb potential squared.

Description: Since the middle of the 20th century, human society experiences a "Great Acceleration" manifesting in historically remarkable growth rates that create severe sustainability problems. The globally exploding potentials of information and knowledge exchange have been and are vital drivers for this acceleration. Society has now come to the point that it requires a "Great Transformation" towards sustainability to ensure the viability of the planet for a vital society. The energy transition plays a central role for this transformation. In this context, human society has developed a comparably good understanding of the necessary infrastructural changes of this transition. For transforming the patterns of energy production and use in an energy transition as part of the "Great Transformation", this process of change now needs to strengthen its focus on information, communication, and knowledge systems. Human society needs to establish a knowledge system that has the potential to create usable knowledge for sustainability solutions. This requires organizing a communication system that is sufficiently complex, interconnected, and, at the same time, efficient for integrating reflexive, open-ended, inter- and transdisciplinary learning, evaluation, and knowledge co-production processes across multiple levels. This challenge opens a wide field of research. This cumulative dissertation contributes to research in this direction by applying a systemic sustainability perspective on the content and organization of communication in the field of research on sustainable energy and the operational level of municipal climate action as part of the energy transition. Regarding sustainability, this thesis uses strong sustainability and its principles as a frame for evaluating the content of communication. Regarding the systemic perspective, the thesis particularly relies on the following theories: (i) the human-environment system model by R. Scholz as an overarching framework regarding interactions between humans and nature, (ii) social systems theory by N. Luhmann to reflect the complexity of society, (iii) knowledge management to consider the human character of knowledge and a practice-oriented perspective, and (iv) management cybernetics, in particular, the Viable System Model by S. Beer as a framework to analyze and assess organizational structures. Furthermore, the thesis leverages the potential of text mining as a method to identify and visualize patterns in texts that reflect prevalent paradigms in communication. The thesis applies the above conceptual and methodological basis in three case studies. Case Study 1 investigates the measures proposed in 16 municipal climate action plans of regional centers in Lower Saxony, Germany. It uses a text mining approach in the form of an Summary interpretation network analysis. It analyzes how different societal subsystems are connected at the semantic level and to what extent sustainability principles can be recognized. Case Study 2 analyzes and reflects paradigms and discursive network structures in international scientific publications on sustainable energy. The study investigates 26533 abstracts published from 1990 to 2016 using a text mining approach, in particular topic modeling via latent Dirichlet allocation. Case Study 3 turns again to the cases of municipal climate action in Lower Saxony examined in Case Study 1. It examines the involvement of climate action managers of these cities in multilevel knowledge processes. Using design principles for knowledge systems, it evaluates to what extent knowledge is managed in this field across levels for supporting the energy transition and to what extent local innovation potential is leveraged or supported. The three case studies show that international research on sustainable energy and municipal climate action in Germany provide promising contributions to achieve a transformation towards sustainability but do not fully reflect the complexity of society and still support a growth paradigm, in contrast to a holistic sustainability paradigm. Further, the case studies show that research and local action are actively engaging with the diversity of energy technologies but are lagging in dealing with the socio-epistemic (communication) system, especially with regard to achieving cohesion. Using the example of German municipalities, Case Studies 1 and 3 highlight the challenges of achieving coherent local action for sustainability and bottom-up organizational learning due to incomplete or uncoordinated multilevel knowledge exchange. At the same time, the studies also point out opportunities for supporting the required coherent multilevel learning processes based on local knowledge. This can be achieved, for instance, by strengthening the coordinating role of intermediary organizational units or establishing closer interactions between the local operational units and the national level. The thesis interprets and synthesizes the results of the three case studies from its systemic sustainability perspective. On this basis, it provides several generalized recommendations that should be followed for establishing viable communication systems, especially but not exclusively in policy-making: Systemic holism: Consider matter, energy, and information flows as an integrated triplet in the context of scales, structures, and time in the various subsystems. Knowledge society: Focus on the socio-epistemic (communication) system, e.g., using the perspective of knowledge systems and associated design principles considering, for instance, working environments across horizontal and vertical levels, knowledge forms and types, and knowledge processes. Sufficiency communication: Emphasize sufficiency approaches, make it attractive, and find differentiated ways for communicating them. Multilevel cohesion and innovation: Achieve cohesion between the local and higher levels and leverage local innovations while avoiding isolated local action. Organizational interface design: Define the role of organizational units by the interactions they create at the interfaces with and between societal subsystems. Local transdisciplinarity: Support local transdisciplinary approaches integrating various subsystems, especially industry, while coordinating these approaches from a higher level for leveraging local innovation. Digital public system: Exploit existing digital technologies or infrastructures in the public system and recognize the value of data in the public sphere for achieving cohesion. Beyond the above recommendations, this thesis suggests that potential for further research lies in: Advancing nature-inspired systemic frameworks. Understanding the structure and creation of human knowledge. Developing text mining methodologies towards solution-oriented approaches.

