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Influence of design of extrusion blow molding (EBM) in terms of extrusion direction set-up and draw ratio as well as process conditions (mold temperature) on storage modulus of high density polyethylene EBM containers was analyzed with dynamic mechanical analysis. All three parameters - mold temperature, flow direction and draw ratio - are statistically significant and lead to relative and absolute evaluation of storage modulus. Furthermore, flow induced changes in crystallinity was analyzed by differential scanning calorimetry. Obtained data on deformation properties can be employed for more sophisticated finite element simulations with the aim to reach more sustainable extrusion blow molding production.
Design optimization techniques are often used at the beginning of the design process to explore the space of possible designs. In these domains illumination algorithms, such as MAP-Elites, are promising alternatives to classic optimization algorithms because they produce diverse, high-quality solutions in a single run, instead of only a single near-optimal solution. Unfortunately, these algorithms currently require a large number of function evaluations, limiting their applicability. In this article we introduce a new illumination algorithm, Surrogate-Assisted Illumination (SAIL), that leverages surrogate modeling techniques to create a map of the design space according to user-defined features while minimizing the number of fitness evaluations. On a two-dimensional airfoil optimization problem SAIL produces hundreds of diverse but high-performing designs with several orders of magnitude fewer evaluations than MAP-Elites or CMA-ES. We demonstrate that SAIL is also capable of producing maps of high-performing designs in realistic three-dimensional aerodynamic tasks with an accurate flow simulation. Data-efficient design exploration with SAIL can help designers understand what is possible, beyond what is optimal, by considering more than pure objective-based optimization.
Surrogate-assistance approaches have long been used in computationally expensive domains to improve the data-efficiency of optimization algorithms. Neuroevolution, however, has so far resisted the application of these techniques because it requires the surrogate model to make fitness predictions based on variable topologies, instead of a vector of parameters. Our main insight is that we can sidestep this problem by using kernel-based surrogate models, which require only the definition of a distance measure between individuals. Our second insight is that the well-established Neuroevolution of Augmenting Topologies (NEAT) algorithm provides a computationally efficient distance measure between dissimilar networks in the form of "compatibility distance", initially designed to maintain topological diversity. Combining these two ideas, we introduce a surrogate-assisted neuroevolution algorithm that combines NEAT and a surrogate model built using a compatibility distance kernel. We demonstrate the data-efficiency of this new algorithm on the low dimensional cart-pole swing-up problem, as well as the higher dimensional half-cheetah running task. In both tasks the surrogate-assisted variant achieves the same or better results with several times fewer function evaluations as the original NEAT.
Die im Folgenden dargestellten wichtigsten Ergebnisse des Teilprojektes 5 "Mathematische Beschreibung der relevanten physikalischen Prozesse und numerische Simulation von Wasseraufbereitung und -verteilung" beziehen sich auf die Arbeitspakete 2 "Daten und Methoden zum Modellaufbau, zur Zustandsschätzung, Prognose und Bewertung" und 3 "Physikalische Modelle und Numerische Verfahren".
Transition point prediction in a multicomponent lattice Boltzmann model: Forcing scheme dependencies
(2018)
Wo Laborexperimente zu aufwendig, zu teuer, zu langsam oder zu gefährlich oder Stoffeigenschaften gar nicht erst experimentell zugänglich sind, können Computersimulationen von Atomen und Molekülen diese ersetzen oder ergänzen. Sie ermöglichen dadurch Reduktion von Kosten, Entwicklungszeit und Materialeinsatz. Die für diese Simulationen benötigten Molekülmodelle beinhalten zahlreiche Parameter, die der Simulant einstellen oder auswählen muss. Eine passende Parametrierung ist nur bei entsprechenden Kenntnissen über die Auswirkungen der Parameter auf die zu berechnenden Größen und Eigenschaften möglich. Eine Gruppe von Standardparametern in molekularen Simulationen sind die Partialladungen der einzelnen Atome innerhalb eines Moleküls. Die räumliche Ladungsverteilung innerhalb des Moleküls wird durch Punktladungen auf den Atomzentren angenähert. Für diese Annäherung existieren diverse Ansätze für verschiedene Molekülklassen und Anwendungen. In diesem Teilprojekt des Promotionsvorhabens wurde systematisch der Einfluss der Wahl des Partialladungssatzes auf potentielle Energien und ausgewählte makroskopische Eigenschaften aus Molekulardynamik-Simulationen evaluiert. Es konnte gezeigt werden, dass insbesondere bei stark polaren Molekülen die Auswahl des geeigneten Partialladungssatzes entscheidenden Einfluss auf die Simulationsergebnisse hat und daher nicht naiv, sondern nur ganz gezielt getroffen werden darf.