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Molecular chemical physics and sensorics (Czech language)

Molecular chemical physics and sensorics (Czech language)

Doktorský programme, Faculty of Chemical Engineering
CHYBI CHARAKTERISTIKA PROGRAMU

Cílem studia doktorského studijního programu Molekulární chemická fyzika a senzorika je příprava vysoce kvalifikovaných odborníků v interdisciplinárních oblastech molekulární chemické fyziky a senzoriky zahrnujících jak teoretickou, tak i experimentální práci. Stěžejní oblasti studia tohoto programu souvisí se znalostí kvantové fyziky a kvantové chemie, optiky, elektroniky, vakuové fyziky, spektroskopie, modelování molekul a molekulárních procesů a teoretických i experimentálních metod studia nanostruktur. V rámci tohoto studia budou doktorandi připravováni jednak na samostatnou vědecko-výzkumnou práci v interdisciplinární oblasti molekulární chemické fyziky a senzoriky i v oborech příbuzných (měřicí technika, mikro- a nano-skopie a mikrospektroskopie, chemie a fyzika fázových rozhraní, nanotechnologie atp.), jednak budou připraveni na práci na pracovištích s laboratorním zaměřením, kde budou schopni vykonávat funkce vedoucích pracovníků na různých úrovních jak ve státní správě, tak v soukromém sektoru. Doktorský studijní program si klade za cíl prohloubit a rozšířit znalosti studentů tak, aby dovedli kombinovat experimentální práci s výpočetními modely a zvládli analýzu rozsáhlých multivariátních datových souborů s cílem kvalifikovaně vyhodnotit informace a formulovat odpovídající závěry. Dalším cílem je kompetentní využití aktuální přístrojové i výpočetní techniky v dané oblasti, porozumění principům technik a schopnost účelně rozvíjet experimentální i teoretické metody této interdisciplinární oblasti.

Careers

Absolvent doktorského studijního programu Molekulární chemická fyzika a senzorika bude mít hluboké teoretické znalosti resp. široké experimentální zkušenosti z chemicko-fyzikálních disciplín (kvantová teorie, optika, optoelektronika, spektroskopie, výpočetní chemie a modelování molekulárních a nadmolekulárních dějů apod.). Absolvent bude připraven k tvůrčí práci v mezioborových týmech zabývajících se molekulární chemickou fyzikou, senzorikou, spektroskopií, výpočetní chemií a výzkumem nanostruktur, tj. bude schopen kvalifikovaně komunikovat s odborníky v oblasti měřicí a řídicí techniky, fyzikální a analytické chemie, počítačového vyhodnocování dat či materiálového výzkumu. Absolvent doktorského studia bude mít dostatečné jazykové znalosti, aby mohl pracovat se zahraniční literaturou (především v angličtině), aby mohl psát odborné články v anglickém i českém jazyce a byl schopen efektivně komunikovat se zahraničními odborníky. Absolvent bude mít z průběhu studia bohaté zkušenosti se sdělováním odborných poznatků formou psaných/elektronických textů především v anglickém jazyce, dále pak formou ústních a plakátových sdělení.

Programme Details

Language of instruction Český
Standard length of study 4 years
Form of study Prezenční + kombinovaná
Guarantor of study programme prof. Dr. RNDr. Pavel Matějka
Programme Code D403
Place of study Praha
Capacity 25 students
Number of available PhD theses 29

List of available PhD theses

Ab initio photodynamics in condensed phase: Method development and applications

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

Annotation

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/

Advanced Process Control Focused on Nonlinear and Multivariable Systems

Department: Department of Computing and Control Engineering, Faculty of Chemical Engineering
Theses supervisor: doc. Ing. Jan Mareš, Ph.D.

Annotation

Thesis is devoted to the design of new methodology of data processing and control algorithms development for multivariable and nonlinear systems. The work assumes (i) the study of advanced methods of signal analysis, identification, process control algorithms (ii) the proposal of specific control algorithms, (iii) implementation and verification on the real technological system.

Advanced methods of monitoring, modeling and control of bioprocesses

Department: Department of Computing and Control Engineering, Faculty of Chemical Engineering
Theses supervisor: doc. Ing. Jan Mareš, Ph.D.

Annotation

The quality of process control of biotechnological production processes used in the pharmacy and food industry is often constrained by the limited possibilities of analysis of key process parameters (e.g. cell concentration, growth rate, production rate, etc.). Thesis is devoted to the design of new methodology of data processing and control algorithms development. The work assumes (i) the study of advanced methods of signal analysis, identification, process control algorithms, (ii) the proposal of specific control algorithms.

