Fachbereich Ingenieurwissenschaften und Kommunikation
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Force field (FF) based molecular modeling is an often used method to investigate and study structural and dynamic properties of (bio-)chemical substances and systems. When such a system is modeled or refined, the force field parameters need to be adjusted. This force field parameter optimization can be a tedious task and is always a trade-off in terms of errors regarding the targeted properties. To better control the balance of various properties’ errors, in this study we introduce weighting factors for the optimization objectives. Different weighting strategies are compared to fine-tune the balance between bulk-phase density and relative conformational energies (RCE), using n-octane as a representative system. Additionally, a non-linear projection of the individual property-specific parts of the optimized loss function is deployed to further improve the balance between them. The results show that the overall error is reduced. One interesting outcome is a large variety in the resulting optimized force field parameters (FFParams) and corresponding errors, suggesting that the optimization landscape is multi-modal and very dependent on the weighting factor setup. We conclude that adjusting the weighting factors can be a very important feature to lower the overall error in the FF optimization procedure, giving researchers the possibility to fine-tune their FFs.
This work proposes a novel approach for probabilistic end-to-end all-sky imager-based nowcasting with horizons of up to 30 min using an ImageNet pre-trained deep neural network. The method involves a two-stage approach. First, a backbone model is trained to estimate the irradiance from all-sky imager (ASI) images. The model is then extended and retrained on image and parameter sequences for forecasting. An open access data set is used for training and evaluation. We investigated the impact of simultaneously considering global horizontal (GHI), direct normal (DNI), and diffuse horizontal irradiance (DHI) on training time and forecast performance as well as the effect of adding parameters describing the irradiance variability proposed in the literature. The backbone model estimates current GHI with an RMSE and MAE of 58.06 and 29.33 W m−2, respectively. When extended for forecasting, the model achieves an overall positive skill score reaching 18.6 % compared to a smart persistence forecast. Minor modifications to the deterministic backbone and forecasting models enables the architecture to output an asymmetrical probability distribution and reduces training time while leading to similar errors for the backbone models. Investigating the impact of variability parameters shows that they reduce training time but have no significant impact on the GHI forecasting performance for both deterministic and probabilistic forecasting while simultaneously forecasting GHI, DNI, and DHI reduces the forecast performance.
Due to their user-friendliness and reliability, biometric systems have taken a central role in everyday digital identity management for all kinds of private, financial and governmental applications with increasing security requirements. A central security aspect of unsupervised biometric authentication systems is the presentation attack detection (PAD) mechanism, which defines the robustness to fake or altered biometric features. Artifacts like photos, artificial fingers, face masks and fake iris contact lenses are a general security threat for all biometric modalities. The Biometric Evaluation Center of the Institute of Safety and Security Research (ISF) at the University of Applied Sciences Bonn-Rhein-Sieg has specialized in the development of a near-infrared (NIR)-based contact-less detection technology that can distinguish between human skin and most artifact materials. This technology is highly adaptable and has already been successfully integrated into fingerprint scanners, face recognition devices and hand vein scanners. In this work, we introduce a cutting-edge, miniaturized near-infrared presentation attack detection (NIR-PAD) device. It includes an innovative signal processing chain and an integrated distance measurement feature to boost both reliability and resilience. We detail the device’s modular configuration and conceptual decisions, highlighting its suitability as a versatile platform for sensor fusion and seamless integration into future biometric systems. This paper elucidates the technological foundations and conceptual framework of the NIR-PAD reference platform, alongside an exploration of its potential applications and prospective enhancements.
Quality diversity algorithms can be used to efficiently create a diverse set of solutions to inform engineers' intuition. But quality diversity is not efficient in very expensive problems, needing 100.000s of evaluations. Even with the assistance of surrogate models, quality diversity needs 100s or even 1000s of evaluations, which can make it use infeasible. In this study we try to tackle this problem by using a pre-optimization strategy on a lower-dimensional optimization problem and then map the solutions to a higher-dimensional case. For a use case to design buildings that minimize wind nuisance, we show that we can predict flow features around 3D buildings from 2D flow features around building footprints. For a diverse set of building designs, by sampling the space of 2D footprints with a quality diversity algorithm, a predictive model can be trained that is more accurate than when trained on a set of footprints that were selected with a space-filling algorithm like the Sobol sequence. Simulating only 16 buildings in 3D, a set of 1024 building designs with low predicted wind nuisance is created. We show that we can produce better machine learning models by producing training data with quality diversity instead of using common sampling techniques. The method can bootstrap generative design in a computationally expensive 3D domain and allow engineers to sweep the design space, understanding wind nuisance in early design phases.
