OPTIMIZATION OF WELLNESS AIR CONDITION

Tématem diplomové práce je optimalizace návrhu distribuce vzduchu v bazénové hale s ohledem na odpar z volné vodní hladiny dle předem určených kritérií s využitím softwaru pro CFD simulace. Problematikou odpařování se zabývá i část experimentálního měření, v níž byl určen vlastní vztah popisující tento fyzikální jev a porovnán s již známými algoritmy. Nastiňuje i možnost uplatnění nové formule v CFD softwarech.The theme of diploma thesis is a design optimization of air distribution in swimming-pool hall with regard to free water surface evaporation. This problem was solved according to determined criterions with the aid of CFD simulation. Experimental measurement part of the thesis deals with evaporation problems where own formula for this physical phenomenon is determined. This formula is compared with already known algorithms. Author suggests that such formula might be integrated in CFD software.

Functionalised trichlorosilanes in the asymmetric allylation

We present a synthetic route to the homoallylic alcohols, using the well-established asymmetric organocatalysed allylation of aldehydes. These alcohols were transformed in one step into the substituted tetrahydrofurans in the presence of achiral Lewis acids, forming three chiral centres for the price of two. A synthetic route towards chiral substituted tetrahydropyrans and unsaturated 1,5 diol-building blocks has also been developed

Mezimolekulové interakce v proteinech

Mezimolekulové interakce v proteinech - Abstrakt Mgr. Jiří Kysilka Nekovalentní interakce jsou zodpovědné za folding proteinů i za molekulární rozpoznávání během interakce proteinů s dalšími molekulami, například s různými ligandy, dalšími proteiny či molekulami solventu. Abychom těmto procesům, kterých se proteiny účastní, mohli porozumět, je třeba kvalitního popisu nekovalentních interakcí. Většina metod, které jsou výpočetně dostupné pro biologicky zajímavé systémy, však má problém se správným popisem disperzního členu. V této práci je využito korekční schéma DFT/CC pro výpočet interakčních energií malých molekul interagujících s grafitickým povrchem. Tyto výsledky slouží jako benchmark pro interakci funkčních skupin proteinů s hydrofobním prostředím. V následující části práce je zkoumána role nekovalentních interakcí při procesech protein-protein interakce a hydratace proteinu. Na souboru 69 proteinových dimerů byly lokalizovány interakční interface a bylo charakterizováno jejich složení. Bylo ukázáno, že interface dává přednost rozvětveným hydrofobním aminokyselinám (Ile, Leu, Val) a aromatickým aminokyselinám (Phe, Tyr), zatímco vylučuje nabité aminokyseliny kromě Arg. Relativní preference pro výběr interakčního partnera je podobný pro aminokyseliny na interface i uvnitř proteinu, avšak interakce párů...Intermolecular Interactions in Proteins - Abstract Mgr. Jiří Kysilka Non-covalent interactions are responsible for the protein folding and the molecular recognition during the protein interaction with other molecules, including various ligands, other proteins and solvent molecules. In order to understand these processes, exhibited by protein molecules, a proper description of non-covalent interactions is needful. Most methods that are computationally available for the systems of biological interest have difficulties handling with the dispersion term. In this thesis, a density functional theory / coupled clusters (DFT/CC) correction scheme is utilized for a set of small molecules, interacting with a graphitic surface. The results serve as a benchmark for the interaction of the functional groups of proteins with hydrophobic environment. In the following part of this thesis, the role of non-covalent interactions in proteins was studied for the processes of protein-protein interaction and protein hydration. Interaction interfaces has been localized in a set of 69 protein dimers and their composition has been characterized. Interfaces has been shown to prefer branched-chain hydrophobic amino acids (Ile, Leu, Val), aromatic amino acids (Phe, Tyr) and exclude the charged amino acids except of Arg. It was...Katedra fyzikální a makromol. chemieDepartment of Physical and Macromolecular ChemistryPřírodovědecká fakultaFaculty of Scienc

Computational chemistry for graphene-based energy applications: progress and challenges

YesResearch in graphene-based energy materials is a rapidly growing area. Many graphene-based energy applications involve interfacial processes. To enable advances in the design of these energy materials, such that their operation, economy, efficiency and durability is at least comparable with fossil-fuel based alternatives, connections between the molecular-scale structure and function of these interfaces are needed. While it is experimentally challenging to resolve this interfacial structure, molecular simulation and computational chemistry can help bridge these gaps. In this Review, we summarise recent progress in the application of computational chemistry to graphene-based materials for fuel cells, batteries, photovoltaics and supercapacitors. We also outline both the bright prospects and emerging challenges these techniques face for application to graphene-based energy materials in future.vesk

Tax legislation regarding unhealthy food ("sugar tax"/"fat tax") in selected member states of the EU

Tato bakalářská práce se zabývá právní úpravou daní z nezdravých potravin. Představuje mimo jiné obezitu jako celosvětový problém a definuje nezdravé potraviny a jejich dopad na lidské tělo. Bakalářská práce nastiňuje první pokusy států o regulaci nezdravých potravin spolu s programy Evropské unie bojujících proti obezitě. Cílem této práce je posoudit legislativu vybraných zemí ve vztahu k daním z nezdravých potravin spolu s vyhodnocením jejich efektivnosti. Práce je založena na komparaci právních úprav daní z nezdravých potravin ve vybraných členských státech Evropské unie, jimiž jsou Dánsko, Finsko, Maďarsko, Francie a Velká Británie. Dopady těchto právních úprav jsou rozděleny na pozitivní a negativní. Vyhodnocení jednotlivých právních úprav společně se zamyšlením se, zda-li by jiné formy regulace nebyly vhodnější formou pro boj proti obezitě, jsou hlavními přínosy této bakalářské práce.This bachelor thesis deals with legal regulation of taxes on unhealthy food. It also presents obesity as a global problem and defines unhealthy food and its impact on human body. The bachelor thesis outlines the first attempts by states to regulate unhealthy food along with European Union programs fighting obesity. The aim of this thesis is to evaluate the legislation of selected countries in relation to taxes on unhealthy food together with evaluation of their effectiveness. The thesis is based on a comparison of tax legislations regarding unhealthy food in selected European Union member states, such as Denmark, Finland, Hungary, France and the United Kingdom. The impacts of these legal regulations are divided into positive and negative. Main benefits of this bachelor thesis are the evaluation of individual legal regulations together with the consideration of whether other forms of regulations would be more appropriate way to fight obesity

Evaluation of the presence of fine and ultrafine particles in the air in an industrial zone

This bachelor thesis deals with the issue of the presence of the fine and ultrafine particles in an industrial zone. At the beginning of the theoretical part, dust particles and their division by size are described. Subsequently, sources of particles, methods of their measurement are mentioned and methods of analysis are described in more detail. Significant part of the research is devoted to health risks related to exposure to particles, the fundamental impact on the environment is also mentioned. The experimental part describes the measurement conditions that took place outdoor near an unnamed industrial zone. At the beginning of the experimental part, the used devices are presented. Subsequently, measured and graphically evaluated data on the concentration of particles in the air are presented. Particles collected on filter were used for analysis of selected metals. Analysis of selected metals was performed also on the samples of soil and plant material. The obtained metal concentration data were evaluated and commented