Applications of the corona discharge microbicidal effects

Department: Department of Physics and Measurement, Faculty of Chemical Engineering

Annotation

Non-thermal plasma seems to be a possible alternative to the common disinfection and sterilization methods. Scope of this work are the corona discharges and their possible practical applications for the decontamination of surfaces and liquids and as a therapeutic method in medicine. Moreover, this work covers also the investigation of microbicidal effects of corona discharges to the bacteria, bacterial spores, yeast, fungi and other microorganisms.

Automated study of photochemical mechanisms

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

Annotation

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.

Black Metals Structures and their Optimization for Applications in Sensor Systems, Optics and Optoelectronics

Department: Department of Physics and Measurement, Faculty of Chemical Engineering
Theses supervisor: Ing. Michal Novotný, Ph.D.

Annotation

The topic of the thesis is the research of structures based on black metals for applications in sensors, optics and optoelectronics. PVD techniques (vacuum evaporation, magnetron sputtering, pulsed laser deposition) are intended for fabrication of black metal layers. Appropriate metals will be selected with respect to the application, eg Au, Al, Ag, Pd,... In the preparation of black metal layers, the effect of deposition conditions and the possibilities of their control will be studied in order to achieve the desired properties. Impaired layer parameters include, in particular, thickness, roughness, micro and nanostructure, which significantly affect surface / volume ratio, plasmon behaviour, and consequently optical and electrical properties. The optical properties will be studied by spectrophotometry using the integration sphere, FTIR and spectral ellipsometry (UV-IR). Electrical properties will be characterized by conductivity measurements, Hall measurements and impedance spectroscopy. For application in the sensors, suggested utilization is in quartz crystal resonators with sensitive layers containing black metals decorated with organic receptors (phthalocyanines and porphyrins). These sensors will be used to detect gas analytes containing nitrogen in the molecule, including the explosive taggants. The values of their mechanical parameters (the shear modulus of elasticity and acoustic impedance) are close to the values for quartz - in synergy with a small amount of organic substances that fulfil the role of receptor specific for the analyte. This approach reduces the detection limit and improves on the selectivity of the quartz crystal resonator while maintaining a high value of the quality factor. For application in optics and optoelectronics, the aim is to ensure maximum absorption of electromagnetic radiation within a given wavelength range where diffuse reflectivity does not exceed 5%. It is assumed that structures will be used as absorbers for detectors, solar panels and displays. Modification of the properties of black metal structures by interaction with intense laser radiation will be also studied. The work will be realized together with the Inst. of Physics of the Czech Academy of Sciences.

Chemiresistors based on nanostructured oxides: detection of gaseous analytes with various characteristic groups

Department: Department of Physics and Measurement, Faculty of Chemical Engineering
Theses supervisor: prof. Ing. Dr. Martin Vrňata

Annotation

Although the first functional chemiresistors with oxidic sensitive layers were constructed in 1960's and since 1990's they are commercially produced in large series, their research and development is far from being completed. While the chemical composition of the sensitive layers has been more or less optimized, the boom of nanotechnologies in recent years brings new challenges how to improve chemiresistors by tuning morphology of their sensitive layers. The highest impact has the fact that the geometric dimensions of the oxidic nanostructures are comparable with Debye length of given material. Such circumstance enables us to approach the concept of "molecular switch", when just one molecule of the analyte switches on/off the conducting channel in the sensitive layer. This thesis will be focused on synthesis of oxidic nanostructures (preferably by hydrothermal methods) and on measurement of their response to certain "model analytes" (oxidizing gas, reducing gas, Lewis acid or base, variable molecular dipole-moment). The analytes will be selected according to such criteria, so that the obtained results can be generalized.

Computational electrochemistry: Developement of new methods and applications

Department: Department of Physical Chemistry, Faculty of Chemical Engineering

Annotation

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/

Computer modelling of non-thermal plasma and electrical discharges

Department: Department of Physics and Measurement, Faculty of Chemical Engineering

Annotation

Scope of this work is the computer modelling of non-thermal plasma in electrical discharges. It may help to clarify the plasma-chemical reactions in discharges and the spatial distribution of generated particles. Work deals with the issue of plasma physics, computer modelling, possible method for the modelling of selected problem and comparison with the experiment. It is also possible to combine this work with the investigation of bactericidal effects of plasma or the interaction with organic structures.

