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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 edited volume on “Recent Advances in Renewable Energy” presents a selection of refereed papers presented at the 1st International Conference on Electrical Systems and Automation. The book provides rigorous discussions, the state of the art, and recent developments in the field of renewable energy sources supported by examples and case studies, making it an educational tool for relevant undergraduate and graduate courses. The book will be a valuable reference for beginners, researchers, and professionals interested in renewable energy.
This book which is the second part of two volumes on ''Control of Electrical and Electronic Systems” presents a compilation of selected contributions to the 1st International Conference on Electrical Systems & Automation. The book provides rigorous discussions, the state of the art, and recent developments in the modelling, simulation and control of power electronics, industrial systems, and embedded systems. The book will be a valuable reference for beginners, researchers, and professionals interested in control of electrical and electronic systems.
Energy Profiles of the Ring Puckering of Cyclopentane, Methylcyclopentane and Ethylcyclopentane
(2019)
The simultaneous operation of multiple different semiconducting metal oxide (MOX) gas sensors is demanding for the readout circuitry. The challenge results from the strongly varying signal intensities of the various sensor types to the target gas. While some sensors change their resistance only slightly, other types can react with a resistive change over a range of several decades. Therefore, a suitable readout circuit has to be able to capture all these resistive variations, requiring it to have a very large dynamic range. This work presents a compact embedded system that provides a full, high range input interface (readout and heater management) for MOX sensor operation. The system is modular and consists of a central mainboard that holds up to eight sensor-modules, each capable of supporting up to two MOX sensors, therefore supporting a total maximum of 16 different sensors. Its wide input range is archived using the resistance-to-time measurement method. The system is solely built with commercial off-the-shelf components and tested over a range spanning from 100Ω to 5 GΩ (9.7 decades) with an average measurement error of 0.27% and a maximum error of 2.11%. The heater management uses a well-tested power-circuit and supports multiple modes of operation, hence enabling the system to be used in highly automated measurement applications. The experimental part of this work presents the results of an exemplary screening of 16 sensors, which was performed to evaluate the system’s performance.
Abschlussbericht zum BMBF-Fördervorhaben Enabling Infrastructure for HPC-Applications (EI-HPC)
(2020)
Failure prognostic builds up on constant data acquisition and processing and fault diagnosis and is an essential part of predictive maintenance of smart manufacturing systems enabling condition based maintenance, optimised use of plant equipment, improved uptime and yield and to prevent safety problems. Given known control inputs into a plant and real sensor outputs or simulated measurements, the model-based part of the proposed hybrid method provides numerical values of unknown parameter degradation functions at sampling time points by the evaluation of equations that have been derived offline from a bicausal diagnostic bond graph. These numerical values are computed concurrently to the constant monitoring of a system and are stored in a buffer of fixed length. The data-driven part of the method provides a sequence of remaining useful life estimates by repeated projection of the parameter degradation into the future based on the use of values in a sliding time window. Existing software can be used to determine the best fitting function and can account for its random parameters. The continuous parameter estimation and their projection into the future can be performed in parallel for multiple isolated simultaneous parametric faults on a multicore, multiprocessor computer.
The proposed hybrid bond graph model-based, data-driven method is verified by an offline simulation case study of a typical power electronic circuit. It can be used to implement embedded systems that enable cooperating machines in smart manufacturing to perform prognostic themselves.
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.
Bond graph software can simulate bond graph models without the user needing to manually derive equations. This offers the power to model larger and more complex systems than in the past. Multibond graphs (those with vector bonds) offer a compact model which further eases handling multibody systems. Although multibond graphs can be simulated successfully, the use of vector bonds can present difficulties. In addition, most qualitative, bond graph–based exploitation relies on the use of scalar bonds. This article discusses the main methods for simulating bond graphs of multibody systems, using a graphical software platform. The transformation between models with vector and scalar bonds is presented. The methods are then compared with respect to both time and accuracy, through simulation of two benchmark models. This article is a tutorial on the existing methods for simulating three-dimensional rigid and holonomic multibody systems using bond graphs and discusses the difficulties encountered. It then proposes and adapts methods for simulating this type of system directly from its bond graph within a software package. The value of this study is in giving practical guidance to modellers, so that they can implement the adapted method in software.
Analytical redundancy relations are fundamental in model-based fault detection and isolation. Their numerical evaluation yields a residual that may serve as a fault indicator. Considering switching linear time-invariant system models that use ideal switches, it is shown that analytical redundancy relations can be systematically deduced from a diagnostic bond graph with fixed causalities that hold for all modes of operation. Moreover, as to a faultless system, the presented bond graph–based approach enables to deduce a unique implicit state equation with coefficients that are functions of the discrete switch states. Devices or phenomena with fast state transitions, for example, electronic diodes and transistors, clutches, or hard mechanical stops are often represented by ideal switches which give rise to variable causalities. However, in the presented approach, fixed causalities are assigned only once to a diagnostic bond graph. That is, causal strokes at switch ports in the diagnostic bond graph reflect only the switch-state configuration in a specific system mode. The actual discrete switch states are implicitly taken into account by the discrete values of the switch moduli. The presented approach starts from a diagnostic bond graph with fixed causalities and from a partitioning of the bond graph junction structure and systematically deduces a set of equations that determines the wanted residuals. Elimination steps result in analytical redundancy relations in which the states of the storage elements and the outputs of the ideal switches are unknowns. For the later two unknowns, the approach produces an implicit differential algebraic equations system. For illustration of the general matrix-based approach, an electromechanical system and two small electronic circuits are considered. Their equations are directly derived from a diagnostic bond graph by following causal paths and are reformulated so that they conform with the matrix equations obtained by the formal approach based on a partitioning of the bond graph junction structure. For one of the three mode-switching examples, a fault scenario has been simulated.
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.
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.
This book presents bond graph model-based fault detection with a focus on hybrid system models. The book addresses model design, simulation, control and model-based fault diagnosis of multidisciplinary engineering systems. The text beings with a brief survey of the state-of-the-art, then focuses on hybrid systems. The author then uses different bond graph approaches throughout the text and provides case studies.
Hybrid system models exploit the modelling abstraction that fast state transitions take place instantaneously so that they encompass discrete events and the continuous time behaviour for the while of a system mode. If a system is in a certain mode, e.g. two rigid bodies stick together, then residuals of analytical redundancy relations (ARRs) within certain small bounds indicate that the system is healthy. An unobserved mode change, however, invalidates the current model for the dynamic behaviour. As a result, ARR residuals may exceed current thresholds indicating faults in system components that have not happened. The paper shows that ARR residuals derived from a bond graph cannot only serve as fault indicators but may also be used for bond graph model-based system mode identification. ARR residuals are numerically computed in an off-line simulation by coupling a bond graph of the faulty system to a non-faulty system bond graph through residual sinks. In real-time simulation, the faulty system model is to be replaced by measurements from the real system. As parameter values are uncertain, it is important to determine adaptive ARR thresholds that, given uncertain parameters, allow to decide whether the dynamic behaviour in a current system mode is the one of the healthy system so that false alarms or overlooking of true faults can be avoided. The paper shows how incremental bond graphs can be used to determine adaptive mode-dependent ARR thresholds for switched linear time-invariant systems with uncertain parameters in order to support robust fault detection. Bond graph-based hybrid system mode identification as well as the determination of adaptive fault thresholds is illustrated by application to a power electronic system easy to survey. Some simulation results have been analytically validated.