Fachbereich Ingenieurwissenschaften und Kommunikation
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Molecular modeling is an important subdomain in the field of computational modeling, regarding both scientific and industrial applications. This is because computer simulations on a molecular level are a virtuous instrument to study the impact of microscopic on macroscopic phenomena. Accurate molecular models are indispensable for such simulations in order to predict physical target observables, like density, pressure, diffusion coefficients or energetic properties, quantitatively over a wide range of temperatures. Thereby, molecular interactions are described mathematically by force fields. The mathematical description includes parameters for both intramolecular and intermolecular interactions. While intramolecular force field parameters can be determined by quantum mechanics, the parameterization of the intermolecular part is often tedious. Recently, an empirical procedure, based on the minimization of a loss function between simulated and experimental physical properties, was published by the authors. Thereby, efficient gradient-based numerical optimization algorithms were used. However, empirical force field optimization is inhibited by the two following central issues appearing in molecular simulations: firstly, they are extremely time-consuming, even on modern and high-performance computer clusters, and secondly, simulation data is affected by statistical noise. The latter provokes the fact that an accurate computation of gradients or Hessians is nearly impossible close to a local or global minimum, mainly because the loss function is flat. Therefore, the question arises of whether to apply a derivative-free method approximating the loss function by an appropriate model function. In this paper, a new Sparse Grid-based Optimization Workflow (SpaGrOW) is presented, which accomplishes this task robustly and, at the same time, keeps the number of time-consuming simulations relatively small. This is achieved by an efficient sampling procedure for the approximation based on sparse grids, which is described in full detail: in order to counteract the fact that sparse grids are fully occupied on their boundaries, a mathematical transformation is applied to generate homogeneous Dirichlet boundary conditions. As the main drawback of sparse grids methods is the assumption that the function to be modeled exhibits certain smoothness properties, it has to be approximated by smooth functions first. Radial basis functions turned out to be very suitable to solve this task. The smoothing procedure and the subsequent interpolation on sparse grids are performed within sufficiently large compact trust regions of the parameter space. It is shown and explained how the combination of the three ingredients leads to a new efficient derivative-free algorithm, which has the additional advantage that it is capable of reducing the overall number of simulations by a factor of about two in comparison to gradient-based optimization methods. At the same time, the robustness with respect to statistical noise is maintained. This assertion is proven by both theoretical considerations and practical evaluations for molecular simulations on chemical example substances.
The simulation of fluid flows is of importance to many fields of application, especially in industry and infrastructure. The modelling equations applied describe a coupled system of non-linear, hyperbolic partial differential equations given by one-dimensional shallow water equations that enable the consistent implementation of free surface flows in open channels as well as pressurised flows in closed pipes. The numerical realisation of these equations is complicated and challenging to date due to their characteristic properties that are able to cause discontinuous solutions.
Cost efficient energy monitoring in existing large buildings demands for autonomous indoor sensors with low power consumption, high performance in multipath fading channels and economic implementation. Good performance in multipath fading channels can be achieved with noncoherent chaotic modulation schemes such as chaos on-off keying (COOK) or differential chaos shift keying (DCSK). While COOK stands out in the area of power consumption, DCSK excels when it comes to its performance in noisy and multipath fading channels. This paper evaluates a combination of both schemes for autonomous indoor sensors. The simulation results show 50% less power consumption than DCSK and more than 3dB SNR gain in Rayleigh fading channels at BER=10-3 as compared to COOK, making it a promising candidate for low power transmission in autonomous wireless indoor sensors. We further present an enhanced version of this scheme showing another 1 dB SNR improvement, but at 25% less power consumption than DCSK.
Automated parameterization of intermolecular pair potentials using global optimization techniques
(2014)
In this work, different global optimization techniques are assessed for the automated development of molecular force fields, as used in molecular dynamics and Monte Carlo simulations. The quest of finding suitable force field parameters is treated as a mathematical minimization problem. Intricate problem characteristics such as extremely costly and even abortive simulations, noisy simulation results, and especially multiple local minima naturally lead to the use of sophisticated global optimization algorithms. Five diverse algorithms (pure random search, recursive random search, CMA-ES, differential evolution, and taboo search) are compared to our own tailor-made solution named CoSMoS. CoSMoS is an automated workflow. It models the parameters’ influence on the simulation observables to detect a globally optimal set of parameters. It is shown how and why this approach is superior to other algorithms. Applied to suitable test functions and simulations for phosgene, CoSMoS effectively reduces the number of required simulations and real time for the optimization task.
