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Predicting the electrochemical properties of flavins via the density functional theory method
Tomečková, Eva Jazmína ; Lukeš,, Vladimír (referee) ; Truksa, Jan (advisor)
The use of flavins for energy storage is a currently researched topic that could result in non-toxic and sustainable batteries. With the help of computational chemistry, it is possible to accelerate the search for suitable flavin candidates. In this work, the functionals B3LYP and M062X along with six basis sets were tested for predicting the redox potentials of selected flavin molecules. Calculations using the DFT method were performed for each flavin molecule and its corresponding reduced forms in solution and gas phase. Based on the calculated energies, several redox potential prediction models were constructed, the accuracy of these models was verified by correlation with experimental data. In this work, two suitable models were found. The methodology of these models involves gas-phase DFT calculations with energy correction using ab initio MP2 calculations. These models combined the M062X functional and the Aug-CC-pVDZ and def2SVP basis sets.
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The efficiency of the anionactive surfactants degradation in a constructed wetland vegetation bed.
HAVELKA, Michal
This bachelor thesis is focused on the validation of the anionactive surfactants spectrophotometric determination method. Data from the seasonal monitoring of the anionactive surfactants in a constructed wetland for wastewater treatment with a horizontal subsurface flow were used for the anionactive surfactants degradation efficiency determination and for the determination of the relationship of the wastewater inflow, the constructed wetland´s water temperature, and the constructed wetland´s water redox potential to the degradation efficiency. The spectrophotometric method of the anionactive surfactants determination with methylene blue was used during the study.
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