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Simulations of the organic-molecular ordering on the solid surfaces using pair potentials
Antoš, Jakub ; Kocán, Pavel (advisor) ; Matvija, Peter (referee)
Organic molecules on a flat, unreactive, periodical surface self-assemble to ordered superstructures. The superstructures can be used to selectively tune the properties of the surface. This problem can be studied using quantum mechanical models, such as Density functional theory (DFT). The use of those models for problems with hundreds of atoms and thousand of iterations is, however, due to their complexity, computationally impractical. In this thesis we extend and test an existing algorithm developed by the advisor of this thesis. The algorithm sacrifices accuracy for a quicker simulation time by using the method of paired potentials. This method simplifies the quantum mechanical description of an atom by considering a point source of change and replaces the complex interaction between atoms with pair parametrized forces. This method is incorporated into a Monte Carlo simulation which, from a given superstructure obtained from exper- imental data, predicts the position and deformation of the molecules that minimize the total potential energy. We test the algorithm on two real-world problem sets. The algo- rithm gives results comparable to that of DFT when tested on already studied problems, yet converges to the solution much faster. It can be used as a standalone program or as an initialization to the DFT...
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The Problem of Acquisition of State Territory
Antoš, Jakub ; Romancov, Michael (advisor) ; Riegl, Martin (referee)
This Bachelor thesis "The problem of acquisition of state territory" is concerned with the modes of acquisition of state territory at present and in the past. The first part of the thesis introduces the definition criteria, as is explained by the modern public international law, and makes reference to international treaties, which codified these criteria. The second part clarifies the three-dimensional scope of state territory (terrestrial space, air-space and sub- terrestrial space), as well as it outlines the classification of state territory according to their size and shape. The main part of the thesis is devoted to individual modes of territory acquisition - original (effective occupation, accession, accretion) as well as derivative (cession, prescription, adjudication, annexation). The thesis presents specific examples of every above mentioned mode. In the case of accession, it is shown on the volcanic island Sabrina in the Atlantic Ocean, dating back to 1811; accretion is described by the example of Macao in far-east Asia; cession is demonstrated by the case of Alaska, purchased by the United States from Russia in 1867. Prescription and adjudication are shown via the case of Las Palmas Island next to the Philippines archipelago. Finally, the thesis briefly mentions annexation, which is...
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