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Automated force field optimisation of small molecules using a gradient-based workflow package
(2010)
In this study, the recently developed gradient-based optimisation workflow for the automated development of molecular models is for the first time applied to the parameterisation of force fields for molecular dynamics simulations. As a proof-of-concept, two small molecules (benzene and phosgene) are considered. In order to optimise the underlying intermolecular force field (described by the (12,6)-Lennard-Jones and the Coulomb potential), the energetic and diameter parameters ε and σ are fitted to experimental physical properties by gradient-based numerical optimisation techniques. Thereby, a quadratic loss function between experimental and simulated target properties is minimised with respect to the force field parameters. In this proof-of-concept, the considered physical target properties are chosen to be diverse: density, enthalpy of vapourisation and self-diffusion coefficient are optimised simultaneously at different temperatures. We found that in both cases, the optimisation could be successfully concluded by fulfillment of a pre-defined stopping criterion. Since a fairly small number of iterations were needed to do so, this study will serve as a good starting point for more complex systems and further improvements of the parametrisation task.
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.
Qualitätsverbesserung und Zeitersparnis bei der Stipendienvergabe durch automatisierten Workflow
(2013)
Für die Vergabe der Deutschlandstipendien hatte die Hochschule anfangs ein Verfahren festgelegt, das viel manuelle Arbeitsschritte umfasst: Die Studierenden hatten ihre Bewerbungsunterlagen schriftlich einzureichen. Dazu gehörten neben einem Motivationsschreiben, einem Ausdruck des aktuellen Notenspiegels alle weiteren Referenzen zur Einschätzung der Bewerbung gemäß den gesetzlichen Auswahlkriterien. Als Grundlage zur Bewertung der „sozialen Kriterien“ sollten die Bewerberinnen und Bewerber ein Gutachten eines Professors oder einer Professorin der Hochschule einholen.
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.
Das AD 2000-Regelwerk ist der dominierende Standard für den Druckbehälterbau in Deutschland. Die bereits in anderen europäischen Ländern verbreitete DIN EN 13445 findet kaum Berücksichtigung. Dies allerdings zu Unrecht, denn ein aktueller Vergleich, der im Rahmen einer Bachelorarbeit durchgeführte wurde, zeigt: Die EN 13445 ist zu einer echten Alternative gereift. Gerade das Hauptargument gegen eine Umstellung, die steigenden Kosten, ist längst überholt.
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.
Das sogenannte „Deutschlandstipendium“ ist 2010 ins Leben gerufen worden. Gemäß den gesetzlichen Vorgaben sollen die Stipendien nach Begabung und Leistung vergeben werden. Darüber hinaus sollen auch gesellschaftliches Engagement oder besondere soziale, familiäre oder persönliche Umstände berücksichtigt werden. Bei der Finanzierung sind die Hochschulen zunächst auf das Einwerben privater Fördermittel angewiesen, die von Bund und Land um denselben Betrag aufgestockt werden. Die privaten Mittelgeber können für die von ihnen anteilig finanzierten Stipendien festlegen, aus welchen Studiengängen ihre Stipendiaten ausgewählt werden sollen. Die Hochschulen haben jedoch darauf zu achten, dass ein Drittel aller zu vergebenden Stipendien ohne eine entsprechende Zweckbindung vergeben werden. Einen direkten Einfluss auf die Auswahl einzelner Kandidaten dürfen die Förderer nicht haben. Vor diesem Hintergrund sind die Hochschulen angehalten, Anreize für private Förderer zu schaffen und parallel Bewerbungs- und Auswahlverfahren zu konzipieren, die die genannten gesetzlichen Vorgaben einhalten. Dadurch entsteht bei den Hochschulen ein erheblicher Verwaltungsaufwand. Zu dessen Reduzierung wird in diesem Artikel ein transparenter, nachvollziehbarer, zeit- und kostensparender Prozess durch einen programmierten Workflow beschrieben.
Das Thema Prozessorganisation hat die gfo in den letzten Jahren intensiv begleitet und auf mehreren Tagungen eingehend diskutiert. Um den aktuellen Umsetzungsstand der Prozessorganisation in Deutschland zu untersuchen wurde im Jahr 2014 eine empirische Studie durchgeführt. Neben der Ist-Situation liefert die Studie Einsichten in Erwartungen über zukünftige Entwicklungen, Hindernisse und Erfolgsfaktoren der Einführung einer Prozessorganisation sowie zur Zielerreichung durch prozessorientierte Organisationen.
Unternehmen agieren in einem dynamischen Umfeld mit hoher Komplexität und Unsicherheit. Um dabei langfristig wettbewerbsfähig zu bleiben, ist eine kontinuierliche Optimierung der Prozesse erforderlich. Eine konsequente Prozessorientierung wird daher seit langem angestrebt. Zur Ermittlung des aktuellen Standes der Prozessorganisation in deutschen Unternehmen hat die Gesellschaft für Organisation e. V. (gfo) eine Studie durchführen lassen, deren erste Ergebnisse hier vorgestellt werden.
Der Nutzen von Prozessmanagement für die Effizienz und Effektivität der Organisation von Unternehmen ist vielfach bestätigt. Eine Studie der gfo-Gesellschaft für Organisation stellt fest, dass der Umsetzungsgrad der Prozessorganisation in Unternehmen dennoch mangelhaft ist. Es fehlt die Unterstützung der Leitung, die selbst noch überwiegend funktional organisiert ist.
Fundamentals of Energy Meteorology - Influence of atmospheric parameters on solar energy production
(2015)
A novel approach to produce 2D designs by adapting the HyperNEAT algorithm to evolve non-uniform rational basis splines (NURBS) is presented. This representation is proposed as an alternative to previous pixel-based approaches primarily motivated by aesthetic interests, and not designed for optimization tasks. This spline representation outperforms previous pixel-based approaches on target matching tasks, performing well even in matching irregular target shapes. In addition to improved evolvability in the face of a well defined fitness metric, a NURBS representation has the added virtues of being continuous rather than discrete, as well as being intuitive and easily modified by graphic and industrial designers.
In this doctoral thesis the curing process of visible light-curing (VLC) dental composites and 3D printing rapid prototyping (RP) materials are investigated with the focus on dielectric analysis (DEA). This method is able to monitor the curing of resins in an alternating electric fringe field with adjustable frequencies and is often used for cure control of composites manufacturing in the aviation and automotive industry but hardly established in dental science or RP method development. It is capable of investigating very fast initiation and primary curing processes using high frequencies in the kHz-range. The aim of the Thesis is a better understanding of the curing processes with respect to curing parameters such as resin composition, viscosity, temperature, and for light-curing composites also light intensity and irradiation depth. Due to the nature of both dental and RP systems an application of specific experimental set-up had to be designed allowing for the generation of reproducible and valid results. Subsequently, different evaluation methods were developed to characterize the curing behavior of both material types. A special focus was paid to the determination of kinetic parameters from DEA measurements. Reaction rates of the curing of the corresponding thermosets were calculated and applied to the ion viscosity curves measured by DEA to evaluate reaction kinetic parameters. For the dental composites it could be clearly shown that the initial curing rate is directly proportional to light intensity and not to its square root as proposed by many others authors. A good description of the curing behaviour of 3DP RP materials was also achieved assuming a reaction order smaller than one. This data provides the base for the kinetic modeling of polymerization and curing processes proposed within the Thesis.
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.