Description: The transdisciplinary research mode has gained prominence in the research on and for sustainability transformations. Yet, solution-oriented research addressing complex sustainability problems has become complex itself, with new transdisciplinary research formats being developed and tested for this purpose. Application of new formats offers learning potentials from experience. To this end, we accompanied fourteen research projects conceptualized as real-world labs (RwLs) from 2015 to 2018. RwLs were part of a funding program on "Science for Sustainability" in the German federal state of Baden-Württemberg. Here, we combine conceptual and empirical work to a structured collection of experiences and provide a comprehensive account of RwLs. First, we outline characteristics of RwLs as transformation oriented, transdisciplinary research approach, using experiments, enabling learning and having a long-term orientation. Second, we outline eleven success factors and concrete design notes we gained through a survey of the 14 RwLs: (1) find the right balance between scientific and societal aims, (2) address the practitioners needs and restrictions, (3) make use of the experimentation concept, (4) actively communicate, (5) develop a "collaboration culture", (6) be attached to concrete sites, (7) create lasting impact and transferability, (8) plan for sufficient time and financial means, (9) adaptability, (10) research-based learning, and (11) recognize dependency on external actors. Characteristics and success factors are combined to illustrate practical challenges in RwLs. Third, we show which methods could be used to cope with challenges in RwLs. We conclude discussing the state of debate on RwLs and outline future avenues of research.

Description: Practices of urban experimentation are currently seen as a promising approach to making planning processes more collaborative and adaptive. The practices develop not only in the context of ideal-type concepts of urban experiments and urban labs but also organically in specific governance contexts. We present such an organic case in the city of Wuppertal, Germany, centred around a so-called change-maker initiative, "Utopiastadt." This initiative joined forces with the city administration and collaborated with a private property owner and the local economic development agency in an unusual planning process for the development of a central brownfield site. Ultimately, the consortium jointly published a framework concept that picked up the vision of the "Utopiastadt Campus" as an open-ended catalyst area for pilot projects and experiments on sustainability and city development. The concept was adopted by the city council and Utopiastadt purchased more than 50% of the land. In order to analyse the wider governance context and power struggles, we apply the social-constructivist theory of Strategic Action Fields (SAFs). We focused on the phases of contention and settlement, the shift in interaction forms, the role of an area development board as an internal governance unit and the influences of proximate fields, strategic action, and state facilitation on the development. We aim to demonstrate the potential of the theory of SAFs to understand a long-term urban development process and how an episode of experimentation evolved within this process. We discuss the theory's shortcomings and reflect critically on whether the process contributed to strengthening collaborative and experimental approaches in the governance of city development.

Description: Citizen science is a transdisciplinary approach that responds to the current science policy agenda: in terms of supporting open science, and by using a range of science communication instruments. In particular, it opens up scientific research processes by involving citizens at different phases; this also creates a range of opportunities for science communication to happen This article explores methodological and practical characteristics of citizen science as a form of science communication by examining three case studies that took different approaches to citizens' participation in science. Through these, it becomes clear that communication in citizen science is "always" science communication and an essential part of "doing science".

Description: Science and education are central fields and a lever for sustainable development. With the newly developed student teaching and learning format "Transformative Innovation Lab" - TIL for short - students are to be enabled to conduct independent transformative research. To this end, the researchers, under the direction of the Wuppertal Institute, developed and tested the new learning concept in the project "Development, testing and dissemination of new qualification offers for 'change agents' for transformative learning using the real-world laboratory approach" (EEVA). The detailed results and numerous implementation tips have been published in a practical handbook aimed at academic teaching staff and other multipliers.

Description: It is shown that it is possible to perform combined X-ray and neutron single-crystal studies in the same diamond anvil cell (DAC). A modified Merrill–Bassett DAC equipped with an inflatable membrane filled with He gas has been developed. It can be used on laboratory X-ray and synchrotron diffractometers as well as on neutron instruments. The data processing procedures and a joint structural refinement of the high-pressure synchrotron and neutron single-crystal data are presented and discussed for the first time.

Description: White-beam X-ray topography has been performed to provide direct evidence of micro-voids in dislocation-free high-purity germanium single crystals. The voids are visible because of a dynamical diffraction contrast. It is shown that voids occur only in dislocation-free parts of the crystal and do not show up in regions with homogeneous and moderate dislocation density. It is further suggested that the voids originate from clustering of vacancies during the growth process. A general method is proposed to verify the presence of voids for any crystalline material of high structural perfection.

