Wait a second...
You are here: UCT Praguestudy.vscht.cz → PhD Double Degree (DD) → Available PhD DD Theses

PhD topics for academic year 2021/2022

Department of Physical Chemistry

Faculty of Chemical Engineering

Ab initio photodynamics in condensed phase: Method development and applications

Slavíček Petr, prof. RNDr. Ph.D. ( pet...@vscht.cz)
Computational photodynamics is a fast evolving field. At present, we are able to simulate ultrafast porcesses in medium-sized molecules. This Thesis focuses on developement and applications of photodynamical methods describing light-induced processes in condensed phase. For more information, see http://photox.vscht.cz/
Faculty of Chemical Engineering

Ab initio simulations of structural, thermodynamic and transport properties of metalorganic frameworks

Červinka Ctirad, Ing. Ph. D. ( Cti...@vscht.cz)
Faculty of Chemical Engineering

Ab initio simulations of structural, thermodynamic and transport properties of metalorganic frameworks

Červinka Ctirad, Ing. Ph. D. ( Cti...@vscht.cz)
Faculty of Chemical Engineering

Automated study of photochemical mechanisms

Slavíček Petr, prof. RNDr. Ph.D. ( pet...@vscht.cz)
The thesis will focus on mechanisms of organic reactions in both the ground and excited states. Ab initio techniques and methods of ab initio molecular dynamics will be used. It is anticipated that new computational techniques will be developed, in attempt to automatize the search for key aspects of reaction mechanisms.
Faculty of Chemical Engineering

Automated study of photochemical mechanisms

Slavíček Petr, prof. RNDr. Ph.D. ( pet...@vscht.cz)
The thesis will focus on mechanisms of organic reactions in both the ground and excited states. Ab initio techniques and methods of ab initio molecular dynamics will be used. It is anticipated that new computational techniques will be developed, in attempt to automatize the search for key aspects of reaction mechanisms.
Faculty of Chemical Engineering

Benchmarking classical and quantum-mechanical molecular simulations for predictions of phase equilibria

Červinka Ctirad, Ing. Ph. D. ( Cti...@vscht.cz)
Faculty of Chemical Engineering

Benchmarking classical and quantum-mechanical molecular simulations for predictions of phase equilibria

Červinka Ctirad, Ing. Ph. D. ( Cti...@vscht.cz)
Faculty of Chemical Engineering

Benchmarking the ab initio methods for polymorph stability ranking for molecular crystals

Červinka Ctirad, Ing. Ph. D. ( Cti...@vscht.cz)
Faculty of Chemical Engineering

Benchmarking the ab initio methods for polymorph stability ranking for molecular crystals

Červinka Ctirad, Ing. Ph. D. ( Cti...@vscht.cz)
Faculty of Chemical Engineering

Computational electrochemistry: Developement of new methods and applications

Slavíček Petr, prof. RNDr. Ph.D. ( pet...@vscht.cz)
The Thesis focuses on developement of new apprroaches for charge transfer modelling. The work includes both the charge transfer between molecules as well as the charge transfer between a molecule and electrode. Modern approaches based on ab initio molecular dynamics will be used. For more information, see http://photox.vscht.cz/
Faculty of Chemical Engineering

Development of methods for studying extremely low vapor pressures

Štejfa Vojtěch, Ing. Ph.D. ( STE...@vscht.cz)
Fulem Michal, prof. Ing. Ph.D. ( ful...@vscht.cz)
Faculty of Chemical Engineering

Gas and liquid transport study in graphene oxide and carbon nanotubes based membranes

