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Thermochemistry of high nitrogen heterocyclic compounds
Bartošková, Monika ; Pekař, Miloslav (referee) ; Friedl, Zdeněk (advisor)
The prediction of detonation properties of the new generation of high-nitrogen energetic materials (HNEM) is based on knowledge of their heats of formation, which are sum of values of particular nitrogen heterocyclic fragments. The diploma thesis describes theoretical calculations of heats of formation in gas phase ?f H°(298,g) for series of azines (number of N atoms 2-6) and azoles (number of N atoms 2-5) by means of quantum chemical methods. The semiempirical methods as PM3, DFT methods utilizing isodesmic approach and finally thermochemical G-recipes were used. All calculated values of heats of formation were scrutinized and for future application to HNEM materials the DFT B3LYP/cc-pVTZ method and thermochemical recipe T1 were recommended.
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Biotransformation of nitro aromates
Tomeček, Jaromír ; Bednařík, Karel (referee) ; Friedl, Zdeněk (advisor)
Contamination by nitroaromatic compounds, such as explosives, pesticides or other nitroaromatic compounds, is worldwide environmental problem. This text focuses on contamination by compounds from military and ammunition industry, most especially 2,4,6-trinitrotoluene (TNT), 1,3,5-trinitro-1,3,5-triazinane (RDX) and 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX). First goal of this work is to provide the reader with a aerobic biodegradation and transformation processes of nitroaromatic compounds named above. The second goal is to compare the toxicity of initial nitroaromates and their transformation intermediates.
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Possibilities of waste glycerol reprocessing
Hýža, Bohumil ; Friedl, Zdeněk (referee) ; Kizlink, Juraj (advisor)
The aim of my bachelor thesis is to describe the possibilities of waste glycerol reprocessing. The thesis is purely theoretical and the information were obtained from various literary sources. Introduction of the study deals with the technological aspects of production of biodiesel by esterification of vegetable oils with methanol. Futhermore, there is described the amount of biodiesel produced in various countries around the world. In the theoretical part of the study are mentioned physical and chemical properties of glycerol and its traditional uses include the manufacture of nitroglycerin, the pharmaceutical use, etc. There are presented different technological methods for processing large quantities of glycerol too, such as steam reforming, which generates syngas which can be used for production of liquid fuels via Fischer-Tropsch synthesis. There is also desribed reduction of glycerol to propylene glycol with hydrogen. Other methods are dehydroxylation of glycerol to 1,3 - propanediol, halogenation of glycerol to produce epichlorohydrin, the catalytic dehydration of glycerol to acrolein and 3-hydroxy-propionic aldehyde, oxydehydration to polyacrylic acid, glycerol butylation over the Amberlyst catalyst and the formation of glycerol-tert-butyl ethers used as additives for fuels , polymerization of glycerol to polyglycerols, glycerol hydrothermal conversion to lactic acid catalyzed by alkali, esterification of carboxylic acids and glycerol to form glycerol esters, selective oxidation of glycerol to glyceric acid, tartronic acid and dihydroxyacetone, and glycerol as an additive for cement.
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Chirality and its importance in environmental organic analysis
Svobodová, Dagmar ; Friedl, Zdeněk (referee) ; Čáslavský, Josef (advisor)
This bachelor thesis is elaborated as literature search focused on the characterization of chirality and its importance for the environment. This work also gives review of the analytical methods and procedures aplicable for the chiral analysis of the organic pollutants. Obtained information showed that the importance of the chirality in the environmental chemistry is great. Individual enantiomers exhibit different toxicity and biological activity in the environment and therefore their monitoring by chiral analytical methods is essential.
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Environmental Aspects of Pyrotechnic Mixtures.
Mešková, Michala ; Bednařík, Karel (referee) ; Friedl, Zdeněk (advisor)
The submitted bachelor thesis deals with the study of pyrotechnic compositions and their influence on the health and environment. It explains the nature and ingredients used in pyrotechnic compositions. During burning these compositions release different compounds, toxic or non-toxic into the atmosphere in large quantities. In this work the issue of toxicity of selected alkali, alkaline earth metals and the other harmful metals was explored. The pyrotechnic compositions containing Ba, As, Pb and Cd were investigated in more detail. When burning the pyrotechnic compositions release noxious substances into the air first. Then these substances reach due to wet or dry transport mechanism the other components of the environment and mix with them. These compounds have diverse negative effects both on humans and the environment and other animals.
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Separation of Azaarenes by High Performance Liguid Chromatography
Kočí, Kamila ; Friedl, Zdeněk (referee) ; Večeřa, Zbyněk (referee) ; Ventura, Karel (referee) ; Šimek, Zdeněk (advisor)
Under the framework of this PhD project, a study on chromatographic behaviour of selected azaarenes on octadecylsilica stationary phases during their separation by reversed phase liquid chromatography was developed. The main goal was aimed at an application of the basic RPLC principles on the retention behaviour of azaarenes including the effects such as peak tailing, peak broadening, irreproducible retention or strong retention on a stationary phase. This study was particularly focused on basic azaarenes, also called acridines, which belong to a group of persistent organic pollutants providing mutagenic and/or carcinogenic activity. The retention patterns were studied on a group of eight acridines that are often present in environmental samples polluted with polycyclic aromatic compounds. The mixture of acridines was separated under isocratic elution conditions on three octadecylsilica stationary phases using two different binary mixtures as a mobile phase. Evaluation of the surface properties of the selected stationary phases was firstly performed, followed by the separation experiments. The structure of the experiments was designed to evaluate the effect of three different factors on the retention behaviour of acridines: properties of a stationary phase, composition of a mobile phase and physical-chemical properties of acridines. The treatment of the results was based on the capacity factor values providing the best fitting and repeatability of data, but other parameters that evaluate thermodynamic and kinetic aspects of the separation process were also given. Simple correlations between the three factors and a character of retention mechanism of acridines on the given separation system were found. Application of this knowledge simplifies an optimisation process and helps to solve common separation problems for acridines, but also for other basic analytes displaying similar physical-chemical properties (Mr and pKa).
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