Theme of PhD study

at the Department of Chemical Engineering

Supervisor: Prof. Ing. Pavel Hasal, CSc.

Co-supervisor: Ing. Michal Přibyl, Ph.D.

Fuel cells (FCs) represent modern, mobile and flexible sources of electric energy. FCs utilize gaseous or liquid fuels, for example hydrogen or methanol, that are catalytically burned within the FC’s membrane structures and the electric current is generated. Serious technical problems, as availability of the fuels and a necessity to use them in a highly purified form, and also economical issues are the reason of still rather scarce practical applications of the fuel cells. Contrary, biochemical and biological fuel cells (BFC) open new horizons for flexible, mobile and environment friendly power sources. These fuel cells utilize enzymatic or metabolic activity of enzymes or living cells for producing the electric energy via biotransformation of various water soluble organic substrates, often waste materials of other biotransformation. The biological fuel cells are subject of the study within framework of this theme.

The topic of this theme is systematic experimental study of fuel cells utilizing organic substrates and living microbial cells. The first step of the work will be comprehensive and critical literature review concentrating to biological fuel cell systems studied till now. Designs of the BFCs and microorganisms and substrates used in them will be summarized. A biological fuel cell system suitable for experimental part of the work will be chosen using results of literature review. The BFC will be designed and constructed and experimentally will be verified its functionality. The goal is to fabricate a biological fuel cell suitable for long-term continuous operation without a necessity of frequent experimental interventions and using cheap substrates, e.g., waste materials.

Establishing of new experimental procedures and techniques as well as of analytical methods, electrical measurement methods and data evaluation procedures is an integral part of the project. The project is a continuation and extension of previous Master and Bachelor diploma theses.

Information: tel. 220 443 167, building B, 1^stfloor, office no. 143, e-mailPavel.Hasal@vscht.cz.

Theme of PhD study

at the Department of Chemical Engineering

Supervisor: Prof. Ing. Pavel Hasal, CSc.

Co-supervisor: Ing. Michal Přibyl, Ph.D.

Intensive industrial and agricultural production leads to increased level of pollution of both surface and groundwater with organic substances (pesticides, chlorinated hydrocarbons, synthetic dyes) that are resistant to procedures commonly used in waste water treatment plants. These substances, however, can be biodegraded by ligninolytic fungi that are able degrade efficiently a wide class of persistent pollutants. Recently, immobilized cultures of ligninolytic fungi have been tested on a laboratory scale for a biodegradation of certain industrial organic pollutants in an aqueous environment. The aim of this project is:

- Design, construction and fabrication of bioreactors (preferably of trickle-bed reactors and of rotating disc contactors) using biodegrading capability of selected strains of the ligninolytic fungi for decontamination of water polluted with recalcitrant aromatic substances.

- Detailed chemical engineering characterization of operational aspects of the biofilters and experimental verification of their capability to degrade model organic pollutants. Pollutants occurring in real industrial waste waters will be used.

- Optimization of biodegradation process, biofilter scale-up to a pilot plant level.

The theme is predominantly oriented to experimental work and represents a continuation of previous research. The topic of the theme is a subject of a project supported by theGrantAgencyof theAcademyofSciencesofCzechRepublic.

Information: tel. 220 443 167, building B, 1^stfloor, office no. 143, e-mailPavel.Hasal@vscht.cz.

Theme of PhD study

at the Department of Chemical Engineering

Supervisor: Prof. Ing. Pavel Hasal, CSc.

Co-supervisor: Ing. Michal Přibyl, Ph.D.

The aim of this project is design, construction and experimental studies of miniaturized devices for biochemical and biological purposes, mainly for studies on cell-to-cell communication, e.g., of the quorum sensing phenomena in microbial communities.

The project will concentrate to design of miniature-scale bioreactors suitable for cultivation of chosen microbial populations under controlled physico-chemical conditions and capable of controlling also a way the cells can communicate, for example, by changes to transport distances or by controlling local biomass concentration. Prototypes of the miniturized bioreactors, both for submerged and surface cultures, will be fabricated and tested using biological systems (most probably, filamentous fungi) studied at cooperating laboratories.

The laboratory is equipped with all necessary laboratory and analytical instruments and other technical equipment for experiments and with computers for data gathering and treatment. The project is supported by a 6FP project of EU.

Information: tel. 220 443 167, building B, 1^stfloor, office no. 143, e-mailPavel.Hasal@vscht.cz.

Theme of PhD study

at the Department of Chemical Engineering

Supervisor: Prof. Ing. Pavel Hasal, CSc.

Co-supervisor: Ing. Michal Přibyl, Ph.D.

The project is a continuation of a long-term research of membrane and multi-functional bioreactors that represent modern and perspective direction in contemporary biotechnologies. Multi-functional reactor systems arise when spatially separated sub-units providing specific functions are mutually coupled by suitable means.