Friess Karel, doc. Ing. Ph.D. ( fri...@vscht.cz)
Membrane separation processes (MSP) belong to the modern technologically significant separation methods. Furthermore, MSP are less economical demanding and more eco-friendly industrial processes compared to the conventional separation techniques used in chemical, petrochemical, pharmaceutical and food industries. The most significant industrial applications of MSP for gas separation are focused on separation of helium from natural gas, separation of hydrogen from hydrocarbons, carbon monoxide or nitrogen and also for removing carbon dioxide from biogas or organic vapors from air. Generally, graphene oxide (GO) based membrane materials belong to the modern and dynamically growing group of materials that have many interesting properties. Especially, this work will be targeted on GO based separation of hydrogen from carbon dioxide. Besides, the separation effect of prepared membranes will be tested for the selective removal of organic contaminants from the water. Our laboratory is focused on the topic of membrane separation for more than 15 years. Currently, we participate in two grant projects of the GA CR aimed at increasing the efficiency of membrane separation processes. This doctoral thesis is thematically linked to these projects.
Development principles: 1) Literature search 2) a] Performing of permation and sorption experiments of H2, CO2 and others selected gases (O2, N2, CH4, H2, He, Ar, SF6) in graphene oxide membranes, b] pertraction of water and water solutions of organic compounds 3) Evaluation and elaboration of determined experimental data and calculation of transport parameters (coefficients of permeability, diffusion and sorption) 4) PhD thesis writing
Faculty of Chemical Engineering

Machine Learning in Computational Spectroscopy

Slavíček Petr, prof. RNDr. Ph.D. ( pet...@vscht.cz)
Artificial intelligence and machine learning approaches have recently witnessed a massive development in various fields of science and technology. In the suggested thesis, the candidate will apply these techniques into the field of computational spectrsocopy with a focus on electronic spectroscopies. For more information, see http://photox.vscht.cz
Faculty of Chemical Engineering

Modeling of ultrafast processes in radiation chemistry

Slavíček Petr, prof. RNDr. Ph.D. ( pet...@vscht.cz)
The enormous experimental development allows for a direct study of electron photoemission from water and solutions. New, hithertho unknown phenomena have emerged. The Intermolecular Coulomb Decay represents one example. The new phenomena can give rise to novel spectroscopies or to application in radiooncology. The proposed Thesis will focus on the exploration of these phenomena, using the methods of quantum theory of molecules and molecular simulations. For more information, see http://photox.vscht.cz/
Faculty of Chemical Engineering

Modeling of ultrafast processes in radiation chemistry

Slavíček Petr, prof. RNDr. Ph.D. ( pet...@vscht.cz)
The enormous experimental development allows for a direct study of electron photoemission from water and solutions. New, hithertho unknown phenomena have emerged. The Intermolecular Coulomb Decay represents one example. The new phenomena can give rise to novel spectroscopies or to application in radiooncology. The proposed Thesis will focus on the exploration of these phenomena, using the methods of quantum theory of molecules and molecular simulations. For more information, see http://photox.vscht.cz/
Faculty of Chemical Engineering

Modelling of nuclear quantum effects in spectroscopy

Slavíček Petr, prof. RNDr. Ph.D. ( pet...@vscht.cz)
The Thesis will focus on method development for simulations of spectral properties with a special attention paid to the nuclear quantum effects. The role of nuclear quantum effects on molecular structure and thermodynamics will be explored, too. For more information, see http://photox.vscht.cz.
Faculty of Chemical Engineering

Molecular Simulations of Atmospheric Aerosols

Slavíček Petr, prof. RNDr. Ph.D. ( pet...@vscht.cz)
Atmosphere of Earth is a unique chemical reactor. Light induced reactions play a prominent role in the intiation of many important chemical reactions. Many of the atmospheric processes also take place within heterogeneous processes, e.g. on the surface of aerosols or dust particles. The project focuses on theoretical modeling of chemical and photochemical processes in the stratosphere and in the troposhere. The whole toolbox of theoretical methods will be used within the project. For more information, see http://photox.vscht.cz/
Faculty of Chemical Engineering

Molecular Simulations of Atmospheric Aerosols

Slavíček Petr, prof. RNDr. Ph.D. ( pet...@vscht.cz)
Atmosphere of Earth is a unique chemical reactor. Light induced reactions play a prominent role in the intiation of many important chemical reactions. Many of the atmospheric processes also take place within heterogeneous processes, e.g. on the surface of aerosols or dust particles. The project focuses on theoretical modeling of chemical and photochemical processes in the stratosphere and in the troposhere. The whole toolbox of theoretical methods will be used within the project. For more information, see http://photox.vscht.cz/
Faculty of Chemical Engineering

