Original title: Studium interakčních a adhezních energií polyanilínových modelů s povrchy vybraných materiálů metodami kvantové chemie
Translated title: Computational Study of the Interaction and adhesioin energies of polyaniline models with surfaces of the selected materials.
Authors: Maixner, Michal ; Burda, Jaroslav (advisor) ; Tokarský, Jonáš (referee)
Document type: Bachelor's theses
Year: 2013
Language: slo
Abstract: [eng] [cze]
This work is focused on the properties of polyaniline placed on the model of silicate surface, namely its adhesion energy and spectra of polyaniline with different charge, computed by means of quantum chemistry. Computed spectra were compared with experimental data. The DFT metod ω-B97XD with 3-21G base was used for optimalization of the complex model and for determination of vibrational spectra the DFT metod ω-B97XD with 6-31G(d,p) base was used. Evaluation of the adhesion energy DFT metod ω-B97XD with 6-31G* base was used. The adhesion energy computed by interpolation to infinite polymer was 1,9kcal/mol. Computed Raman spectra was fit to experimental data. Spectrum found by this metod was similar to experimental in some aproximation, but more detail look would reavel some differences caused by not including of enviroment and of interaction between polyaniline v slovenskom jazyku: Táto práca sa zaoberá vlastnosťami polyanilínu na kremičitej podložke, konkrétne jeho adhéznou energiou a spektrami polyanilínu s rôznymi nábojmi, vypočítanými metódami kvantovej chémie. Vypočítané spektra boli porovnané s experimentálnymi. Na optimalizáciu komplexného modelu bola použíta metóda DFT ω-B97XD s bázou 3-21G a pre výpočet vibračných spektier bola použitá metóda DFT ω-B97XD s bázou 6-31G(d,p). Pre výpočet energie bola použitá metóda DFT ω-B97XD s bázou 6-31G*. Zistená adhézna energia interpoláciou pre nekonečne dlhý retiazok činila 1,9kcal/mol. Vypočítané Ramanové spektrá boli nafitované na experimentálne data. Takto zistené spektrum sa v hrubých rysoch zhodovalo s experimentálnym, aj keď pri detailnejšom pohľade bolo vidieť rozdiely spôsobené nezahrnutím prostredia a interakcií polyanilínových retiazkov medzi sebou.
Keywords: adhesion energy; infrared spectra; polyaniline; quantum chemistry; Raman spectra; adhézna energia; infračervená spektroskopia; kvantová chémia; polyanilín; Ramanová spektroskopia

Institution: Charles University Faculties (theses) (web)
Document availability information: Available in the Charles University Digital Repository.
Original record: http://hdl.handle.net/20.500.11956/55970

Permalink: http://www.nusl.cz/ntk/nusl-325250


The record appears in these collections:
Universities and colleges > Public universities > Charles University > Charles University Faculties (theses)
Academic theses (ETDs) > Bachelor's theses