The aim of this project is a theoretical and experimental study of possibilities of spatial, functional and temporal structuralization of the entire multi-functional system. Practical ways of fabrication of such systems will be studied together with methods of their operation, especially with respect to transport of reaction components between sub-units. Electro-migration and electro-osmotic transport mechanisms will be studied with a particular interest. Prototypes of multi-functional reactors will be experimentally tested using suitable biotransformations. Special attention will be devoted to multi-functional units composed of an electro-membrane enzyme reactor and a suitable type of fuel cell.

Mathematical models of multi-functional systems will be also studied using standard methods for analysis and modeling of nonlinear dynamical systems. The experiments will be performed in order to verify results of numerical simulations. The work can be oriented either more to experiments or more towards the mathematical modeling.

Information: tel. 220 443 167, building B, 1^stfloor, office no. 143, e-mailPavel.Hasal@vscht.cz.

Theme of PhD study

at the Department of Chemical Engineering

Supervisor: Doc. Dr. Ing. Milan Jahoda

Co-supervisor: Ing. Michal Moštěk

Mechanically agitated apparatuses with rotary impeller, , s occur frequently in all branches of chemical, biochemical, food or pharmaceutical industry. The agitated tanks are the most often used for homogenization of miscible liquids, solid suspendation, heat transfer, dispergation of immiscible liquids and dispergation of gas to liquid.In the majority of cases, the homogenization ofliquidcharge isconnected with other requests, e.g. heat transfer, solid suspendation or mass transfer.

The research of stirred tank characteristics, in which liquid phase is prevailing (e.g . impeller power input, mixing time, suspendation of solid particular phase, gas hold-up), was always linked with an extensive experimental activity both in fundamental and applied research, and in case of industrial research in design or adjustment of new stirred equipment. Results of measurements were usually presented in the form of empirical dependencies of monitored characteristics on impeller Reynolds number. Such experiential relations are however mostly limited on standard arrangement (geometry) of stirred tanks. However over the last decades, the development of computer technique and modern simulation methods enable bring on prediction of characteristics stirred tanks the method of Computational Fluid Dynamics (CFD).

The proposed project is focused on CFD mathematical simulation of dynamics of the flow of liquid phase and time course of homogenization of miscible liquids in mechanically agitated two-phase (gas-liquid, liquid-solid) and three-phase (liquid-gas-solid) systems. Solution of degree of solid suspendation (concentration profiles of solid particles), gas dispergation (hold-up and local distribution of bubbles) and impeller power input will be necessary part of carried out simulations. Results of such mathematical modelling will be always compared with results from experimental studies.

Information: tel. 2044 3223, building B, office no. BS68, e-mailMilan.Jahoda@vscht.cz.

Theme of PhD study

at the Department of Chemical Engineering

Supervisor: Doc. Ing.Václac Linek, CSc.

Co-supervisor: Ing. Michal Kordač, Ph.D.

A subject of our research in this field isdevelopment of theoretical and experimental data for design of units equipped with ejectors for dispergation of gas in liquid with the aim to intensify mass transfer.Advantage of these units is extremely high absorption rates reached in the ejector body. These decisive operating characteristic of reactors with ejector type distributors were usually evaluated according ofk_Lavalues measured at given operating conditions in the gas-liquid bed generated by ejector in the reactor vessel. But such an integral approach does not enable to differentiate the contributions of two regions of equipment with basically different intensity of inter-phase mass transfer whose existence has been proved and was confirmed by our results. Our results have demonstrated that while in the ejector the extremely high areas of phase contact and volumetric mass transfer coefficientsk_Lafor the system water-air up to 20 s^-1are reached in the reactor vessel they reach 0.08 s^-1only. All available studies that are taking into consideration the effect of physical properties of the liquid phase in the reactor with ejector gas distributors are moreover limited to the above mentioned integral approach and are thus based only on volumetric mass transfer coefficients measured in the reactor vessel which is not assessing significant inhomogeneity of energy dissipation and thus ofk_Lavalues in the reactor. Such data do not enable separate evaluation of the effect of phase properties on mechanism of gas dispergation in the ejector and on conditions of mass transfer in the column and thus do not enable to obtain correlations for design of units based on differing fundamental concepts of mass transfer and bubble sizes in the ejector body and reactor vessel. Application of such data to units of other dimensions or other batch types is thus problematic.

The high absorption rates, however, makes more difficult experimental measuring of the mass transfer data for their design, because there is missing a simple method for measurement of the extremely high values of volumetric mass transfer coefficients in the ejectors (k_La as much as 20 s^-1),that would be usable to meteringk_Lain model batches used to study an effect of various physical properties on mass transfer. Development of suchsimple methodis an aim of the PhD study.It concerns with application of a steady state balance method based on measuring of absorbed oxygen concentration in continuously sampled liquid from properly defined places of the apparatus using an optical probe.Themethod should be applicable in various batches and in both regions of the reactor i.e. in the ejector body, where extremely high mass transfer rates are reached and in the reactor vessel.