Molecular simulations of electrode-electrolyte interface

Slavíček Petr, prof. RNDr. Ph.D. ( pet...@vscht.cz)
The thesis will focus on theoretical study of the interfaces between the electrode material and electrolytes. Extremely concentrated electrolytes will be studied as well, especially in the context of novel energy sources. The work will include techniques of quantum chemistry and statistical mechanics. For more information, see http://photox.vscht.cz/
Faculty of Chemical Engineering

Molecular simulations of electrode-electrolyte interface

Slavíček Petr, prof. RNDr. Ph.D. ( pet...@vscht.cz)
The thesis will focus on theoretical study of the interfaces between the electrode material and electrolytes. Extremely concentrated electrolytes will be studied as well, especially in the context of novel energy sources. The work will include techniques of quantum chemistry and statistical mechanics. For more information, see http://photox.vscht.cz/
Faculty of Chemical Engineering

New nanostructured carbon nanotubes-based composite membranes for selective gas separation

Friess Karel, doc. Ing. Ph.D. ( fri...@vscht.cz)
Membrane separation processes (MSP) belong to the modern technologically significant separation methods. Furthermore, MSP are less economical demanding and more eco-friendly industrial processes compared to the conventional separation techniques used in chemical, petrochemical, pharmaceutical and food industries. The most significant industrial applications of MSP for gas separation are focused on the separation of helium from natural gas, separation of hydrogen from hydrocarbons, carbon monoxide or nitrogen and also for removing carbon dioxide from biogas or organic vapours from the air. Generally, single-wall carbon nanotubes (SWCNT) and graphene oxide (GO) based membrane materials belong to the modern and dynamically growing group of materials that have many interesting properties. Especially, this work will be targeted on SWCNT-GO-based separation of hydrogen from carbon dioxide or from other gases. Our laboratory is focused on the topic of membrane separation for more than 15 years. Currently, we participate in two grant projects of the GA CR aimed at increasing the efficiency of membrane separation processes. This doctoral thesis is thematically linked to these projects. The thesis will be focused on the study of theoretical and experimental aspects of the transport of gases and their mixtures in GO and polymer-based membranes.
Development principles: 1) Literature search 2) Performing of permation and sorption experiments of H2, CO2 and others selected gases (He, Ar, O2, N2, CH4, C3H6, C3H8, C4H10, and SF6) in composite membranes 3) Evaluation and elaboration of determined experimental data and calculation of transport parameters (coefficients of permeability, diffusion and sorption) 4) modelling of gas transport 5) PhD thesis writing
Faculty of Chemical Engineering

New polymers for membrane separations of difficultly separable mixtures

Vopička Ondřej, doc. Ing. Ph.D. ( vop...@vscht.cz)
Dendisová Marcela, Ing. Ph.D. ( Mar...@vscht.cz)
Development principles: 1) Literární rešerše na téma struktura a vlastnosti polymerů používaných pro membránové separace.
2) Příprava polymerů a nano-kompozitů, optimalizace složení.
3) Charakterizace strukturních, mechanických, tepelných charakteristik polymerů a jejich interakcí s dělenými látkami.
4) Měření separačních charakteristik polymerních filmlů pro obtížně separovatelné směsi - eutektika, směsi blízkovroucích látek, izomery, azeotropy.
5) Prezentování výsledků, sepsání doktorské práce a její obhajoba.
Faculty of Chemical Engineering

Photochemical processes in astrochemistry

Slavíček Petr, prof. RNDr. Ph.D. ( pet...@vscht.cz)
The Thesis will focus on processes initiated by light in various astrochemically relevant molecules and system. In particular, the applicant will study ice particles and the role of high-energy radiation in astrochemistry. For more information, see http://photox.vscht.cz.
Faculty of Chemical Engineering

