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Molecular chemical physics and sensorics (Czech language)

Molecular chemical physics and sensorics (Czech language)

Doctoral 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 Czech
Standard length of study 4 years
Form of study Full time + Combined
Guarantor of study programme prof. Dr. RNDr. Pavel Matějka
Programme Code D403
Place of study Praha
Capacity 25 students
Number of available PhD theses 31

List of available PhD theses

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

Department: Department of Physical Chemistry, Faculty of Chemical Engineering
Also available in programme: Molecular chemical physics and sensorics
Theses supervisor: Ing. Ctirad Červinka, Ph. D.

Application of non-thermal plasma in agriculture

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

Annotation

The application of non-thermal plasma in agriculture, especially for the treatment of seeds and young plants, is a new and developing area of scientific research. Plasma has beneficial effects on plant germination, their initial growth as well as the overall yield of production. The work is focused mainly on corona discharges and their perspective for breaking the dormancy of seeds of selected plants and the study of influencing their germination and growth. There is a place also for the study of the effect of the bactericidal agent of plasma on various types of bacteria, their spores, yeasts, fungi and other microorganisms found on the surface of seeds or other plant products.

Applications of the non-thermal plasma 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.

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

Department: Department of Physical Chemistry, Faculty of Chemical Engineering
Also available in programme: Molecular chemical physics and sensorics
Theses supervisor: Ing. Ctirad Červinka, Ph. D.

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

Department: Department of Physical Chemistry, Faculty of Chemical Engineering
Also available in programme: Molecular chemical physics and sensorics
Theses supervisor: Ing. Ctirad Červinka, Ph. D.

Biosensors methods for environmental monitoring and food safety

Department: Department of Physical Chemistry, Faculty of Chemical Engineering

Annotation

Nowadays, industrial activity produces vast amounts of harmful chemicals that can pollute the environment and contaminate food, posing a serious challenge to public health. The development of analytical methods for rapid and sensitive detection and quantification of harmful chemicals is an important and timely research topic. The dissertation will focus on the development of biosensors for rapid and sensitive detection of selected low molecular weight analytes, which present risk to water and food quality. Mainly, the work will focus on optical biosensors based on surface plasmon resonance (SPR) and potentially also on their combination with electrochemical methods for more complex sample analysis. In particular, the work will include the development of functional layers for affinity capture of selected analytes and the development of detection assays and methodologies enabling rapid and sensitive detection of analytes in complex matrices. The developed biosensing approaches will be evaluated in model experiments and the results will be compared with those obtained using conventional analytical methods.

Black metals as active layers of chemiresistors

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

Annotation

Metals of highly porous surface are called black metals (BM). Their chemical (oxidizability), mechanical (low density), electrical (higher resistivity) and optical (low reflectivity) properties originate from a unique combination of nanostructural and microstructural features of metalic materials. Regarding the applicability of BMs in chemiresistors, following properties are beneficial: (i) there is a large portion of surface atoms, which promotes interaction of BMs with gaseous species; (ii) the surface of BMs exhibits catalytic activity - it enables decomposition of larger analyte molecules into easily detectable reactive fragments; (iii) the surface of BMs is easily oxidizable to form core-shell metal-metal oxide structures with Schottky junction; (iv) the active layers based on BMs provide possibility to measure the response with high-frequency ac-signal leading to the so-called skin-effect, which is an effective tool to investigate only "surface" detection and compare the results with "volume" detection obtained with dc-signal.

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/

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

Department: Department of Computing and Control Engineering, Faculty of Chemical Engineering
Also available in programme: Molecular chemical physics and sensorics

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 nanofillers (e.g. carbon nanomaterials). 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.

Elaboration of environmentally benign composites for shielding of electromagnetic interference

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

Annotation

The project deals with design of environmentally benign composites in form of flexible free-standing films for electromagnetic interference (EMI) shielding application. The composites will be prepared from bio-sourced cellulose fillers and efficient receptors of EMI (e.g. supramolecular conducting polymers, carbon nanotubes, graphene, etc.) Novel approaches of matrix/receptor compatibilization will be designed. In addtion, fundamental aspects governing the behavior of the composites will be studied to understand the interactions occurring between the phases of the composites and the structure-properties relationships. Thorough experiments in the DC and AC electrical field on the composites and their components will be performed to reveal patterns driving the resulting shielding efficiency. Finally, the synergetic effect of both receptors leading to the controllable EMI shielding efficiency by absorption or reflection will be studied.