Information: tel. 22044 3168, building B, 1^stfloor, office no. 143a, e-mailkordacm@vscht.cz

Theme of PhD study

at the Department of Chemical Engineering

Supervisor: Doc. Ing.Václav Linek, CSc.

Co-supervisor: Ing. Michal Kordač, Ph.D.

Mass transfer phenomena between gas and liquid is often the rate limiting step in many industrial processes (aeration, fermentation, chlorination…). Even though a lot of interest is aimed to the phenomena, its mechanism remains unclear. This causes parallel development of contradicting theories, which are used for description of enhancements induced by presence of micro- and nano- sized particles or which properties should be used for describing the influence of surface active compounds. These problems have been solved in the working group for past years and most of the necessary instrumentation and apparatuses is already available.

Aims of the suggested theme are:

To study influence of size, material and structure of the particles as well as mixing intensity on enhancement of gas absorption into water and electrolyte solutions in agitated cell with calm liquid level

With selected combinations of particles and model solutions measure enhancement of oxygen and hydrogen absorption in agitated gas-liquid dispersion as a function of mixing intensity

Based on these results (influence of particle surface properties, particle size, gas difusivity and mixing intensity) asses theories frequently cited in the literature explaining the enhancement

Comparing the results obtained in the calm liquid level cell with those from gas-liquid dispersion, effects of the particles on interfacial area and mass transfer coefficient may be assessed separately.

The successful applicant should be interested in research in the mass transfer processes and surface phenomena at the gas-liquid interface. The student will be regularly presenting results in international conferences. The knowledge gained in this area has wide practical application and may open the doors to research departments of large international companies or universities.

Information: tel. 22044 3122, building B, 1^stfloor, office no. 143a, e-mailkordacm@vscht.cz

Theme of PhD study

at Department of chemical engineering

Supervisor: Juraj Kosek, Ph.D.

Mathematical modeling in chemical engineering is traditionally classified into modeling on macro-, meso- and micro-scale. Modeling on meso-scale differs by many aspects from macro-scale modeling, particularly by: (i) complex morphology, (ii) importance of surface interactions, (iii) morphology evolution, (iv) statistical characterization of morphology, (v) emphasis on structure-property relationship of materials.

Prospective PhD student will choose meso-scale problems from a palette. He/she will be responsible for a critical validation of techniques of meso-scale modeling by experimental data in the area of porous and polymeric materials, e.g., porous polyolefin particles, polymeric foams or porous ceramics. The second application area subjected to the interest of PhD student will be concentrated dispersions of fine particles and predictions of their kinetic stability by concepts of meso-scale modeling. However, bio-materials shall be the main application area of meso-scale techniques in this project, i.e., the characterization of their morphology (e.g., of natural membranes), the prediction of their properties, their stability (e.g., aggregation of proteins), and their interactions affected by the surrounding environment. This modeling shall include all types of force interactions relevant on meso-scale. PhD student will thus attempt to employ meso-scale modeling in the area of systems biology.

Prospective PhD student will employ morphology characterization obtained by AFM and Raman microscopy, by diffraction measurements, and by micro-/nano-tomography conducted at laboratory or synchrotron facilities.

Prospective PhD student will not only improve his/her skills in modeling and visualization of spatially 3D problems, but will also penetrate deeply into physico-chemical nature of studied problems. PhD students will continue the development of modeling tools available in the research group. This project shall be sponsored by grants and by industrial collaborations. PhD student shall spent part of the study at one of European super-computing centers.

Information: phone 220 44 3296, building B, 1^stfloor, office B-145, e-mailjkk@vscht.cz

Theme of PhD study

at Department of chemical engineering

Supervisor: Juraj Kosek, Ph.D.

Application properties of materials depend among others on their morphology. Morphology of polymeric materials is determined by the distribution of crystalline, amorphous and glassy phases, pores and additives. One of challenges of polymerization engineering is the mastering of synthesis of nano-porous and nano-cellular polymeric materials and theoretical understanding of their morphogenesis and their application properties. Perhaps the best known examples of these materials are employed in fuel cells. However, this project will be devoted to other two types of materials: (i) nano-cellular polymeric foams are supposed to have superior insulation and mechanical properties according to theoretical predictions, (ii) nano-porous materials with open pores find their application in dialysis.