Preferential interactions of osmolytes with soft matter

Heyda Jan, RNDr. Mgr. Ph.D. ( jan...@vscht.cz)
Protein stability and association, membrane formation, solubility of chemically heterogeneous drugs and their partitioning between inner and outer cell environment are theoretically simple to describe, but in reality complex processes, which play an essential role in soft matter. These processes can be seen as results of competition of several driving forces [Dill]. More commonly, these forces compensate each other and are very finely balance at system equilibrium. Another approach to insight, and subsequent control of these processes employs the perturbation of the natural environment by the addition of cosolvents. These interactions might be net-attractive or net-repulsive, leading to enrichment or depletion of the additive in solute vicinity. However, the manifestation is different for small (osmotic properties) and large solutes (dialysis, partitioning), thus to obtain a generic view is rather challenging.
In this thesis, the candidate will research the changes in chemical potential of various solutes in the presence of osmolytes and the implications on the solute state, i.e., conformation or phase [Heyda, Chudoba]. The investigation thus cover systems form single small molecules to monomer and similar polymer, up to macromolecular complexes, which naturally require employment of whole ensemble of theoretical approaches. On the simulation side, all-atom molecular dynamics simulations will be complemented by implicit solvent coarse-grained models [Chudoba, Roux]. Monte-Carlo simulations will be used for investigation of phase equilibria employing highly coarse-grained models. Simulation data will be complemented by statistical thermodynamic framework [Smith, Smith1], with the long term aim of derivation theory-based equations of state.
Faculty of Chemical Engineering

Structure and reactions of solvated electron

Slavíček Petr, prof. RNDr. Ph.D. ( pet...@vscht.cz)
Solvated electron is an interesting redox species. Hydrated electron, i.e. the electron solvated in water, is a short living transient species (picosecond lifetime). It turns out that the solvated and presolvated electron play a major role in radiation damage of biomolecules and in atmospheric chemistry. The subject of the proposed Thesis is the interaction of high energy radiation and the research of solvated electron fomration and reactivity. For more information, see http://photox.vscht.cz/
Faculty of Chemical Engineering

Structure and reactions of solvated electron

Slavíček Petr, prof. RNDr. Ph.D. ( pet...@vscht.cz)
Solvated electron is an interesting redox species. Hydrated electron, i.e. the electron solvated in water, is a short living transient species (picosecond lifetime). It turns out that the solvated and presolvated electron play a major role in radiation damage of biomolecules and in atmospheric chemistry. The subject of the proposed Thesis is the interaction of high energy radiation and the research of solvated electron fomration and reactivity. For more information, see http://photox.vscht.cz/
Faculty of Chemical Engineering

Study of plasmonic systems using microspectroscopic and nanospectroscopic techniques

Dendisová Marcela, Ing. Ph.D. ( Mar...@vscht.cz)
Plicka Milan, Ing. ( mil...@gmail.com)
Nanostructured plasmonic materials exhibit specific optical properties allowing to enhance signal of adsorbed molecules. The surface of these nanomaterials and adsorbed layers can be studied using techniques of surface-enhanced vibrational spectroscopy and microscopic techniques. Nanoscopic near-field techniques that include scanning probe microscopic techniques allow to study in detail adsorption mechanisms from nanometers level to single molecule level.
Development principles: 1) Vypracujte literární rešerši týkající se přípravy a charakterizace plasmonických nanostrukturovaných objektů
2) Seznamte se s přípravou různorodých (Ag, Au, Cu) plasmonických substrátů a charakterizujte je pomocí spektroskopických, mikroskopických a nanoskopických technik.
3) Studujte interakci plasmonického povrchu s vybranými látkami mikrospektroskopickými (SERS, SEIRA) a nanospektroskopickými (TERS, SNIM) metodami
4) Získaná data přehledně zpracujte do disertační práce
Faculty of Chemical Engineering

Theoretical investigation of electron transfer processes in bio-organometallic complexes

