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Die neue Aufgabe der internen Kommunikation: schwierige Unternehmenspersönlichkeiten erkennen
(2023)
Among all additive manufacturing processes, Directed Energy Deposition-Arc (DED-Arc) shows significantly shorter production times and is particularly suitable for large-volume components of simple to medium complexity. To exploit the full potential of this process, the microstructural, mechanical and corrosion behavior have to be studied. High stickout distances lead to a large offset, which leads to an instable electric arc and thus defects such as lack of fusion. Since corrosion preferentially occurs at such defects, the main objective of this work is to investigate the influence of the stickout distance on the corrosion
behavior and microstructure of stainless steel manufactured by DED-Arc.
Within the heterogenous structure of the manufactured samples lack of fusion defects were detected. The quantity of such defects was reduced by applying a shorter stickout distance. The corrosion behavior of the additively manufactured specimens was investigated by means of potentiodynamic polarization measurements. The semi-logarithmic current density potential curves showed a similar course and thus similar corrosion resistance like that of the conventionally forged sample. The polarization curve of the reference material shows numerous current peaks, both in the anodic and cathodic regions. This metastable behavior is induced by the presence of manganese sulfides. On the sample surface a local attack by pitting corrosion was identified.
Recent years have seen a sharp increase in the development of deep learning and artificial intelligence-based molecular informatics. There has been a growing interest in applying deep learning to several subfields, including the digital transformation of synthetic chemistry, extraction of chemical information from the scientific literature, and AI in natural product-based drug discovery. The application of AI to molecular informatics is still constrained by the fact that most of the data used for training and testing deep learning models are not available as FAIR and open data. As open science practices continue to grow in popularity, initiatives which support FAIR and open data as well as open-source software have emerged. It is becoming increasingly important for researchers in the field of molecular informatics to embrace open science and to submit data and software in open repositories. With the advent of open-source deep learning frameworks and cloud computing platforms, academic researchers are now able to deploy and test their own deep learning models with ease. With the development of new and faster hardware for deep learning and the increasing number of initiatives towards digital research data management infrastructures, as well as a culture promoting open data, open source, and open science, AI-driven molecular informatics will continue to grow. This review examines the current state of open data and open algorithms in molecular informatics, as well as ways in which they could be improved in future.
Theoretischer Hintergrund: Mut ist ein bislang wenig erforschtes Konstrukt. In der Forschung existieren unterschiedliche Betrachtungsweisen und Annahmen, u.a. hinsichtlich der Art des Konstruktes oder der Einflussfaktoren. Es existieren zudem, insbesondere im deutschsprachigen Raum, nur wenige Instrumente zur Messung von Mut. Diese zeigen zudem oftmals verbesserungsfähige oder unzureichende psychometrische Gütekriterien.
Fragestellung: Auf Basis einer umfangreichen Literaturrecherche ist unser Ziel, neben einem wissenschaftlichen Beitrag zur Klärung des Konstruktes, einen Selbstbeschreibungsfragebogen zur Messung von Mut im Arbeitskontext zu konstruieren, welcher den gängigen psychometrischen Gütekriterien entspricht und perspektivisch im Rahmen der Personalauswahl und Personalentwicklung eingesetzt werden könnte.
Methodik: Der Erstentwurf des Selbstbeschreibungsfragebogens zu Mut im Arbeitskontext besteht aus den Dimensionen sozialer Mut und persönlicher Mut. Zur psychometrischen Überprüfung des Fragebogenentwurfs haben wir eine Querschnittstudie in Form einer Online-Befragung durchgeführt (N = 253). Der Fokus lag auf der Itemanalyse, sowie auf der Überprüfung der Reliabilität und der Validität.
Ergebnisse: Die Reliabilität beträgt α = .92 und α = .91. Die exploratorische Faktorenanalyse stützt das 2-Faktoren-Modell. Es existieren erwartungsgemäß signifikante positive Korrelationen mit inhaltsähnlichen Konstrukten, u.a. arbeitsplatzbezogene Selbstwirksamkeit oder Extraversion und negative signifikante Korrelationen zu Neurotizismus und Psychopathie. Zusätzlich zeigen Mittelwertsvergleiche für
Geschlecht und Führungsverantwortung Ergebnisse gemäß dem aktuellen Stand der Forschung.
Diskussion Der Selbstbeschreibungsfragebogen zeigt klares Potenzial für die Nutzung im Rahmen der Personalauswahl und Personalentwicklung. Im Rahmen der Fragebogenkonstruktion ist es entscheidend das Konstrukt so eng wie möglich einzugrenzen. Die Fokussierung auf eine spezifische Form von
Mut scheint der Schlüssel zu sein, um ein den gängigen Anforderungen an psychometrische Gütekriterien entsprechendes Instrument zu entwickeln.
Developing and implementing computational algorithms for the extraction of specific substructures from molecular graphs (in silico molecule fragmentation) is an iterative process. It involves repeated sequences of implementing a rule set, applying it to relevant structural data, checking the results, and adjusting the rules. This requires a computational workflow with data import, fragmentation algorithm integration, and result visualisation. The described workflow is normally unavailable for a new algorithm and must be set up individually. This work presents an open Java rich client Graphical User Interface (GUI) application to support the development of new in silico molecule fragmentation algorithms and make them readily available upon release. The MORTAR (MOlecule fRagmenTAtion fRamework) application visualises fragmentation results of a set of molecules in various ways and provides basic analysis features. Fragmentation algorithms can be integrated and developed within MORTAR by using a specific wrapper class. In addition, fragmentation pipelines with any combination of the available fragmentation methods can be executed. Upon release, three fragmentation algorithms are already integrated: ErtlFunctionalGroupsFinder, Sugar Removal Utility, and Scaffold Generator. These algorithms, as well as all cheminformatics functionalities in MORTAR, are implemented based on the Chemistry Development Kit (CDK).
The influence of molecular fragmentation and parameter settings on a mesoscopic dissipative particle dynamics (DPD) simulation of lamellar bilayer formation for a C10E4/water mixture is studied. A “bottom-up” decomposition of C10E4 into the smallest fragment molecules (particles) that satisfy chemical intuition leads to convincing simulation results which agree with experimental findings for bilayer formation and thickness. For integration of the equations of motion Shardlow’s S1 scheme proves to be a favorable choice with best overall performance. Increasing the integration time steps above the common setting of 0.04 DPD units leads to increasingly unphysical temperature drifts, but also to increasingly rapid formation of bilayer superstructures without significantly distorted particle distributions up to an integration time step of 0.12. A scaling of the mutual particle–particle repulsions that guide the dynamics has negligible influence within a considerable range of values but exhibits apparent lower thresholds beyond which a simulation fails. Repulsion parameter scaling and molecular particle decomposition show a mutual dependence. For mapping of concentrations to molecule numbers in the simulation box particle volume scaling should be taken into account. A repulsion parameter morphing investigation suggests to not overstretch repulsion parameter accuracy considerations.