Laboratory equipped with AFM, TD-NMR, iGC, video-microscopy in pressure cell and apparatuses for the characterization of thermodynamic and transport properties of polymeric materials will be the kingdom of the prospective PhD student. Further characterization apparatuses are available in cooperating laboratories. Prospective PhD student is expected to apply advanced thermodynamic concepts similar to spinodal decomposition for alternative description of the nucleation and growth of nano-pores. Close cooperation with PhD students trained in advanced meso-scale modeling is expected.

Besides the main subject of studies will the prospective PhD student be involved in many activities enhancing his/her personal growth, such as construction of new apparatuses for characterization of tranpsort, visco-elastic, adhesion and triboelectric properties. Prospective PhD student shall also continue in application and theoretically oriented projects in the field of polyolefins, expanded and high-impact polystyrene.

The project shall be supported by grants and by industrial collaborations. Prospective PhD student is expected to spend a term in some European laboratory with similar research interests.

Information: phone 220 44 3296, building B, 1^stfloor, office B-145, e-mailjkk@vscht.cz

Subject of PhD study

Advisors: Prof. Ing. Miloš Marek, DrSc.

Ing. Petr Kočí, Ph.D.

This PhD study will be devoted to catalytic monolith reactors for NO_xconversion in automobile exhaust gases. Different types of deNO_xcatalysts will be examined experimentally under the operation with dynamic variation of inlet conditions (temperature, concentrations of individual gas components, and flow-rate). Mixture of synthetic gases will be used, with the composition corresponding to a real exhaust gas. The existing lab apparatus at the Department of Chemical Engineering will be further developed, including mini-reactor, analysers, mass-flow controllers, heaters, computer control, and software written in LabView.

The obtained data will be employed for the evaluation of kinetic parameters of catalytic reactions on individual types of the catalysts. Operation of the catalytic converters will be then simulated by mathematical models, developed on the basis of the experimental observations. The configurations of converters leading to high NO_xconversions and selectivities will be studied.

Contacts:

Miloš Marek, B33, tel.: +420 220 443 104, e-mail:milos.marek@vscht.cz

Petr Kočí, B31, tel.: +420 220 443 293, e-mail:petr.koci@vscht.cz

Theme of PhD study

at the Department of Chemical Engineering

Supervisor: Doc. Ing. Tomáš Moucha, Dr.

Co-supervisor: Doc. Ing. Václav Linek, CSc

Mechanically agitated aerated vessels are frequently used in industry for the intensification of gas-liquid mass transfer, especially in the case of a low gas flow-rate to liquid flow rate ratio. As examples of the processes can serve hydrogenations, chlorinations or aerobic bioprocesses as fermentations. Because in many cases the process is controlled by the gas-liquid interfacial mass transfer rate, the volumetric mass transfer coefficient becomes the key parameter in mechanically agitated gas-liquid contactors design.

Mass transfer laboratory pays many year efforts to gas-liquid mass transfer in mechanically agitated gas-liquid dispersions with the aim to formulate the scale-up rules for industrial vessels design based on laboratory and pilot-plant experimental data. In the frame of this research an extensive experimental work has been done in gas hold-up, impeller power and volumetric mass transfer determination for various impeller types and their combinations. A major part of the experiments has been performed in laboratory scale vessels of inner diameters 20 and 30 cm. In the year 2007 the experiments began in the pilot-plant vessel of inner diameter 60 cm, which is equipped by a modern computer controlled regulation and data acquisition system in the form used also in industry.

The aim of the PhD work is to collect transport characteristics (impeller power, gas hold-up and volumetric mass transfer coefficient) measured in pilot-plant vessel using various types of impellers (e.g., Rushton Turbine, Lightnin, Techmix, Pitched Blade impellers). Based both on the laboratory data and on the pilot-plant data the scaling-up rules should be formulated, which will be employable for industrial gas-liquid contactors design.

PhD student will get to know with other gas-liquid and vapour-liquid process as well, because he/she will work in the team dealing with absorption and distillation columns design.

More info: tel. 22044 3299, building B, 1st floor, room No. T02a, e-mailMouchat@vscht.cz

Theme of PhD study

at the Department of Chemical Engineering

Supervisor: Prof. Ing. Pavel Hasal, CSc.

Co-supervisor: Ing. Michal Přibyl, Ph.D.

Microfluidic chips are widely used in various chemical and biochemical applications where reactant savings, high speed of reaction/transport processes or high level of parallelization bring benefits. A modern alternative for fluid transportation and dosing is the use of the electroosmotic transport that is dependent on surface properties of the substrate and chemical compositions of the transported electrolytes.

The proposed project is aimed on:

· To propose and construct microfluidic chips from polymer substrates using microlithography, micromilling, galvanic deposition, molding and other techniques.

· To develop and optimize fabrication techniques for deposition of metal electrodes on polymer substrates.

· To develop electroosmotic micropumps.