Description: High-quality single-crystal X-ray diffraction measurements are a prerequisite for obtaining precise and reliable structure data and electron densities. The single crystal should therefore fulfill several conditions, of which a regular defined shape is of particularly high importance for compounds consisting of heavy elements with high X-ray absorption coefficients. The absorption of X-rays passing through a 50 µm-thick LiNbO3 crystal can reduce the transmission of Mo Kα radiation by several tens of percent, which makes an absorption correction of the reflection intensities necessary. In order to reduce ambiguities concerning the shape of a crystal, used for the necessary absorption correction, a method for preparation of regularly shaped single crystals out of large samples is presented and evaluated. This method utilizes a focused ion beam to cut crystals with defined size and shape reproducibly and carefully without splintering. For evaluation, a single-crystal X-ray diffraction study using a laboratory diffractometer is presented, comparing differently prepared LiNbO3 crystals originating from the same macroscopic crystal plate. Results of the data reduction, structure refinement and electron density reconstruction indicate qualitatively similar values for all prepared crystals. Thus, the different preparation techniques have a smaller impact than expected. However, the atomic coordinates, electron densities and atomic charges are supposed to be more reliable since the focused-ion-beam-prepared crystal exhibits the smallest extinction influences. This preparation technique is especially recommended for susceptible samples, for cases where a minimal invasive preparation procedure is needed, and for the preparation of crystals from specific areas, complex material architectures and materials that cannot be prepared with common methods (breaking or grinding).

Description: Entangled embedded periodic nets and crystal frameworks are defined, along with their dimension type, homogeneity type, adjacency depth and periodic isotopy type. Periodic isotopy classifications are obtained for various families of embedded nets with small quotient graphs. The 25 periodic isotopy classes of depth-1 embedded nets with a single-vertex quotient graph are enumerated. Additionally, a classification is given of embeddings of n-fold copies of pcu with all connected components in a parallel orientation and n vertices in a repeat unit, as well as demonstrations of their maximal symmetry periodic isotopes. The methodology of linear graph knots on the flat 3-torus [0,1)3 is introduced. These graph knots, with linear edges, are spatial embeddings of the labelled quotient graphs of an embedded net which are associated with its periodicity bases.

Description: Crystallographic textures, as they develop for example during cold forming, can have a significant influence on the mechanical properties of metals, such as plastic anisotropy. Textures are typically characterized by a non-uniform distribution of crystallographic orientations that can be measured by diffraction experiments like electron backscatter diffraction (EBSD). Such experimental data usually contain a large number of data points, which must be significantly reduced to be used for numerical modeling. However, the challenge in such data reduction is to preserve the important characteristics of the experimental data, while reducing the volume and preserving the computational efficiency of the numerical model. For example, in micromechanical modeling, representative volume elements (RVEs) of the real microstructure are generated and the mechanical properties of these RVEs are studied by the crystal plasticity finite element method. In this work, a new method is developed for extracting a reduced set of orientations from EBSD data containing a large number of orientations. This approach is based on the established integer approximation method and it minimizes its shortcomings. Furthermore, the L1 norm is applied as an error function; this is commonly used in texture analysis for quantitative assessment of the degree of approximation and can be used to control the convergence behavior. The method is tested on four experimental data sets to demonstrate its capabilities. This new method for the purposeful reduction of a set of orientations into equally weighted orientations is not only suitable for numerical simulation but also shows improvement in results in comparison with other available methods.

Description: The crystal structure of the mineral malayaite has been studied by single-crystal X-ray diffraction at a temperature of 20 K and by calculation of its phonon dispersion using density functional perturbation theory. The X-ray diffraction data show first-order satellite diffraction maxima at positions q = 0.2606 (8)b*, that are absent at room temperature. The computed phonon dispersion indicates unstable modes associated with dynamic displacements of the Ca atoms. The largest-frequency modulus of these phonon instabilities is located close to a wavevector of q = 0.3b*. These results indicate that the malayaite crystal structure is incommensurately modulated by static displacement of the Ca atoms at low temperatures, caused by the softening of an optic phonon with Bg symmetry.

Description: The generalized Darwin–Hamilton equations [Wuttke (2014). Acta Cryst. A70, 429–440] describe multiple Bragg reflection from a thick, ideally imperfect crystal. These equations are simplified by making full use of energy conservation, and it is demonstrated that the conventional two-ray Darwin–Hamilton equations are obtained as a first-order approximation. Then an efficient numeric solution method is presented, based on a transfer matrix for discretized directional distribution functions and on spectral collocation in the depth coordinate. Example solutions illustrate the orientational spread of multiply reflected rays and the distortion of rocking curves, especially if the detector only covers a finite solid angle.