Fundamentals of Energy Meteorology - Influence of atmospheric parameters on solar energy production
(2015)
This paper proposes a new artificial neural network-based maximum power point tracker for photovoltaic application. This tracker significantly improves efficiency of the photovoltaic system with series-connection of photovoltaic modules in non-uniform irradiance on photovoltaic array surfaces. The artificial neural network uses irradiance and temperature sensors to generate the maximum power point reference voltage and employ a classical perturb and observe searching algorithm. The structure of the artificial neural network was obtained by numerical modelling using Matlab/Simulink. The artificial neural network was trained using Bayesian regularisation back-propagation algorithms and demonstrated a good prediction of the maximum power point. Relative number of Vmpp prediction errors in range of ±0.2V is 0.05% based on validation data.
The paper presents a new control strategy of management of transport companies operating in completive transport environment. It is aimed to optimise the headway of transport companies to provide the balance between costs and benefits of operation under competition. The model of transport system build using AnyLogic comprises agent-based and discrete-event techniques. The model combined two transport companies was investigated under condition of the competition between them. It was demonstrated that the control strategy can ensure the balance of interests of transport companies trying to find compromise between cost of operation and quality of service.
Error analysis in a high accuracy sampled-data velocity stabilising system using Volterra series
(2015)
Since being introduced in the sixties and seventies, semi-implicit RosenbrockWanner (ROW) methods have become an important tool for the timeintegration of ODE and DAE problems. Over the years, these methods have been further developed in order to save computational effort by regarding approximations with respect to the given Jacobian [5], reduce effects of order reduction by introducing additional conditions [2, 4] or use advantages of partial explicit integration by considering underlying Runge-Kutta formulations [1]. As a consequence, there is a large number of different ROW-type schemes with characteristic properties for solving various problem formulations given in literature today.
Solar energy is one option to serve the rising global energy demand with low environmental impact.1 Building an energy system with a considerable share of solar power requires long-term investment and a careful investigation of potential sites. Therefore, understanding the impacts from varying regionally and locally determined meteorological conditions on solar energy production will influence energy yield projections. Clouds are moving on a short term timescale and have a high influence on the available solar radiation, as they absorb, reflect and scatter parts of the incoming light.2 However, the impact of cloudiness on photovoltaic power yields (PV) and cloud induced deviations from average yields might vary depending on the technology, location and time scale under consideration.
Work in progress: Starter-project for first semester students to survey their engineering studies
(2015)
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.
Solar energy is one option to serve the rising global energy demand with low environmental Impact [1]. Building an energy system with a considerable share of solar power requires long-term investment and a careful investigation of potential sites. Therefore, understanding the impacts from varying regionally and locally determined meteorological conditions on solar energy production will influence energy yield projections. Clouds are moving on a short term timescale and have a high influence on the available solar radiation, as they absorb, reflect and scatter parts of the incoming light [2]. However, modeling photovoltaic (PV) power yields with a spectral resolution and local cloud information gives new insights on the atmospheric impact on solar energy.
Wireless sensor networks are widely used in a variety of fields including industrial environments. In case of a clustered network the location of cluster head affects the reliability of the network operation. Finding of the optimum location of the cluster head, therefore, is critical for the design of a network. This paper discusses the optimisation approach, based on the brute force algorithm, in the context of topology optimisation of a cluster structure centralised wireless sensor network. Two examples are given to verify the approach that demonstrate the implementation of the brute force algorithm to find an optimum location of the cluster head.
The mechanical properties of plastic components, especially if they are made of semi-crystalline polymers, are considerably influenced by the process conditions. The degree of crystallization influences thermal and mechanical properties. Even more important is the orientation of molecules due to stretching of the polymer melt. Anisotropic material properties are the result of such orientations. Up to now all these effects are not considered within the simulation models of blow molded parts.
Reliable and regional differentiated power forecasts are required to guarantee an efficient and economic energy transition towards renewable energies. Amongst other renewable energy technologies, e.g. wind mills, photovoltaic systems are an essential component of this transition being cost-efficient and simply to install. Reliable power forecasts are however required for a grid integration of photovoltaic systems, which among other data requires high-resolution spatio-temporal global irradiance data. Hence the generation of robust reviewed global irradiance data is an essential contribution for the energy transition.