· To study surface properties (morphology and electric properties) of the used substrates by means of AFM (atomic force microscopy) techniques. The obtained results should be verified by independent methods.

· To study bioaffinity systems in the developed chips and to evaluate possible benefits of the proposed microfluidic formats.

Our laboratories are well equipped for the given purpose (AFM, EM, microlithograph, microscopes, control and measuring devices etc.). Powerful computer workstations are also available.

Information: tel. 2044 3168, building B, 1^stfloor, office no. 143a, e-mailMichal.Pribyl@vscht.cz.

Theme of PhD study

at the Department of Chemical Engineering

Measurement of mass-transfer characteristics in packed absorption columns. Their utilization for distillation column design

Supervisor: Doc. Ing. Václav Linek, CSc.

Co-supervisor: Ing.František Jonáš Rejl, PhD.

Packed distillation column design is still mostly empirical, or at least deeply uncertain, and therefore it is frequently necessary to verify the design experimentally or to overestimate. The reason should be seen in dubiousness how to model these equipments reliably and in the lack of accurate parameters of the models. Method of data transfer from absorption to distillation, widely used so far, doesn't improve the situation. The state is not surprising, as transport data are inconsistent at the absorption level already. Method of determination of volumetric mass-transfer coefficients directly under distillation conditions has been recently developed at our workplace, thereby possibility of critical assessment of the general correlations for mass-transfer data computation increased substantially. Moreover advanced models of distillation and absorption are tested (axial dispersion and multi-component transfer involvement) in the frame of two doctoral thesis. The goal of this doctoral thesis is to perform critical assessment of published correlations for mass-transfer data calculation. This should be done by assessment of the method of their acquisition and by their comparison with other published data. Research will be focused on the packing for which we have our own measured data in possession as well as on the new types of structured packing (Mellapak-350,452,500).

During the course of his/her studies, postgraduate will be acquaint with design of industrial absorbers and distillation columns. Research is partly performed for packing manufacturers (e.g. Raschig A.G., Sulzer) and involves collaboration with companies utilizing the results in design of equipment for chemical industry, what can bring to student some financial appreciation and contact with possible future employer.

More info: tel. 22044 3298, building B, 1st floor, room No. T02, e-maillinekv@vscht.cz,rejlf@vscht.cz

Theme of PhD study

at the Department of Chemical Engineering

Analysis of reliability of rate-based models for multi-component distillation

Supervisor: Doc. Ing. Václav Linek, CSc.

Co-supervisor: Ing.František Jonáš Rejl, PhD.

Doc. Ing. Tomáš Moucha, Dr.

Packed distillation column design is still mostly empirical, or at least deeply uncertain, and therefore it is frequently necessary to verify the design experimentally or to overestimate. The reason should be seen in dubiousness how to model these equipments reliably and in the lack of accurate parameters of the models. Method of data transfer from absorption to distillation, widely used so far, doesn't improve the situation. The state is not surprising, as transport data are inconsistent at the absorption level already. Method of determination of volumetric mass-transfer coefficients directly under distillation conditions has been recently developed at our workplace, thereby possibility of critical assessment of the general correlations for mass-transfer data computation increased substantially. Moreover advanced models of distillation and absorption are tested (axial dispersion and multi-component transfer involvement) in the frame of two doctoral thesis. The goal of this doctoral thesis is to perform critical assessment of published correlations for mass-transfer data calculation. This should be done by assessment of the method of their acquisition and by their comparison with other published data. Research will be focused on the packing for which we have our own measured data in possession as well as on the new types of structured packing (Mellapak-350,452,500).

During the course of his/her studies, postgraduate will be acquaint with design of industrial absorbers and distillation columns. Research is partly performed for packing manufacturers (e.g. Raschig A.G., Sulzer) and involves collaboration with companies utilizing the results in design of equipment for chemical industry, what can bring to student some financial appreciation and contact with possible future employer.

More info: tel. 22044 3298, building B, 1st floor, room No. T02, e-maillinekv@vscht.cz,rejlf@vscht.cz

Topic of PhD study

at the Department of Chemical Engineering

EXPERIMENTAL STUDY OF EXCITABLE REACTIONS

IN COUPLED FLOW REACTORS

Supervisor: Prof. Ing. Igor Schreiber, CSc.

Co-supervisor: Ing. Lenka Schreiberová, CSc.

In open chemical systems consisting of mutually interacting subsystems, which by themselves display nonlinear dynamics (multiple steady states, oscillations, excitability) emergent phenomena may occur when the coupling strength is varies. Such phenomena appear in the system as a whole and are not found in any separate constituent. A typical example is spatioal and/or temporal selforganization in biological systems. As an analog, chemical systems are studied. Within the framework of coupled chemical reactors, where each separately displays excitability, an emergent phenomenon is, for instance complex oscillatory dynamics occurring as an interplay of external perturbation of one reactor and interaction with the others.

