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Chemistry

Chemistry

Doctoral programme, Faculty of Chemical Engineering
CHYBI CHARAKTERISTIKA PROGRAMU

The aim of the doctoral study programme Chemistry is to educate highly qualified specialists with theoretical knowledge and practical skills in analytical and physical chemistry. Graduates of this programme will be prepared for independent research career at academic institutions, universities or in practice in the field of drug analytical chemistry, forensic analytical chemistry, quality assurance and quality control in analytical chemistry, analytical data management, technical physical chemistry, thermodynamics, quantum chemistry, chemical physics, membrane engineering, etc.

Careers

A graduate of the programme will have theoretically and practically mastered experimental techniques and instrumentations of analytical and physical chemistry corresponding to his/her specialization and qualified knowledge of principles and possibilities of its use. Furthermore, the mastered methodology of interdisciplinary scientific work, modern laboratory and computational techniques, advanced methods of applied mathematics and statistics together with language- and soft-skills will ensure to the graduate the appropriate personnel growth, increased society prestige and better position on the labour market.

Programme Details

Language of instruction English
Standard length of study 4 years
Form of study Full time + Combined
Guarantor of study programme doc. Ing. Vladimír Setnička, Ph.D.
Programme Code AD402
Place of study Prague
Capacity 25 students
Number of available PhD theses 12

List of available PhD theses

Development of Lanthanide Luminescent Complexes for Raman Spectroscopy and Imaging

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering
Also available in programme: Chemistry (Czech language)
Theses supervisor: prof. RNDr. Petr Bouř, CSc.

Annotation

Lanthanide luminescent complexes seem to be very suitable for imaging of living cells by the Raman microscopy. For example, they are more stable and spectra are more specific than for organic dyes. We will further improve their functionality so they will bind to specific biomolecules or cellular structures. Spectroscopic properties, such as fluorescent quantum yield, will be optimized as well. The work will include organic synthesis, characterization of the spectroscopic response, e.g., upon interaction with proteins and nucleic acids, and polarization measurements with left- and right-circularly polarized light.

Development of computer interpretation of nuclear magnetic resonance spectra for molecular structure elucidation.

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering
Also available in programme: Chemistry (Czech language)

Annotation

Determination of molecular structure by means of computer programs, especially from NMR spectra, nowadays surpasses man not only in speed but also in accuracy. However, the interpretation of experimental spectra remains an unresolved part of molecular structure determination. The aim of this work is to process 1D and 2D NMR spectra using own algorithms that enable automated determination of molecular structure of studied compounds.

Development of high pressure Raman and Raman optical activity spetroscopy

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering
Also available in programme: Chemistry (Czech language)
Theses supervisor: prof. RNDr. Petr Bouř, CSc.

Annotation

Vibrational spectra at high pressures, such as of biologically relevant molecules, provides insight into molecular structure and interactions. We will measure Raman spectra of model systems in the diamond pressure cell and interpret the spectra based on molecular dynamics simulations. We will also try to further develop the technique so that new information can be obtained using differential scattering of left and right circularly polarized light (Raman optical activity).

Hygroscopicity of aerosol particles

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering
Also available in programme: Chemistry (Czech language)
Theses supervisor: Ing. Vladimír Ždímal, Dr.

Annotation

Hygroscopicity of aerosol particles is their ability to bind air humidity. This changes their shape, size and phase behavior. Hygroscopicity affects the ability of particles to become cloud condensation nuclei, their optical properties, global climate change, and human health. The aim of the project is to study hygroscopicity of aerosol particles in the laboratory and in the atmosphere. In the laboratory, aerosol particles composed of substances commonly found in atmospheric aerosols will be generated and their hygroscopicity studied using HTDMA spectrometer. At the National Atmospheric Observatory Kosetice, atmospheric aerosol will be sampled using spectrometers HTDMA, SMPS, APS and AMS. Moreover, samples on filters and impactors will be analyzed in the laboratory. Experimental results will be compared with model predictions.

Laser and heat-induced redox processes for deposition of novel structures for solar-light photocatalysis

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering
Also available in programme: Chemistry (Czech language)
Theses supervisor: RNDr. Radek Fajgar, CSc.

Annotation

There is great ongoing interest in semiconductors including TiO2-based materials due to their potential in solar energy-to-electric conversion (solar cells) and solar energy-to-chemical energy conversion (water splitting and photo-catalyzed degradation of pollutants in atmosphere and water). Much recent attention to improve these materials for efficient solar-light catalysis is documented in the literature. In this project we propose a novel approach to these materials based on redox paths between metal oxides, which are induced by laser excitation and conventional heat treatment. Highly non-equilibrium deposition conditions due to laser excitation are expected to affect the electronic structure and reactivity of potential reactants to form products not observed under ambient conditions.

Natural Fibre Reinforced Thermoplactics for Structural Applications

Department: Department of Computing and Control Engineering, Faculty of Chemical Engineering

