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Trends in the development of hybrid vehicles
Šebesta, Filip ; Pech, Ondřej (referee) ; Štětina, Josef (advisor)
This bachelor is aimed on making a survey of modern electric drives and hybrid cars. For each kind of drive out their properties, structural design, usage, advantages and disadvantages. It also describes new trends and technology of hybrid vehicles. In conclusion, the comparison of the advantages and disadvantages of hybrid drives and internal combustion engines. Assessment of the availability and economy of operation.
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Turbocharger Test Stand
Šebesta, Filip ; Beran, Martin (referee) ; Svída, David (advisor)
The Diploma thesis deals with the testing of turbochargers. Aim of this work is to perform a search on a teststands. Further suggest the teststand's construction. Part of the work is the creation of software for utility measurements available. The program will serve as a basis for checking the measurement data of the turbocharger.
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Quantum mechanical study of the electron hoping processes of conjugated systems.
Vavrečka, Adam ; Burda, Jaroslav (advisor) ; Šebesta, Filip (referee)
Mean lifetimes of the two lowest singlet excited states of linear conjugated polyenes from ethene to docosaundecaene were explored. The semiempirical OM2/MNDO me- thod using MRCISD computational level was used to perform molecular and electronic dynamics of these molecules in n-hexane. In each step the time-dependent Schrödinger equation was solved and the transitions between states were carried out by the Tully's fewest switches algorithm. Mean lifetimes were determined by fitting the time dependent probabilities of the excited states according to the exponential decay law. The lifetimes of the S2 state are very short: from hexatriene's 7 fs to octatetraene's 51 fs. As for the S1 state lifetime, ethene has the shortest one, 89 fs, in contrast to octatetraene, whose S1 state lifetime is 1275 fs. The lifetimes are significantly shorter in comparison with the previous gas-phase study. 1
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Computational Study of the Interactions of Transition Metal Complexes with Biomolecules Using Quantum Chemical Methods.
Šebesta, Filip ; Burda, Jaroslav (advisor) ; Sochorová Vokáčová, Zuzana (referee)
It has been proven that platinum complexes are active in anticancer treatment as well as several other transition metals. There is an effort in recent medicine to replace cisplatin complexes by drugs with smaller side effects. This work focuses on the reaction of 5'-dGMP (2'-deoxyguanosine- 5'˗monophosphate) with a platinum complex PtIV (dach)Cl4 (dach=diaminocyclohexane) forming PtIV (dach)Cl3(N7-cGMP) complex. The explored reaction can be divided into two (independent) steps: cyclization of phosphate and substitution reaction where a new complex with coordinate- covalent bond between platinum atom and nitrogen N7 of guanine is formed releasing chloride particle. Here I studied geometry parameters which are important in the above mentioned reaction. The reaction course is observed from the thermodynamic point of view. The structures were optimized at the DFT level with B3LYP functional in basis set 6-31G* and PCM/UA0 solvation model. The energy parameters and electron density distribution were computed at the B3LYP/6˗311++G(2df,2pd) level in the D˗PCM/sUAKS solvation model.
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Computational Study of Organometallic Interactions with Models of DNA/RNA and Proteins Using Tools of Quantum Chemistry and Molecular Mechanics.
Šebesta, Filip ; Burda, Jaroslav (advisor) ; Rulíšek, Lubomír (referee) ; Urban, Ján (referee)
Methods of computational chemistry represent an important tool in development of novel materials or drugs. In this thesis, they are used for investigation of Pt anticancer drugs. Interaction of five hydrated Pt(II) complexes with guanine as a small model of DNA is studied at the DFT level. Several Pt(IV) complexes exhibit less side effects and overcome some resistances of cisplatin, nevertheless they must be reduced to their Pt(II) analogues to obtain anticancer activity due to their high kinetic inertness. Therefore, reduction potentials for eleven Pt(IV) complexes are determined using DFT and post-Hartree-Fock methods. The kinetics of reduction play more important role. Thus, we study reaction mechanisms for reduction of tetraplatin by deoxyguanosine monophosphate and satraplatin by ascorbic acid. In both mechanisms the kinetic model for side reactions is employed since reducing agents occur in different protonation states. From the perspective of interaction of metals with thymine, proton transfer is of great importance. It is shown that the presence of hydrated metal cations - Mg2+ , Zn2+ , Hg2+ leads to a significant decrease of activation barriers for the N3↔O3 proton transfer. The QM/MM umbrella sampling MD method is employed in a study of binding of the hydrated mercury cation to the N3 position in...