Heyda Jan, RNDr. Mgr. Ph.D. ( jan...@vscht.cz)
Záliš Stanislav, Ing. CSc. ( z...@jh-inst.cas.cz)
Electron transfer processes play a central role in number of signalling and catalytic processes, which are vital for human life as well as for utilization in bio-inspired nanotechnology. Their theoretical investigation presents a challenging task, as it implicitly involves multiple electronic states and spam over several spatial- and temporal scales (femtoseconds to subnanoseconds). In this thesis, the candidate will employ state of the art ab-initio TD-DFT calculations in explicit solvent QM/MM setups within GPU-accelerated TERACHEM quantum calculation package to study the relaxation and time propagation of the system. At the initial laser irradiation, or near state-crossing geometries the adiabatic approximation breaks down. In order to gain an insight in these non-adiabatic events, SHARC quantum chemical package will be employed. Research stays in the group of prof. Gonzales (University of Vienna), developers of the SHARC software, are assumed. Theoretical results will be complemented by unique time-resolved spectroscopic data (prof. Vlček). Computational resources at local highly accelerated GPU-cluster and at national supercomputer infrastructure (IT4I) will be demanded and used.
Faculty of Chemical Engineering

Thermodynamic non-ideality in membrane separations

Vopička Ondřej, doc. Ing. Ph.D. ( vop...@vscht.cz)
Vrbka Pavel, Dr. Ing. ( vrb...@vscht.cz)
The topic of the doctoral thesis is to study the key principles influencing membrane separations of liquids.
Development principles: 1) Literární rešerše na téma popisu přenosu hmoty v membránových separacích s důrazem na jeho souvislost s termodynamiku kapalných fází.
2) Vývoj a aplikace prediktivních a korelativních modelů pro popis termodynamické neideality kapalných směsí.
3) Měření charakteristik membránových separací (tok, selektivita,...) pro relevantní membrány a systémy.
4) Měření termodynamické neideality kapalných směsí tam, kde chybí literární data nebo selhávají predikce.
5) Prezentování výsledků, sepsání doktorské práce a její obhajoba.
Faculty of Chemical Engineering

Determination of vapour pressures of environmentally important high-boiling compounds

Růžička Květoslav, prof. Ing. CSc. ( ruz...@vscht.cz)
Štejfa Vojtěch, Ing. Ph.D. ( STE...@vscht.cz)
The vapor pressure is one of the most frequently measured thermodynamic properties for pure organic compounds. Measurements are relatively easy for low boiling compound (e.g. components of gasoline) and precise data can be found in handbooks and databases. On the other hand, measurements of high boiling compounds such as polyaromatic hydrocarbons or phthalates represents challenging task and existing data are scarce and associated with high uncertainty, which prevents reliable modelling of fate of these chemicals in the environment. Non-commercial apparatuses assembled in our laboratory enable measurement in subpascal pressure region; methodology of thermodynamically controlled extrapolation developed by us enables reliable vapor pressure determination in sub-millipascal pressure region. The work will focus on determination of vapor pressures for a group of polyaromatic hydrocarbons listed in the USA EPA Priority List of Pollutants, as a part of our cooperation with several European laboratories.
Development principles: 1) seznamte se s problematikou experimentálního stanovení tlaku nasycených par statickou metodou, Knudsenovou metodou a nepřímou chromatografickou metodou.
2) seznamte se s problematikou termodynamicky řízené extrapolace tlaků nasycených par a sublimačních tlaků směrem k nižším teplotám
3) proveďte experimentální měření tlaku nasycených par a tepelných kapacit kondenzovaných fází pro vybrané sloučeniny (polyaromatické uhlovodíky, ftaláty a jejich ekologické alternativy,...)
4) proveďte výpočet tepelných kapacit vybraných sloučenin zvolenými ab initio metodami.
5) proveďte simultánní korelaci tlaků nasycených par a příslušných termálních veličin (tj. termodynamickou extrapolaci směrem k nižším teplotám)
6) sepište disertační práci.
Department of Physical Chemistry
Updated: 11.12.2019 11:36, Author: Jan Kříž

UCT Prague
Technická 5
166 28 Prague 6 – Dejvice
IČO: 60461373
VAT: CZ60461373

Czech Post certified digital mail code: sp4j9ch

Copyright: UCT Prague 2017
Information provided by the Department of International Relations and the Department of R&D; technical support by the computing centre.
switch to full version