The subject of the postgraduate study is a systematic experimental examination of emergent dynamics invoked by external stimuli in two mass-coupled reactors with a complex reaction, whose dynamics is characterized by pronounced changes in pH. The reaction of hydrogen peroxide with thiosulfate in the presence of cupric ions (HPTCu) and the bromate-sulfate-ferrocyanide system (BSF) will be used. Depending on the coupling strength and frequency of the stimuli there is are transitions from one dynamical regime to another via bifurcations. These regimes and their transitions will be studied by using nonlinear time series analysis. Where a quantitative kinetic model is available (BSF reaction) the experiments will be compared with computer simulations. Necessary laboratory equipment is available as well as software for the analysis.Active participation in scientific conferences is assumed during the postgraduate study. This research is funded by grants from the Czech Science Foundation and the European Science Foundation program Funcdyn.

Further info: tel. 22044 3165, building B, 1st floor, office no. 141, e-mailIgor.Schreiber@vscht.cz.

Topic of PhD study

at the Department of Chemical Engineering

Supervisor: Prof. Ing. Igor Schreiber, CSc.

Co-supervisor: Ing. Lenka Schreiberová, CSc.

Response to external perturbations applied to nonlinear chemical systems can facilitate understanding of the mechanism of the reaction, particularly in the case of

a complex mechanism possessing positive feedbacks. These systems commonly display multiple stationary states, spontaneous oscillations and/or ability to respond by a large-peak oscillation to an external stimulus (excitability). The method of classification of chemical oscillators can be used to identify some of the feedbacs and thereby help determine the core of the mechanism underlying the oscillations.

The subject of the postgraduate study is an experimental study and simulations of response dynamics of a complex pH-oscillatory reaction and interpretation of the results with the use of the method of classification of chemical reactions. The reaction of hydrogen peroxide with thiosulfate and sulfite will be examined in a flow-through stirred reactor. Pulse perturbations will be applied to oscillatory and excitable regimes Response to one-time perturbations of an oscillatory regime will be used to construct the phase response curves, which in turn will used for a critical assessment of any proposed mechanism. When repeated pulses are used, the response regimes turn from one to another via succession of bifurcations as the frequency of the pulses is varied. The observed dynamical regimes will be characterized by nonlinear time series analysis and compared with model calculations.Necessary laboratory equipment is available as well as software for the analysis.Active participation in scientific conferences is assumed during the postgraduate study. This research is funded by grants from the Czech Science Foundation and the European Science Foundation program Funcdyn.

Further info: tel. 22044 3165, building B, 1st floor, office no. 141, e-mailIgor.Schreiber@vscht.cz.

Topic of PhD study

at the Department of Chemical Engineering

SYNERGY STUDY IN COUPLED REACTOR ARRAYS

Supervisor: Prof. Ing. Igor Schreiber, CSc.

Co-supervisor: Ing. Martin Kohout, Ph.D.

Interaction between chemically reacting open subsystems is a basic principle of spontaneous emergence of dissipative structures, i. e., nonhomogeneous concentration distributions of reacting species across the system. These structures may be stationary or dynamical. Both variants are utilized in nature by living organisms as they grow and differentiate – a process called morphogenesis – and in dynamic adaptive response to external stimuli, for example in neuro-muscular tissues. Synergic phenomena are those, where the system as a whole displays qualitatively new behavior as compared to separate subsystems, and this behavior serves a purpose.

The subject of the postgraduate study is a systematic exploration of synergic phenomena in mathematical models of coupled arrays of reactors with biochemical reactions. Systems of this type form the basis of models for biological morphogenesis. Such systems can be seen as complex reaction networks, which may be examined by mathematical methods of theory of nonlinear dynamical systems including stoichiometric network analysis, stability and bifurcation analysis. Programs for this kind of analysis are available, in particular, the method of continuation is employed. Active participation in scientific conferences is assumed during the postgraduate study. This research is funded by grants from the Czech Science Foundation and the European Science Foundation program Funcdyn.

Further info: tel. 22044 3165, building B, 1st floor, office no. 141, e-mailIgor.Schreiber@vscht.cz.

Topic of PhD study

at the Department of Chemical Engineering

Supervisor: Prof. Ing. Igor Schreiber, CSc.

Co-supervisor: Ing. Lenka Schreiberová, CSc.

