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National Repository of Grey Literature

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Molecular simulation study of aqueous solutions of alifatic alcohols Peštuka, Martin ; Žídek, Jan (referee) ; Janeček, Jiří (advisor) The aim of this bachelor thesis was to carry out set of molecular dynamic simulations of aqueous solutions of aliphatic alcohols in infinite attenuation. In order to work with molecular dynamic simulations it was necessary to become familiar with the program equipment to perform molecular dynamic simulations and analyze the results. Within the work the basic simulation boxes contained 300, 400, 500 and 1000 water molecules and one molecule of aliphatic alcohol. From the simulated trajectories we evaluated the volume change associated with the insertion of one particle of alcohol and the radial distribution functions around the molecule of solute. The results were compared with experimental data. Detailed record

Molecular simulation study of aqueous solutions of alifatic alcohols Peštuka, Martin ; Žídek, Jan (referee) ; Janeček, Jiří (advisor) The aim of this bachelor thesis was to carry out set of molecular dynamic simulations of aqueous solutions of aliphatic alcohols in infinite attenuation. In order to work with molecular dynamic simulations it was necessary to become familiar with the program equipment to perform molecular dynamic simulations and analyze the results. Within the work the basic simulation boxes contained 300, 400, 500 and 1000 water molecules and one molecule of aliphatic alcohol. From the simulated trajectories we evaluated the volume change associated with the insertion of one particle of alcohol and the radial distribution functions around the molecule of solute. The results were compared with experimental data. Detailed record

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