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Physical aspects of cooling the surface (skin) of animals and the possibility of using computer simulations for their quantitative analysis
HOLÝ, Lukáš
The aim of the bachelor´s thesis was to create a basic version of a computer model, which will enable computer simulations of the cooling of a solid body by a flowing fluid, in our case specifically air. The computer model will then be further developed as part of the diploma thesis with the aim of simulating the cooling of the skin of living animals. The bachelor´s thesis also introduces the reader to the basics of working in the COMSOL Multiphysics program, especially to the individual steps in the preparation of a computer model. Physical aspects and phenomena at the basic level, which are applied during simulation, are also discussed in the thesis.
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Studium deformace tělesa metodami počítačové simulace
NOVOTNÝ, Pavel
Bachelor thesis deals with computer support of design, especially with SolidWorks CAD system and simulation using it. First, the construction systems are divided and their basic features and functions described. Further, the thesis deals with work in the SolidWorks program, especially with the process of simulation of component properties.
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Synthesis of sulphanylaminoderivatives of cyclodextrines and computational simulations of their complexes formation
Provazníková, Adéla ; Jindřich, Jindřich (advisor) ; Míšek, Jiří (referee)
This master thesis deals with synthesis of 6I -N-monosubstituted β-CD bearing a linear spacer of various lenghts containing disulfidic bond and terminated by amine. Whole series was succesfully prepared by nucleophilic substitution of toluenesulfonyl group on tosyl β-CD by a spacer's amine group. In case of the shortest spacer (cystamine) 35 % yield was achieved. Synthesis of β-CD derivatives using longer and more lipophilic spacer derived from di-, tri- and tetraethylenglycol yielded 66 to 85 %. The oligoethylene spacers were prepared by standard chemical modifications. A separation method using n-butanol elution mixtures was optimized for isolation of β-CD derivatives. To better understand the β-CD derivative behavior in solution, molecular dynamics (MD) computations were used. The synthetized species were intended to be used for fluorescent sensor construction. For the same reason the inclusion of small organic molecules in β-CD cavity was studied with molecular dynamic simulations. MD method for computation of relative binding energy was optimized and gave values of right sign and order of magnitude.
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Computer study of protein folding using simplified models
Nierostek, Jakub ; Uhlík, Filip (advisor) ; Jirsák, Jan (referee)
The aim of this work is to design and describe a suitable coarse-grained protein model, on the basis of which protein-folding will be studied. The model will be implemented as a computer program, development of the model in time will be simulated by Hamiltonian Monte Carlo. Using computer simulations, not only the protein-folding itself will be investigated, but also the quantities that characterize the process and the similarity of the real and simulated protein's native conformation. Keywords: protein folding, computer simulation, Hamiltonian Monte Carlo, coarse-grained model 1
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Effect of acid-base equilibria on the association behaviour of polyelectrolytes
Staňo, Roman ; Košovan, Peter (advisor) ; Heyda, Jan (referee)
Title: Effect of acid-base equilibria on the association behaviour of polyelec- trolytes Author: Roman Staňo Department: Department of physical and macromolecular chemistry Supervisor: RNDr. Peter Košovan, Ph.D., Department of physical and macro- molecular chemistry Abstract: Macromolecules bearing charged monomeric units are omnipresent in the nature. Living systems utilize complex mechanisms to regulate the charge on biomacromolecules, hence controlling their structure or activity. Recently, there has been a surge in the preparation of bioinspired macromolecular mate- rials, such as drug delivery systems or self-healing hydrogels, possessing a high degree of responsivity to the external stimuli, such as pH. However, the fundamen- tal understanding of pH-based charge regulation in both natural and synthetic systems seems to be lacking, presumably because of the deficiency of suitable theoretical models and computational methods. Herein, we used coarse-grained simulations to shed light on the underyling physical principles of the relation between the pH, ionization, multivalency and structure of macromolecules. We presented a novel model of complex coacervates, and used it to describe phase equilibria and ion partitioning in such systems. Next, we explored the effects of multivalent ions and charged...