AErOmAt Abschlussbericht
(2020)
Das Projekt AErOmAt hatte zum Ziel, neue Methoden zu entwickeln, um einen erheblichen Teil aerodynamischer Simulationen bei rechenaufwändigen Optimierungsdomänen einzusparen. Die Hochschule Bonn-Rhein-Sieg (H-BRS) hat auf diesem Weg einen gesellschaftlich relevanten und gleichzeitig wirtschaftlich verwertbaren Beitrag zur Energieeffizienzforschung geleistet. Das Projekt führte außerdem zu einer schnelleren Integration der neuberufenen Antragsteller in die vorhandenen Forschungsstrukturen.
Abschlussbericht zum BMBF-Fördervorhaben Enabling Infrastructure for HPC-Applications (EI-HPC)
(2020)
Herein we report an update to ACPYPE, a Python3 tool that now properly converts AMBER to GROMACS topologies for force fields that utilize nondefault and nonuniform 1–4 electrostatic and nonbonded scaling factors or negative dihedral force constants. Prior to this work, ACPYPE only converted AMBER topologies that used uniform, default 1–4 scaling factors and positive dihedral force constants. We demonstrate that the updated ACPYPE accurately transfers the GLYCAM06 force field from AMBER to GROMACS topology files, which employs non-uniform 1–4 scaling factors as well as negative dihedral force constants. Validation was performed using β-d-GlcNAc through gas-phase analysis of dihedral energy curves and probability density functions. The updated ACPYPE retains all of its original functionality, but now allows the simulation of complex glycomolecular systems in GROMACS using AMBER-originated force fields. ACPYPE is available for download at https://github.com/alanwilter/acpype.
In an effort to assist researchers in choosing basis sets for quantum mechanical modeling of molecules (i.e. balancing calculation cost versus desired accuracy), we present a systematic study on the accuracy of computed conformational relative energies and their geometries in comparison to MP2/CBS and MP2/AV5Z data, respectively. In order to do so, we introduce a new nomenclature to unambiguously indicate how a CBS extrapolation was computed. Nineteen minima and transition states of buta-1,3-diene, propan-2-ol and the water dimer were optimized using forty-five different basis sets. Specifically, this includes one Pople (i.e. 6-31G(d)), eight Dunning (i.e. VXZ and AVXZ, X=2-5), twenty-five Jensen (i.e. pc-n, pcseg-n, aug-pcseg-n, pcSseg-n and aug-pcSseg-n, n=0-4) and nine Karlsruhe (e.g. def2-SV(P), def2-QZVPPD) basis sets. The molecules were chosen to represent both common and electronically diverse molecular systems. In comparison to MP2/CBS relative energies computed using the largest Jensen basis sets (i.e. n=2,3,4), the use of smaller sizes (n=0,1,2 and n=1,2,3) provides results that are within 0.11--0.24 and 0.09-0.16 kcal/mol. To practically guide researchers in their basis set choice, an equation is introduced that ranks basis sets based on a user-defined balance between their accuracy and calculation cost. Furthermore, we explain why the aug-pcseg-2, def2-TZVPPD and def2-TZVP basis sets are very suitable choices to balance speed and accuracy.
Energy Profiles of the Ring Puckering of Cyclopentane, Methylcyclopentane and Ethylcyclopentane
(2019)
The elucidation of conformations and relative potential energies (rPEs) of small molecules has a long history across a diverse range of fields. Periodically, it is helpful to revisit what conformations have been investigated and to provide a consistent theoretical framework for which clear comparisons can be made. In this paper, we compute the minima, first- and second-order saddle points, and torsion-coupled surfaces for methanol, ethanol, propan-2-ol, and propanol using consistent high-level MP2 and CCSD(T) methods. While for certain molecules more rigorous methods were employed, the CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pV5Z theory level was used throughout to provide relative energies of all minima and first-order saddle points. The rPE surfaces were uniformly computed at the CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pVTZ level. To the best of our knowledge, this represents the most extensive study for alcohols of this kind, revealing some new aspects. Especially for propanol, we report several new conformations that were previously not investigated. Moreover, two metrics are included in our analysis that quantify how the selected surfaces are similar to one another and hence improve our understanding of the relationship between these alcohols.
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.
