National Repository of Grey Literature 38 records found  1 - 10nextend  jump to record: Search took 0.00 seconds. 
Full centroid molecular dynamics through machine learning
Crhán, Martin ; Maršálek, Ondřej (advisor) ; Slavíček, Petr (referee)
This thesis is concerned with developing new methodology for the more effi- cient execution of centroid molecular dynamics simulations - a method based on the theory of imaginary-time path integrals, commonly used in accurate com- putational prediction of vibrational spectra and other dynamical properties of condensed-phase molecular systems. This is done through the use of machine learning methods to explicitly construct the potential for the centroid. The results obtained through the new methodology are subsequently systematically compared with results obtained through the older, adiabatic, approach to cen- troid molecular dynamics. This is done for a range of low-dimensional model systems as well as realistic highly-dimensional molecular systems. The differ- ences in these results and the advantages of the new approach are subsequently discussed. The properties of the potential which has been constructed have also been investigated. 1
Preparation of Construction and Site Facilities
Maršálek, Ondřej ; Trtílek, Petr (referee) ; Nováková, Jana (advisor)
The bachelor thesis is divided into two parts, theoretical and practical. The theoretical part of the thesis first describes the preparation of the construction from the perspective of the contractor's behaviour in the bidding, pre-production and production preparation of the construction contract. Next, the site facilities are described in terms of their function, zoning and effective planning. The main objective of the practical part of the work is to prepare a technical report and a drawing of the site equipment situation for a specific set of two apartment buildings in the village of Nezdenice.
Structure and dynamics of electronic defects in liquid water
Maršálek, Ondřej ; Jungwirth, Pavel (advisor) ; Horáček, Jiří (referee) ; Pittner, Jiří (referee)
Title: Structure and dynamics of electronic defects in liquid water Author: Ondřej Maršálek Institute: Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic Supervisor: prof. Mgr. Pavel Jungwirth, DSc. Supervisor's e-mail address: pavel.jungwirth@uochb.cas.cz Abstract: In this thesis we present ab inito molecular dynamics simulations of two different electronic defects in water. Photoionization of liquid water produces a cationic hole, which undergoes ultrafast dynamics and forms the hydrated proton and the hydroxyl radical as its products. We study both the dynamics and spectroscopy of this process. The hydrated electron is a key intermediate in radiation chemistry of aqueous systems. We simulate its equilibrium properties in anionic water clusters as well as the dynamics of vertical electron attachment to cold and warm clusters. The hydrated electron reacts with a hydrated proton to form a hydrogen atom. We examine this reaction at a finite temperature in a larger cluster as well as in more detail in a smaller cluster. Because both of the electronic defects studied here are challenging open-shell species, we put emphasis on benchmarking and testing our computational setup. Six published articles are attached to the thesis. Keywords: density functional theory,...
Structure and dynamics of electronic defects in liquid water
Maršálek, Ondřej
Title: Structure and dynamics of electronic defects in liquid water Author: Ondřej Maršálek Institute: Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic Supervisor: prof. Mgr. Pavel Jungwirth, DSc. Supervisor's e-mail address: pavel.jungwirth@uochb.cas.cz Abstract: In this thesis we present ab inito molecular dynamics simulations of two different electronic defects in water. Photoionization of liquid water produces a cationic hole, which undergoes ultrafast dynamics and forms the hydrated proton and the hydroxyl radical as its products. We study both the dynamics and spectroscopy of this process. The hydrated electron is a key intermediate in radiation chemistry of aqueous systems. We simulate its equilibrium properties in anionic water clusters as well as the dynamics of vertical electron attachment to cold and warm clusters. The hydrated electron reacts with a hydrated proton to form a hydrogen atom. We examine this reaction at a finite temperature in a larger cluster as well as in more detail in a smaller cluster. Because both of the electronic defects studied here are challenging open-shell species, we put emphasis on benchmarking and testing our computational setup. Six published articles are attached to the thesis. Keywords: density functional theory,...