Description: During investigations of the formation of hydrated magnesium carbonates, a sample of the previously unknown magnesium carbonate hexahydrate (MgCO3·6H2O) was synthesized in an aqueous solution at 273.15 K. The crystal structure consists of edge-linked isolated pairs of Mg(CO3)(H2O)4 octahedra and noncoordinating water molecules, and exhibits similarities to NiCO3·5.5H2O (hellyerite). The recorded X-ray diffraction pattern and the Raman spectra confirmed the formation of a new phase and its transformation to magnesium carbonate trihydrate (MgCO3·3H2O) at room temperature.

Description: To which extent do happiness correlates contribute to the stability of life satisfaction? Which method is appropriate to provide a conclusive answer to this question? Based on life satisfaction data of the German SOEP, we show that by Negative Binomial quasi-maximum likelihood estimation statements can be made as to how far correlates of happiness contribute to the stabilisation of life satisfaction. The results show that happiness correlates which are generally associated with a positive change in life satisfaction, also stabilise life satisfaction and destabilise dissatisfaction with life. In such as they lower the probability of leaving positive states of life satisfaction and increase the probability of leaving dissatisfied states. This in particular applies to regular exercise, volunteering and living in a marriage. We further conclude that both patterns in response behaviour and the quality of the measurement instrument, the life satisfaction scale, have a significant effect on the variation and stability of reported life satisfaction.

Description: In recent years, X-ray speckle-tracking techniques have emerged as viable tools for wavefront metrology and sample imaging applications. These methods are based on the measurement of near-field images. Thanks to their simple experimental setup, high angular sensitivity and compatibility with low-coherence sources, these methods have been actively developed for use with synchrotron and laboratory light sources. Not only do speckle-tracking techniques give the potential for high-resolution imaging, but they also provide rapid and robust characterization of aberrations of X-ray optical elements, focal spot profiles, and sample position and transmission properties. In order to realize these capabilities, software implementations are required that are equally rapid and robust. To address this need, a software suite has been developed for the ptychographic X-ray speckle-tracking technique, an X-ray speckle-based method suitable for highly divergent wavefields. The software suite is written in Python 3, with an OpenCL back end for GPU and multi-CPU core processing. It is accessible as a Python module, through the command line or through a graphical user interface, and is available as source code under Version 3 or later of the GNU General Public License.

Description: The target of zero emissions sets a new standard for industry and industrial policy. Industrial policy in the twenty-first century must aim to achieve zero emissions in the energy and emissions intensive industries. Sectors such as steel, cement, and chemicals have so far largely been sheltered from the effects of climate policy. A major shift is needed, from contemporary industrial policy that mainly protects industry to policy strategies that transform the industry. For this purpose, we draw on a wide range of literatures including engineering, economics, policy, governance, and innovation studies to propose a comprehensive industrial policy framework. The policy framework relies on six pillars: directionality, knowledge creation and innovation, creating and reshaping markets, building capacity for governance and change, international coherence, and sensitivity to socio-economic implications of phase-outs. Complementary solutions relying on technological, organizational, and behavioural change must be pursued in parallel and throughout whole value chains. Current policy is limited to supporting mainly some options, e.g. energy efficiency and recycling, with some regions also adopting carbon pricing, although most often exempting the energy and emissions intensive industries. An extended range of options, such as demand management, materials efficiency, and electrification, must also be pursued to reach zero emissions. New policy research and evaluation approaches are needed to support and assess progress as these industries have hitherto largely been overlooked in domestic climate policy as well as international negotiations.

Description: Cities and municipalities have had to endure a great deal in recent years, including a global coronavirus pandemic, fire disasters in the US and devastating floods like those in Germany. These are also consequences of anthropogenic climate change, and cities have to be better prepared for such events in future. In particular, the cata-strophic flooding Germany experienced in July 2021 demonstrated how ill-equipped municipalities are for this type of incident. In this paper, we look at how cities can become more resilient, sustainable and ready for the future.

Description: Nutrition is one of the most important areas for the great transformation. So how can a shift towards a sustainable food system be achieved? This paper addresses this question - based on more than ten years of research on sustainable nutrition at the Wuppertal Institute. It focuses on public catering, because even small changes - for example in the choice of ingredients - have a huge impact here. With appropriate policy frameworks, public catering can serve as an easily accessible place for consumers to experience sustainable food and at the same time be a reliable buyer of biodiversity and climate-friendly food from farmers. However, other actors are also needed for a transformation of the food system: The "Zukunftsimpuls" addresses politics, (agricultural) industry, science and every individual - because the transformation of the food system is a task for the entire society.