Aufgrund eines nahezu gleichlautenden Beschlusses des Kreistages im Rhein-Sieg-Kreis (RSK) und des Hauptausschusses der Stadt Bonn im Jahr 2011 wurden die jeweiligen Verwaltungen beauftragt, gemeinsam mit den Energieversorgern der Region ein Starthilfekonzept Elektromobilität zu entwickeln. In Folge dieses Beschlusses konstituierte sich Ende 2011 ein Arbeitskreis, der aus den Verwaltungen des Rhein-Sieg-Kreises und der Stadt Bonn, den Energieversorgern SWB Energie und Wasser, der Rhenag, den Stadtwerken Troisdorf, der Rheinenergie und den RWE besteht. Die inhaltlichen Schwerpunkte, die inzwischen in drei Arbeitskreisen behandelt werden, umfassen den Ausbau der Ladeinfrastruktur, die Öffentlichkeitsarbeit und die Bereitstellung von Strom aus regenerativen Quellen durch den Zubau entsprechender Anlagen in der Region. Während Maßnahmen zur Öffentlichkeitsarbeit und die Bereitstellung Grünen Stroms aus den Arbeitskreisen direkt bearbeitet und bewegt werden, ist dies aufgrund der Komplexität des Themas und der zahlreichen Einflussgrößen beim Ausbau der Ladeinfrastruktur nicht möglich. Daraus entstand die Überlegung einer Kooperation mit der Hochschule Bonn-Rhein-Sieg.
The proper use of protective hoods on panel saws should reliably prevent severe injuries from (hand) contact with the blade or material kickbacks. It also should minimize long-term lung damages from fine-particle pollution. To achieve both purposes the hood must be adjusted properly by the operator for each workpiece to fit its height. After a work process is finished, the hood must be lowered down completely to the bench. Unfortunately, in practice the protective hood is fixed at a high position for most of the work time and herein loses its safety features. A system for an automatic height adjustment of the hood would increase comfort and safety. If the system can distinguish between workpieces and skin reliably, it furthermore will reduce occupational hazards for panel saw users. A functional demonstrator of such a system has been designed and implemented to show the feasibility of this approach. A specific optical sensor system is used to observe a point on the extended cut axis in front of the blade. The sensor determines the surface material reliably and measures the distance to the workpiece surface simultaneously. If the distance changes because of a workpiece fed to the machine, the control unit will set the motor-adjusted hood to the correct height. If the sensor detects skin, the hood will not be moved. In addition a camera observes the area under the hood. If there are no workpieces or offcuts left under the hood, it will be lowered back to the default position.
Improving the study entry supports students in a decisive phase of their university education. Implementing improvements is a change process and can only be successful if the relevant stakeholders are addressed and convinced. In the described Teaching Quality Pact project evaluation data is used as a mean to discuss in the university the situation of the study programs. As these discussions were based on empirical data rather than on opinion, it was possible to achieve an open discussion about measures that are implemented. The open discussion is maintained during the project when results of the measures taken are analyzed.
An electronic display often has to present information from several sources. This contribution reports about an approach, in which programmable logic (FPGA) synchronises and combines several graphics inputs. The application area is computer graphics, especially rendering of large 3D models, which is a computing intensive task. Therefore, complex scenes are generated on parallel systems and merged to give the requested output image. So far, the transportation of intermediate results is often done by a local area network. However, as this can be a limiting factor, the new approach removes this bottleneck and combines the graphic signals with an FPGA.
This paper describes FGPA-based image combining for parallel graphics systems. The goal of our current work is to reduce network traffic and latency for increasing performance in parallel visualization systems. Initial data distribution is based on a common ethernet network whereas image combining and returning differs to traditional parallel rendering methods. Calculated sub-images are grabbed directly from the DVI-Ports for fast image compositing by a FPGA-based combiner.
Mit dem vorliegenden Band verabschiedet die Fachhochschule Bonn-Rhein-Sieg sich von ihrem langjährigen Gründungsrektor Prof. Dr. Wulf Fischer. Dank seiner nachhaltigen Arbeit hat sich diese Hochschule weit über die Region hinaus einen Namen gemacht. Neben der Lehre kommt der Forschung inzwischen ein großer Stellenwert zu.
Die Forschungsthemen spiegeln die Fachbereiche wider: Wirtschaftswissenschaften, Informatik sowie Elektrotechnik, Maschinenbau und Technikjournalismus am Campus Sankt Augustin; am Campus Rheinbach die Fachbereiche Wirtschaft und Angewandte Naturwissenschaften, am Campus Hennef der Fachbereich Sozialversicherung sowie das zentrale Institut für Existenzgründung und Mittelstandsförderung in Sankt Augustin.
Die Fachhochschule unterstützt ihre Professorinnen und Professoren bei ihren Forschungsprojekten von Beginn an und setzt auf die Gleichrangigkeit von Forschung und Lehre als strategisches Ziel. Erfolge bei der Einwerbung von Drittmitteln und anwendungsbezogene Projekte mit Unternehmen belegen dies.
Einen Überblick über die in jüngster Zeit erbrachten Forschungen und Innovationen bietet diese Publikation. Sie zeigt die Breite der Forschung, aber auch, in welchen Profilbereichen die Fachhochschule Bonn-Rhein-Sieg Forschungsspitzen hervorgebracht hat.