Electrochemistry of van Hove singularities in two-dimensional crystals

Department: Department of Physical Chemistry, Faculty of Chemical Engineering
Theses supervisor: Mgr. Otakar Frank, Ph.D.

Annotation

The PhD candidate will develop the methodology required to investigate the discontinuities in the density of electronic states (so-called van Hove singularities) in two-dimensional crystals and their heterostructures. The project will include the preparation of the materials (graphene, transition metal dichalcogenides like MoS2) by exfoliation or transfer, preparation of electrodes, and in-situ Raman and photoluminescence spektroelectroelectrochemical investigation coupled with electric transport and electron transfer measurement.

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/

New polymers for membrane separations of difficultly separable mixtures

Department: Department of Physical Chemistry, Faculty of Chemical Engineering

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.

Preferential interactions of osmolytes with soft matter

Department: Department of Physical Chemistry, Faculty of Chemical Engineering
Theses supervisor: RNDr. Mgr. Jan Heyda, Ph.D.

Annotation

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.

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 plasmonic systems using microspectroscopic and nanospectroscopic techniques

Department: Department of Physical Chemistry, Faculty of Chemical Engineering
Theses supervisor: Ing. Marcela Dendisová, Ph.D.

Annotation

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.

Synthesis and characterization of composite materials for silicon-based batteries

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

Annotation

Silicon is considered as the most promising anode material for the next-generation Li-ion batteries because of its high theoretical specific capacity, wide elemental abundance and low discharge potential. Yet there are still too many serious issues that must be resolved before Si-based batteries are utilized, mostly related to the huge volume expansion of Si upon lithiation and the formation of the superficial oxide layer. Here we propose to develop tailored conductive and flexible matrixes based on nanoengineered Si nanocrystals (SiNC) embedded in a conductive and flexible carbon-based matrix that would incorporate a combination of binding, elastic, and conducting properties. Fundamental mechanisms related to the initial and long-term degradation of capacity in the nanosilicon materials will be investigated and conclusions will be drawn.

Tailoring metallic nanoparticles for specific plasmonic enhancement

Department: Department of Physical Chemistry, Faculty of Chemical Engineering

Annotation

The focus of the work will be on assembly of plasmonic nanoparticles and fluorescent nanoparticles using DNA origami. Metal nanostructures are capable of massive enhancements of optical response, which arise from collective electromagnetic resonances called plasmons. The PhD work will consist of characterization of plasmon resonance (bulk and single particle) of metallic nanoparticles, DNA functionalization of plasmonic nanoparticles and optimization of the process of their self-assembly to desired orientation. Developed assemblies will serve to study spatial manipulation of light by plasmons.

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).

Theoretical investigation of electron transfer processes in bio-organometallic complexes

Department: Department of Physical Chemistry, Faculty of Chemical Engineering
Theses supervisor: RNDr. Mgr. Jan Heyda, Ph.D.

Annotation

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.

Thermodynamic non-ideality in 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.

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.

Utilisation of aerogels for gas sensors

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

Annotation

Significant development of technology of nanomaterials in the last two decades has enabled the preparation of a wide range of materials for sensoric applications with unique structure and properties. Relatively simple supercritical drying technique, can be used to prepare active layers from the materials used for gas sensors in the form of aerogels. From the point of view of chemical sensors, such nanostructured materials show unique properties in many ways (high sensitivity and selectivity, large active surface). The aim of the work will be the design and implementation of sensors based on aerogels formed by inorganic oxides and their possible chemical (selective organic receptors, surface tension modifiers) and physical modification (laser annealing, incorporation of catalytically active nanoparticles). Impedance spectroscopy and UV-VIS-NIR spectrometry will be used to evaluate the sensor response.

Visualization with plasmonic nanoparticles using single molecule microscopy techniques

Department: Department of Physical Chemistry, Faculty of Chemical Engineering

Annotation

The focus of the work will be on evaluating the magnitude of the fluorescence shifts and enhancement of plasmon-coupled fluorophores using single molecule localization microscopy and time-resolved single molecule spectroscopy. Single molecule localization microscopy overcomes the diffraction limit by calculating the center positions of a fluorescent spot based on the known point spread function of the optical microscope. While plasmonic coupling is known to strongly increase number of emitted photons from a fluorophore, it also appears to affect the position of the emission. The work will consist of visualization of assembled fluorophores with and without a plasmonic nanoparticles, data analysis and statistics.

Updated: 18.2.2020 13:59, Author: Jan Kříž

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