Design of high performance flexible supercapacitors based on cellulose nanofibrils and conductive polymers

Department: Department of Chemical Engineering, Faculty of Chemical Engineering

Annotation

The present project aims at designing of novel, flexible and lightweight electrodes based on sustainable materials. Electrodes will be then used for development of high performance supercapacitors with tailored structure and high capacitance. Herein, the emerging bio-sourced cellulose nanofibrils (CNF) will be employed as a matrix to prepare supercapacitor electrodes with electrically conducting polymers (ECP) and graphene derivatives using bottom-up approaches. CNF will act as a mechanical skeleton capable of high deformation and as a useful template for tailoring functionalities and preparing porous networks in form of films. New approaches of polymer/nanofiller compatibilization will be investigated to combine together different materials and different properties into free-standing CNF-ECP based electrode films with optimal morphology and properties. The electrodes exhibiting the best capacitances, flexibility and thermal stability will be used in fabrication and testing of supercapacitor devices.

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

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering

Development of robot for preparation of personalised medicine

Department: Department of Computing and Control Engineering, Faculty of Chemical Engineering
Theses supervisor: doc. Ing. Jan Mareš, Ph.D.

Annotation

Preparation of personalized medicine is an attractive field where modern methods of measurement, control and statistical analysis are fundamental. The goal of the dissertation is to develop specific technology for the preparation of personalized medicines using impregnation of porous placebo tablets with a solution of a drug. The aim of the work is to construct an automated impregnation robot capable of complete preparation of personalized medicines: a) impregnation, b) drying, c) quality control.

Disinfection effects of non-thermal plasma for application in medicine

Department: Department of Physics and Measurement, Faculty of Chemical Engineering

Annotation

Plasma medicine is a new and progressive topic of scientific research. Non-thermal plasma seems to be a possible alternative to the common disinfection and sterilization methods. Scope of this work are the corona discharges and their perspectives for the wound healing, paliative therapy in oncology or the infection treatment in dermatology and podiatry. Moreover, this work covers also the investigation of microbicidal effects of corona discharges to the bacteria, bacterial spores, yeast, fungi and other microorganisms.

Interfacial energy of crystals by molecular dynamics

Department: Department of Physical Chemistry, Faculty of Chemical Engineering
Theses supervisor: prof. RNDr. Jiří Kolafa, CSc.

Annotation

The aim is to elaborate the methodology of calculation of the interfacial energy in classical molecular dynamics simulations (by the "cleaving" method) and to determine the interfacial energy of models of ice and NaCl in solution. In addition, to se the results to determine the equilibrium crystal shape by the Wulff construction and optionally compare to a direct simulation.

Machine Learning in Computational Spectroscopy

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

Annotation

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

Modeling of ultrafast processes in radiation chemistry

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

Annotation

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/

Modelling of nuclear quantum effects in spectroscopy

Department: Department of Physical Chemistry, Faculty of Chemical Engineering

Annotation

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.

Molecular Simulations of Atmospheric Aerosols

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

Annotation

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/

Molecular simulations of electrode-electrolyte interface

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

Annotation

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/

Nanostructured semiconductors for chemical sensors

Department: Department of Physics and Measurement, Faculty of Chemical Engineering
Theses supervisor: Ing. Jan Vlček, Ph.D.

Annotation

Nanostructuring is a prospective approach in the research and design of active parts for chemical sensors during the last years. Nano-morphology offers enhanced properties of the resulting sensors, particularly selectivity and sensitivity, in contrast with unstructured materials. The aim of this work is a systematic research of relations between morphology of semiconducting materials and their detection abilities in chemical gas sensors. Nanostructured semiconductors will be synthetized mainly by CVD methods (Chemical Vapour Deposition). Electrotransport properties, chemical composition and other parameters will be also studied besides the morphology

On the influence of thermodynamic non-ideality on membrane separations

Department: Department of Physical Chemistry, Faculty of Chemical Engineering

Annotation

The topic of the doctoral thesis is to study the key principles influencing membrane separations of liquids.

Percolation oxidic structures based on heterojunctions: application in sensing of toxic gases

Department: Department of Physics and Measurement, Faculty of Chemical Engineering
Theses supervisor: prof. Ing. Dr. Martin Vrňata

Annotation

During recent years there is a remarkable progress in the development of oxidic gas-sensing structures. In the terms of electric properties - instead of "conventional" homogeneous resistors based on one oxidic phase, more frequently the heterojunctions are utilized, that are formed by grains of two different oxides with different bandgaps. Thus the sensitive layer of resulting sensor has a character of two- or three- dimensional percolation structure. To ensure the proper functionality of such a structure, two critical requirements have to be fulfilled: a) total separation of both oxidic phases; b) grain dimensions in the order of units of microns. On interaction of detected gas with the above described heterostructure, the energy-barrier height on heterojunction is modified and, simultaneously, dramatic modulation of conductivity of both phases occurs. As a result, the "integral" value of electric resistance of such a sensor is changed by several orders of magnitude. This thesis is focused on: (i) preparation of oxidic heterostructures by thermal oxidation method; (ii) characterization of gas-sensing properties of these sensors.