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Effect of acid-base equilibria on the association behaviour of polyelectrolytes
Staňo, Roman ; Košovan, Peter (advisor) ; Heyda, Jan (referee)
Title: Effect of acid-base equilibria on the association behaviour of polyelec- trolytes Author: Roman Staňo Department: Department of physical and macromolecular chemistry Supervisor: RNDr. Peter Košovan, Ph.D., Department of physical and macro- molecular chemistry Abstract: Macromolecules bearing charged monomeric units are omnipresent in the nature. Living systems utilize complex mechanisms to regulate the charge on biomacromolecules, hence controlling their structure or activity. Recently, there has been a surge in the preparation of bioinspired macromolecular mate- rials, such as drug delivery systems or self-healing hydrogels, possessing a high degree of responsivity to the external stimuli, such as pH. However, the fundamen- tal understanding of pH-based charge regulation in both natural and synthetic systems seems to be lacking, presumably because of the deficiency of suitable theoretical models and computational methods. Herein, we used coarse-grained simulations to shed light on the underyling physical principles of the relation between the pH, ionization, multivalency and structure of macromolecules. We presented a novel model of complex coacervates, and used it to describe phase equilibria and ion partitioning in such systems. Next, we explored the effects of multivalent ions and charged...
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Analysis and optimization of thermal behavior of buildings
Nováková, Iva ; Gebauer, Günter (referee) ; Šikula, Ondřej (advisor)
The diploma thesis with research of efficiency of renewable and low-potential energy sources of buildings. It is available on numerical simulations for sharing office and heating and cooling system buildings in DesignBuilder. There are various energy sources and ways of controlling heating and cooling. The results are evaluated in terms of time, after the expected compromises in the building, in terms of energy consumption and its price.
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Analysis of indoor climate of spa resort
Chadima, Tomáš ; Rubinová, Olga (referee) ; Horká, Lucie (advisor)
The thesis deals with the environmental assessment of buildings, concrete objects Letní lázně at Karlova Studánka. The first part describes the issue and legislation. There is also described a method of experimental measurement and methods of moisture measurement. The second part deals with the analysis of the specified object, description of selected renewable sources and description of possible modifications of the object. The third part is devoted to modeling and simulation of the specified object in DesignBuilder. Using the model were created various simulations with various modifications in order to reduce energy intensity of the object. Results were then evaluated and compared.
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«Imitacianism»
Khaust, Elizabet ; JANOŠČÍK, Václav (advisor) ; ŠIMŮNEK, Michal (referee)
The first phase of this work, I would like to dedicate a few sociological analysis
concepts arising under the influence of postmodern and mark them as key concepts,
which I will use for my diploma thesis.
In the next phase I want to understand how much we can trace the roots of this topic in the
history.
And the final phase I want to present the term "Imitacianismus» as designating
art term with using media avatars. In order to well
analyze this issue, I want to examine some examples of artworks that are
associated with it.
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Interaction of weak polyelectrolytes with multivaltent ions
Staňo, Roman ; Košovan, Peter (advisor) ; Heyda, Jan (referee)
By means of molecular simulations, we study dissociative behavior of weak polyacids with added mutlivalent salt. Weak polyacids are macromolecules that bear weak acid groups, therefore, their ionization varies with pH. The titration curve of such an acid deviates from the ideal one - its ionization is suppressed because of the strong repulsion between charged groups on the polyacid contour. The presence of salt in solution of a polyacid enhances the ionzation due to the effects of electrostatic screening and counterion condensation. Up to now, the influence of the salt valency on the weak polyacid ionization has not been explored, although it plays an important role in biological processes. In this thesis, we examine weak polyacid solutions with added salt of various cation valencies (+1,+2,+3) at fixed charge ratio of salt cations to po- lymer segments. We show that increasing the salt valency promotes the polyelectrolyte ionization in a manner which is different from the effect of increasing ionic strength. A higher counterion valency leads to a lower value of the critical Manning parameter, initiating strong counterion condensation which results in additional ionization due to ion-ion correlations between the condensed counterions and charged groups of the polyelectrolytes.
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