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- W2471221180 abstract "Die vorliegende Arbeit behandelt die Entwicklung des genetischen Starrkorper-Algorithmus (rigid body genetic algorithm, RGBA), und seine Anwendung zur Untersuchung der Kohlenwasserstoff-Adsorption auf der MgO (001) Oberflache. Die RBGA Methode ist ein modifizierter hybrid-genetischer Algorithmus mit Starrkorper-Optimierung im lokalen Optimierungsschritt. Diese Modifikation fuhrt zu einer grosen Vereinfachung des Optimierungsproblems und ermoglicht damit, eine grose Anzahl von moglichen Konfigurationen zu analysieren. Die zentrale Annahme der Methode ist, dass die einzelnen Teile des Systems (starrer Korper) wahrend der gesamten globalen Optimierung nicht ihre interne Konfiguration andern. Daher ist diese Methode ein geeignetes Werkzeug, um Phanomene wie Adsorption zu studieren, in dem alle Teilsysteme - Oberflache und einzelne Molekule - ihre interne Struktur bewahren. Der Algorithmus ermoglicht das Auffinden der globalen Minima fur die Starrkorper, die dann im nachsten Schritt vollstandig optimiert („relaxiert“) werden, um Verformungen aufgrund der Entspannung der Oberflache und des Adsorbats auszumachen.%%%%The present work was concentrated on developing the Rigid Body Genetic Algorithm (RBGA), and applying it to investigate the hydrocarbon adsorption on the MgO(001) surface. The RBGA method is a modified hybrid genetic algorithm with rigid body optimization at the local optimization step. The modification allows for a vast simplification of the optimization problem, and, in turn, to search a large number of possible configuration. The key assumption of the method is that individual parts of the system (rigid bodies) do not change their internal configuration throughout the global optimization. Therefore, this method is a perfect tool to study phenomena like adsorption, where all the subsystems – surface and individual molecules – preserve their internal structure. The algorithm allows to obtain global minima, which then can be fully optimized and to account for deformations due to the relaxation of the surface and adsorbate molecules." @default.
- W2471221180 created "2016-07-22" @default.
- W2471221180 creator A5017289280 @default.
- W2471221180 date "2016-04-28" @default.
- W2471221180 modified "2023-09-27" @default.
- W2471221180 title "Efficient structure optimization methods for large systems and their applications to problems of heterogeneous catalysis" @default.
- W2471221180 doi "https://doi.org/10.18452/17541;" @default.
- W2471221180 hasPublicationYear "2016" @default.
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