Photochemical processes in astrochemistry

Department: Department of Physical Chemistry, Faculty of Chemical Engineering

Annotation

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.

Preparation and characterization of silicon nanoparticles using non-thermal plasma technique

Department: Department of Physics and Measurement, Faculty of Chemical Engineering

Annotation

Since the observation of efficient room-temperature photoluminescence (PL) of silicon nanocrystals (Si-NCs) these nanostructures have attracted significant attention. Much effort has been made to develop optimal preparation techniques and post preparation treatments of Si-NCs that would provide sufficient amounts of Si-NCs bearing properties specifically designed for a particular application (solar cells, light generation, bioimaging, biology and medicine etc.). One of the most promising preparation/termination techniques of Si-NCs proved to be the application of non-thermal plasma (NTP, radio frequency or dielectric-barrier discharge). In contrast to other techniques, the application of non-thermal plasma is capable of synthesising orderly higher amounts of Si-NCs (about 1mg/min) lacking of chemical artefacts. Student will optimize the preparation of Si-NCs by non-thermal plasma. Student will be opimiting mainly composition and flow of working and carring gas, plasma source power and studing the influence of ambient conditions on SI-NCs properties. Properties of NCs will be characterized mainly by time integrated and resolved photoluminescence spectroscopy and EDS.

Structure and reactions of solvated electron

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

Annotation

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/

Study of building blocks suitable for preparation of functional receptor materials for sensorics

Department: Department of Physical Chemistry, Faculty of Chemical Engineering
Theses supervisor: prof. Dr. RNDr. Pavel Matějka

Annotation

This project will focus primarily on the development of new anion receptors and their building blocks. The study will include both the synthetic part and the investigation of properties using multiple advanced techniques, such as NMR, optical molecular spectroscopy, molecular electrochemistry and calorimetry. A thorough investigation of the properties of the individual substances will provide new data to understand not only the patterns of behaviour of these building blocks in the presence of anions but also to predict the complexation behaviour of the applicable receptors.

Surface enhanced fluorescence as a tool for nanotransporter localization in a cell

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering
Also available in programmes: Chemistry (Czech language), Chemistry
Theses supervisor: doc. Ing. Kamil Záruba, Ph.D.

Annotation

The project will deal with the development of fluorescence analysis methods for reliable detection of the localization of drug nanocarrires in a living cell. Although fluorescence methods show favorable detection limits in many cases, many organic fluorescent substances exhibit toxicity even at very low concentrations. Current methods of fluorescence microscopy make it possible to monitor the localization of practically individual nanoparticles that have penetrated the cell membrane into the cell. Surface-enhanced fluorescence that occurs near metallic nanoparticles may allow the detection of fluorescent substances at such low concentrations that allow the application of completely non-toxic (low) doses of the preparations to study the chemical behavior of living cells in the presence of these transporters.

The study of improvement of non-thermal discharges and their applicability for decontamination purposes

Department: Department of Physics and Measurement, Faculty of Chemical Engineering

Annotation

The aim of the work is to improve existing non-thermal electrical discharges and to analyze their decontamination properties. The term improvement means to increase the discharge current and power possibly to achieve qualitative change in the discharge regime without an undesirable phenomena such as the transition into the arc or spark discharge, the excessive release of heat in the discharge area etc. In general the improvement of discharges can be made in several ways, e.g. including of suitable component in to the electrical circuit of the discharge, changing of the electrode geometry, changing of the character of supply voltage or influencing of the created plasma between the discharge electrodes. The last case comprises additional supplying of flowing gas in to the area between electrodes, influencing of the plasma by electromagnetic field, ultrasound waves etc. Consecutively improved electrical discharge will be analyzed for surface or liquid decontamination purposes. There will be found out decontamination efficiency (percentage decrease of bacteria after discharge exposition) and energy yield of decontamination (the ratio of quantity of deactivated bacteria and the energy delivered into the process).

Transport of charge carriers in nanostructured and nanocomposite materials

Department: Department of Physics and Measurement, Faculty of Chemical Engineering
Theses supervisor: Ing. Přemysl Fitl, Ph.D.

Annotation

The topic of the thesis is theoretical and practical study of charge transfer mechanisms in nano-structured and nano-composite materials prepared in the form of thin films, coatings and aerogels. The aim of the thesis is to design models describing the charge transfer in real materials used for chemical sensors. The properties of the nanostructured samples will be measured in the Quantum Design - PPMS system, depending on the temperature and intensity of the magnetic field. The work involves (i) modeling and simulating the transport of charge carriers using the finite element method, (ii) designing and implementing software for managing, collecting and processing data obtained from PPMS system; (iii) seeking an analytical model describing the real (measured) properties of the samples depending on their nanostructure.


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