Annotation

The recent increase in use of woven fibre composites is a direct outcome of technical advances in materials development and manufacturing technologies. This class of composites is of intense interest for applications in operational structures, where durability and damage tolerance are first-rank considerations; thus, understanding damage is of key importance for applications where the ability to maintain structural health during operational life andthusincreasing overall reliability are top priorities. In spite of this, the study of their mechanical properties, in particular the damage resistance of these materials, is still in its infancy, and one of the main sourcesof conservatism in their use is uncertainty regarding damage characterization and failure initiation. Existing work on short (unwoven) vegetal-fibre composites shows that incorporation of vegetal fibres shows great promise. This study will focus on fabrication and failure characterization vianNon-DdestructiveEevaluation (NDE) of an emerging class of laminated composite materials, viz. those based on a thermoplastic matrix reinforced with woven vegetable-based fibre fabric layers. A particular focus will be given to flax fibre fabrics included in a thermoplastic acrylic matrix byvVacuum-aAssistedrResiniInfusion (VARI). Such composites have the following advantages: i) the use of bio-based and biodegradable fibres as replacement for conventional synthetic fibres, ii) the use of a recyclable matrix by crushing/reshaping or depolymerisation, iii) therRoom-tTemperature (RT) manufacturing process that may limit thermal degradation of the flax fibre (including its physicochemical treatment) despite the inherent heat release induced by the matrix polymerization. To reach optimal mechanical properties in terms of stress transfer from matrix to fibre, good fibre-matrix interface compatibilization and adhesion will be required. Once composite manufacturing is optimized, a manufacturability of these materials and their failure during their life cycle will be performed.

Preparation of nanostructured materials for C2-C3 hydrocarbon generation from CO2 in electrochemistry

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering
Also available in programme: Chemistry (Czech language)
Theses supervisor: RNDr. Vladislav Dřínek, CSc.

Annotation

Reduction of waste gaseous products in industry anticipates a capture or other form of CO2 decrease. Simultaneously, a burst production of electrical energy from wind farms and/or photovoltaics parks enables an (electrochemical) generation of simple hydrocarbons from a waste CO2. Therefore, it is advisable to search for novel electrode materials for effective electrochemical reactions. The materials will be based on selected metal silicides and germanides prepared in nanostructured form. The doctoral student will synthetize the materials using laser chemistry and CVD and study by means of analytical techniques available in laboratory.

Preparation of solid surfaces with a molecular receptor covalently anchored, and studies of their usability in sensors construction.

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering
Also available in programme: Chemistry (Czech language)

Annotation

The aim of this work is to modify the chemical structure of molecular receptors functional in solution so that they can be covalently attached to a solid surface or prepare a polymer. Study the functionality and usability of such materials for sensor construction.

Spectroscopic analysis of biologically active compounds in the solid state

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering
Also available in programme: Chemistry (Czech language)
Theses supervisor: prof. RNDr. Petr Bouř, CSc.

Annotation

Drugs, food components or other biologically active substances often need to be analyzed in the solid state. We will concentrate on the detection of model systems using infrared and Raman spectroscopic methods. These methods are relatively easy to use, but may have sensitivity limits, require special sample preparations and the interpretation of the spectra can be difficult. In the project, we will try to complete unpolarized measurements by vibrational optical activity and develop computational and simulation tools for prediction and interpretation of the spectra.

Structure of carbohydrates investigated by NMR spectroscopy and molecular modeling

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering
Also available in programme: Chemistry (Czech language)
Theses supervisor: Ing. Radek Pohl, Ph.D.

Annotation

Carbohydrates are the most abundant biomolecules with enormous structural diversity. They are present in the Nature in the form of mono-, di-, oligo- or polysaccharides but also as a part of glycoconjugates such as glycoproteins, peptidoglycans or glycolipids. Consequently, this structural variety makes carbohydrates the least exploited among biomolecules. In addition to the structural diversity, originating from multi-linkage and branching of monosaccharides, carbohydrates are usually flexible molecules that can exist in various conformations. All this makes structural studies of carbohydrates difficult and challenging.
NMR spectroscopy is, among other experimental techniques, the most exploited method in determination of carbohydrate structure. The advantage of NMR is the possibility to study molecules of interest in both solution and solid state and at the same time correlate multiple parameters (chemical shift, coupling constants, NOE, relaxation times) with the structure. On the other hand, NMR spectra of carbohydrates are complex due to significant signal overlap and averaging of NMR parameters in solution experiments. Many NMR parameters respond sensitively to changes in structure, which is however not directly deducible from NMR spectra. Therefore, a combination of experimental NMR with molecular modeling techniques is frequently used in carbohydrate structure determination.
The aim of the PhD project is studying of carbohydrate structures by NMR spectroscopy and explore various NMR techniques in combination with molecular modelling that can be used in order to fulfil this task. Particular emphasis will be given to the sensitivity of NMR parameters to conformational changes and to the influence of the environment on carbohydrate structure. The studied compounds will be synthesized in a collaborating laboratory of Dr. Kamil Parkan at UCT Prague.

Study of conformation and solvation envelops of bioactive compounds in solution via NMR

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering
Also available in programme: Chemistry (Czech language)

Annotation

The work deals with conformations and solvation envelopes of biologically important substances (drugs) using NMR. The aim is to develop experimental methods to obtain detailed information about the conformers of substances in solution, and their interaction with solvent molecules or solutes. The aim is to correlate the information obtained with the structure of substances in the crystals, physicochemical properties and biological activity.

Study on transformations of organic aerosols

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering
Also available in programme: Chemistry (Czech language)
Theses supervisor: Ing. Vladimír Ždímal, Dr.

Annotation

Secondary organic aerosols (SOA) as important components of atmospheric aerosols influence Earth’s climate, human health and life expectancy. They are produced by atmospheric photooxidations of anthropogenic and biogenic volatile organic compounds (BVOCs) via gas-to-particle conversion. Terpenes and isoprenes belong to the most abundant chemical species detected in BVOC emissions. They can be oxidized to form semi- and low-volatile carbonyls, acids, and other products, transitioning between gas and particulate phase. To correctly describe these transformations by mathematical models, knowledge of thermodynamic and transport properties of these compounds is needed. The doctoral student will study these phenomena using advanced aerosol instrumentation including on-line chemical and physical characterization of particles by mass spectrometry.


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