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Quantum chemical study of the electron properties of various platinum(IV) complexes and their reaction mechanisms
Šebesta, Filip ; Burda, Jaroslav (advisor) ; Straka, Michal (referee)
It has been proven that platinum complexes are active in anticancer treatment as well as several other transition metals complexes. There is an effort in recent medicine to replace cisplatin complexes by drugs with smaller side effects. This work focuses on the reaction of 5'-dGMP (2'-deoxyguanosine-5'˗monophosphate) and cGMP (cyclic 2'-deoxyguanosine- monophosphate) with a platinum complex PtIV (dach)Cl4 (dach=diaminocyclohexane). In these two cases the Pt(IV) complex is only reduced in the presence of 5'-dGMP. The first part of the explored mechanism is the substitution reaction where a coordinate-covalent bond between platinum and nitrogen N7 of guanine is formed. In the next step oxygen of phosphate group is transferred to the C8 site. Subsequently the Pt(IV) complex is reduced. The final products represent 8˗oxo˗GMP and PtII (dach)Cl2, which are active in anticancer treatment in comparison with the kineticly inert reactant. The substitution of a chloride anion ends the reaction path for cGMP forming PtIV (dach)Cl3(N7-cGMP) complex. The structures were optimized at the DFT level with B3LYP functional in the basis set 6-31G(d) and PCM/UA0 solvation model. The energy parameters were computed at the B3LYP/6˗311++G(2df,2pd) level in the IEFPCM/sUAKS solvation model. Finally, the rate constants were...
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Computational Study of the Interactions of Transition Metal Complexes with Biomolecules Using Quantum Chemical Methods.
Šebesta, Filip ; Burda, Jaroslav (advisor) ; Sochorová Vokáčová, Zuzana (referee)
It has been proven that platinum complexes are active in anticancer treatment as well as several other transition metals. There is an effort in recent medicine to replace cisplatin complexes by drugs with smaller side effects. This work focuses on the reaction of 5'-dGMP (2'-deoxyguanosine- 5'˗monophosphate) with a platinum complex PtIV (dach)Cl4 (dach=diaminocyclohexane) forming PtIV (dach)Cl3(N7-cGMP) complex. The explored reaction can be divided into two (independent) steps: cyclization of phosphate and substitution reaction where a new complex with coordinate- covalent bond between platinum atom and nitrogen N7 of guanine is formed releasing chloride particle. Here I studied geometry parameters which are important in the above mentioned reaction. The reaction course is observed from the thermodynamic point of view. The structures were optimized at the DFT level with B3LYP functional in basis set 6-31G* and PCM/UA0 solvation model. The energy parameters and electron density distribution were computed at the B3LYP/6˗311++G(2df,2pd) level in the D˗PCM/sUAKS solvation model.
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Turbocharger Test Stand
Šebesta, Filip ; Beran, Martin (referee) ; Svída, David (advisor)
The Diploma thesis deals with the testing of turbochargers. Aim of this work is to perform a search on a teststands. Further suggest the teststand's construction. Part of the work is the creation of software for utility measurements available. The program will serve as a basis for checking the measurement data of the turbocharger.
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Trends in the development of hybrid vehicles
Šebesta, Filip ; Pech, Ondřej (referee) ; Štětina, Josef (advisor)
This bachelor is aimed on making a survey of modern electric drives and hybrid cars. For each kind of drive out their properties, structural design, usage, advantages and disadvantages. It also describes new trends and technology of hybrid vehicles. In conclusion, the comparison of the advantages and disadvantages of hybrid drives and internal combustion engines. Assessment of the availability and economy of operation.
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The Taiwan-China economic relationship
Šebesta, Filip ; Stuchlíková, Zuzana (advisor) ; De Castro, Tereza (referee)
This thesis summarizes the development of economic relations between the PRC and Taiwan with an emphasis on the last three decades. The main objective is to answer the question of how the development of the political status of Taiwan affected the economic relations with the PRC and what the consequences for both countries are.
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