Structure and dynamics of electronic defects in liquid water
Maršálek, Ondřej
Title: Structure and dynamics of electronic defects in liquid water Author: Ondřej Maršálek Institute: Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic Supervisor: prof. Mgr. Pavel Jungwirth, DSc. Supervisor's e-mail address: pavel.jungwirth@uochb.cas.cz Abstract: In this thesis we present ab inito molecular dynamics simulations of two different electronic defects in water. Photoionization of liquid water produces a cationic hole, which undergoes ultrafast dynamics and forms the hydrated proton and the hydroxyl radical as its products. We study both the dynamics and spectroscopy of this process. The hydrated electron is a key intermediate in radiation chemistry of aqueous systems. We simulate its equilibrium properties in anionic water clusters as well as the dynamics of vertical electron attachment to cold and warm clusters. The hydrated electron reacts with a hydrated proton to form a hydrogen atom. We examine this reaction at a finite temperature in a larger cluster as well as in more detail in a smaller cluster. Because both of the electronic defects studied here are challenging open-shell species, we put emphasis on benchmarking and testing our computational setup. Six published articles are attached to the thesis. Keywords: density functional theory,...
Structure and dynamics of electronic defects in liquid water
Maršálek, Ondřej ; Jungwirth, Pavel (advisor) ; Horáček, Jiří (referee) ; Pittner, Jiří (referee)
Title: Structure and dynamics of electronic defects in liquid water Author: Ondřej Maršálek Institute: Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic Supervisor: prof. Mgr. Pavel Jungwirth, DSc. Supervisor's e-mail address: pavel.jungwirth@uochb.cas.cz Abstract: In this thesis we present ab inito molecular dynamics simulations of two different electronic defects in water. Photoionization of liquid water produces a cationic hole, which undergoes ultrafast dynamics and forms the hydrated proton and the hydroxyl radical as its products. We study both the dynamics and spectroscopy of this process. The hydrated electron is a key intermediate in radiation chemistry of aqueous systems. We simulate its equilibrium properties in anionic water clusters as well as the dynamics of vertical electron attachment to cold and warm clusters. The hydrated electron reacts with a hydrated proton to form a hydrogen atom. We examine this reaction at a finite temperature in a larger cluster as well as in more detail in a smaller cluster. Because both of the electronic defects studied here are challenging open-shell species, we put emphasis on benchmarking and testing our computational setup. Six published articles are attached to the thesis. Keywords: density functional theory,...
Advanced Methods for the Solution of Journal Bearing Dynamics
Maršálek, Ondřej ; Louda,, Petr (referee) ; Furch, Jan (referee) ; Novotný, Pavel (advisor)
Náplní této disertační práce je popis komplexní a obecně použitelné strategie výpočetního modelování chování kluzných ložisek, pracujících v režimu smíšeného mazání a uvažujících reálné struktury drsných povrchů obou členů kluzných ložisek – ložiskových pánví a ložiskových čepů. V práci jsou uvedeny a detailně popsány způsoby získání charakteristických popisných dat těchto drsných povrchů a její nedílnou součástí je i popis numerických algoritmů, sloužících k následnému zpracování těchto dat. Dále jsou zde rozebrány implementované výpočetní přístupy k modelování kontaktního tlaku. Ovlivnění hydrodynamické mazací vrstvy kluzných ložisek je dáno velikostí a průběhem faktorů toku, jejichž numerické stanovování je zde detailně popsáno. Alternativní stanovení faktorů toku pomocí analytických funkcí je zde pro úplnost rovněž obsaženo. V závěru práce je uveden popis numerického řešiče modelování chování kluzných ložisek spolu s uvedenými výsledky provedených simulací a jejich diskuzí. Ověření jednotlivých výpočetních modelů, popřípadě porovnání výsledků s výsledky získanými alternativním způsobem, je uvedeno v příslušných kapitolách.
Slide Bearings Test Bench
Palán, David ; Knotek, Jiří (referee) ; Maršálek, Ondřej (advisor)
This master’s thesis is focused on measurement of electrical contact resistance. The beginning of the thesis is devoted to the introduction of the electrical contact resistance and electrical parameters of journal bearings. Next part of the thesis deals with engineering design of test rig. In order to verify functional measurement principle, the test rig based on engineering design has been made. In the end of the thesis the measuring devices and the measuring process is described. The measurement results from the test rig are presented.

National Repository of Grey Literature : 38 records found   1 - 10nextend  jump to record:
Interested in being notified about new results for this query?
Subscribe to the RSS feed.