Biological functions of organisms are often determined by dynamical properties of biochemical reactions taking place in the cells. From the viewpoint of chemical kinetics, such reactions are strongly nonlinear enzyme reactions with a basic dynamical property, namely the excitability (the ability of the system to respond to a small external stimulus by a large-amplitude oscillation). In this way, the amplification of the signal is given as well as its finite duration, which are just the properties enabling the organism to perform its function, in particular, a function associated with transition of signals from one cell to another in various types of tissues. This is a subject of the the research branch called functional dynamics

Excitability is the consequence of nonlinear kinetics of the given reaction and thus for understanding the principles of a dynamical biological function one can use experimentally feasible chemical analogs of biological systems, among which are either purely chemical reactions (e. g., the well-known Belousov-Zhabotinsky reaction) or biomimetic reactions, that is, (relatively) simple enzyme reactions displaying excitability, which are amenable toin vitroexperiments.

Basic subject of the postgraduate study is experimental examination of excitable dynamics of the reaction og glusoce with ferricyanide catalyzed by the enzyme glucose-oxidase in a flow minireactor enabling to apply external pulsed stimuli. The excitatory response will be studied in dependence on the dynamical properties of the stimuli (frequency, amplitude) as well as the dynamical properties of the reaction mixture (residence time). Basiclaboratory equipment is available as well as software for the analysis.Active participation in scientific conferences is assumed during the postgraduate study. This research is funded by grants from the Czech Science Foundation and the European Science Foundation program Funcdyn.

Further info: tel. 22044 3165, building B, 1st floor, office no. 141, e-mailIgor.Schreiber@vscht.cz.

Theme of PhD study

at the Department of Chemical Engineering

Supervisor: Doc. Ing. František Štěpánek, Ph.D.

The activity of many key physiological processes at the level of tissues, organs and the entire organism is often regulated via glands with internal secretion. The ability to release a well-defined dose of a liquid substance into a local environment from microscopic soft porous carriers on demand would also be desirable in many technological areas such as controlled release of pharmaceutics, functional foods, consumer and personal care products, etc. The aim of this project is to develop such active porous material, synthesise its functional prototype and demonstrate its application in several selected areas. The specific goals are:

1. To identify materials (polymers) capable of reversible volume change after the application of a stimulus such as pH or temperature change;

2. Develop a robust, reproducible and scalable method of producing structured elements (e.g. microparticles) from this material and load them with an active substance;

3. For selected applications, demonstrate the ability to preform externally or locally triggered release.

Information: tel. 220 443 236, VŠCHT building B, office no. S64

e-mail: Frantisek.Stepanek@vscht.czhttp://www.vscht.cz/chobotix/

Theme of PhD study

at the Department of Chemical Engineering

Supervisor: Doc. Ing. František Štěpánek, Ph.D.

Chemical robot can be defined as a microscopic, artificially made particles capable of: (i) selective exchange of molecules with its environment via a semi-permeable membrane; (ii) free movement in a liquid environment based on passive convection or active chemotaxis; (iii) carrying out a series of predefined chemical reactions using a system of internal compartments as function of external stimuli. Such chemical robot can also be regarded as a very simple fully synthetic single-cellular organism (though without the ability to self-replicate or evolve). The aim of this project is to contribute towards the design and synthesis of individual functional elements of chemical robots and their integration. The project will involve the following activities:

1. Preparation and characterisation of rous microparticles with a hard (silica-based) shell or a soft (liposome-based) membrane;

2. Control and measurement of transport properties of the porous barriers;

3. Surface modification of the particles in order to control their adhesion to specific surfaces;

4. Creation of internal compartments and the study of reaction kinetics in compartentalised structures.

Information: tel. 220 443 236, VŠCHT building B, office no. S64

e-mail: Frantisek.Stepanek@vscht.czhttp://www.vscht.cz/chobotix/

Theme of PhD study

at the Department of Chemical Engineering

Supervisor: Doc. Ing. František Štěpánek, Ph.D.

The ability to emit microscopic droplets from a printer head with a high speed and spatial accuracy can be used on only in desktop ink-jet printers but also in other areas such as rapid prototyping or electronic components (e.g. flexible electronics, e-paper, etc.) or the deposition of cells in tissue engineering. The aim of the proposed PhD project is to investigate the use of drop-on-demand (DOD) technology for the preparation of structured core-shell particles. The use of DOD makes it possible to rabidly screen a large number of candidate formulations that will form microparticles when printed into an antisolvent bath instead of a solid substrate. The specific project objectives are:

1. To map the operating characteristics of a chosen DOD printer from the point of view of material properties (viscosity, density, surface tension);

2. Develop and test a methodology for the preparation of structured microparticles;

3. Investigate the application properties of the produced microparticles in areas including controlled release and chemical robotics.

Information: tel. 220 443 236, VŠCHT building B, office no. S64

e-mail: Frantisek.Stepanek@vscht.czhttp://www.vscht.cz/chobotix/

Doctoral Study Programme CHEMISTRY

Subprogramme PHYSICAL CHEMISTRY

Themes for academic year 2009/2010

Theoretical description of adsorption of organic substances at vapor-liquid and liquid-liquid interfaces.

