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Motion control logic sequences making body in the topcoat
Křivánek, Filip ; Hloska, Jiří (referee) ; Škopán, Miroslav (advisor)
This thesis describes the finish-painting area at ŠKODA AUTO a.s. company in Mladá Boleslav. The logistic operations and transporter technology in this production hall are described here. Furthermore this thesis is concerned to sequence making of car body before the finish-painting area. The output evaluation is make of experiments and comparison of influence of an old logic of choosing a colored block with a new control logic for car body with influence on the correct shifting of car body according to a sequence number. The containers for car body including all other workplaces of the painting area are created in the Plant Simulation program.
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Effect of steric constraint and surface interactions on the behavior of block copolymers (Computer study)
Blovský, Tomáš ; Limpouchová, Zuzana (advisor) ; Lísal, Martin (referee)
In this thesis, the influence of spatial confinement and interactions with solid surfaces on the conformational behavior of symmetric diblock amphiphilic copolymers A5B5 is stud- ied using dissipative particle dynamics (DPD). In the first two chapters, the motivation for studying such systems and the description of the simulation method are given. In the remaining chapters, the effect of spatial confinement on the association behavior of diblock copolymers is studied, as well as the effect of interactions between the solvophobic block B and the solid wall. The results are compared with simulations without spatial confinement. DPD simulations showed that the attractive interaction between block B and the wall significantly changes the association behavior of block copolymers in a se- lective solvent, whereas the purely steric effect is negligible in spatially confined systems with a non-interacting wall. Keywords: block copolymers, surface interactions, steric constraint, computer simula- tion, complex solution, dissipative particle dynamics
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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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The Interaction of Graphene Oxide with Humic Acids, a Computational Study
FERLIN, Stefan
This study was focused on the interactions of Graphene oxide with humic acids in aqueous solutions. Additionally, to this work, Graphene oxide and water interactions with and without the addition of ions were studied. The behavior of a fulvic acid in the presence of Graphene oxide has been investigated as well. The study was performed using computer simulations that were achieved by Molecular Dynamics simulations. These simulations provided useful data on a nanometer scale.
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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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