Advisor: Doc. Ing. Lidmila Bartovská, CSc. e-mail: Lidmila.bartovska@vscht.cz

Ing. Štěpán Hovorka, PhD. Stepan.hovorka@vscht.cz

An effort will be focused on a simultaneous treatment of available experimental data on surface tension, calorimetric properties, vapor-liquid and liquid-liquid equilibria and molecular spectra together with model concepts of interfacial and bulk phases in vapor-liquid and liquid-liquid systems. A development of a model of adsorption consistent with experimental data is the aim of the effort. Liquid aqueous and non-aqueous solutions interesting from biophysical, environmental and industrial point of view will be studied.

Study of thermodynamic properties of dilute aqueous solutions of organic substances in broad ranges of temperature and pressure using a vibrating-tube densimetry and flow calorimetry.

Advisor: Doc.Ing. Ivan Cibulka, CSc. e-mail: ivan.cibulka@vscht.cz

Experimental determination of standard partial molar volumes and heat capacities of selected organic compounds in water in the temperature range from 25 to 300ºC and at pressures up to 30 MPa. Unique experimental apparatuses developed in the laboratory (flow vibrating-tube densimeter, flow calorimeter) are used for the measurements. Experimental data are evaluated on the basis of predictive methods issuing from the group-contribution concept as well as from the point of view of the evaluation of standard chemical potential.

Ionic liquids as separation agents: thermodynamic characterization.

Advisor: Doc.Ing. Vladimír Dohnal, CSc. e-mail: vladimir.dohnal@vscht.cz

Ionic liquids (ILs), novel, salt-like compounds with melting points below 100ºC, have gained much attention in recent years. These fascinating substances offer many benefits which predetermine them for great innovations in chemical processing. Tunable solvent properties together with negligible vapor pressure make ILs particularly promising for solvent-aided separations as extraction and extractive or azeotropic distillation. Rational screening of ILs for solvent applications is based on effective thermodynamic characterization of ILs interactions with substances to be separated. In the proposed PhD project, infinite dilution activity coefficients of various volatile organic compounds in selected ILs will be determined to provide such data. Gas-liquid chromatography and headspace analysis will be the principal experimental tools to be used for the purpose, other instrumentation techniques to be used for auxiliary operations being UV spectrometry and Karl Fischer titration. The work on the project will involve development of experimental procedures, experimental measurements, data processing, and calculation of derived properties (infinite dilution dissolution enthalpies, relative volatilities, solvent selectivities and capacities). The theoretical treatment will aim at molecular interpretation of the data and their correlation with molecular structure. The research will focus on ionic liquids with a prospective application for some practical separation problems like aromatic/olefinic/aliphatic hydrocarbon separation, liquid fuels desulfurization, azeotrope breaking, selective GLC stationary phase formulations, etc.

Study of air-water partitioning of volatile organic compounds of environmental or sensoric relevance.

Advisor: Doc.Ing. Vladimír Dohnal, CSc. e-mail: vladimir.dohnal@vscht.cz

Today, there is a great number of volatile organic compounds (VOCs) produced and used worldwide for various purposes. In their production, use and environmental fate these substances interact frequently with water. The thermodynamic properties of VOCs in their highly dilute aqueous solutions, such as limiting activity coefficients or Henry’s law constants, are of essential importance to model and predict phase and chemical equilibria, kinetic solvent effects and other phenomena involved in these processes. Accurate knowledge of the thermodynamic quantities of dissolution and hydration of VOCs and their variation with temperature is of extreme interest also for theoretical reasons. In the proposed PhD project, the investigation will be focused on some selected VOCs of environmental or sensoric relevance (pollutants, odorous compounds, aromas and fragrances) for which effects of temperature and/or of various nonvolatile additives (as salts, ionic liquids, macrocyclic compounds or surfactants) on the air-water partitioning will be studied. To this end, various experimental techniques will be employed to determine the air-water partitioning (inert gas stripping, headspace analysis, Rayleigh distillation, etc.) as well as related thermal effects (isothermal flow mixing calorimetry, isothermal titration calorimetry). The work on the project will involve development of experimental procedures, experimental measurements, and thermodynamic correlation of related properties. The theoretical treatment will aim at molecular interpretation of the data and their correlation with molecular structure.

Membrane separation processes: Determination of transport parameters of gases, vapors

and their mixtures in polymeric membranes

Advisor: Ing. Karel Friess, PhD. e-mail: karel.friess@vscht.cz

The membrane separation processes belong to the modern separation techniques which are more economical and ecological in comparison to classical separation methods. In last decades they play important role in chemical, petrochemical, pharmaceutical and food industries. Polymer membranes are mainly used for:

• extraction of helium from natural gas,

• separation of hydrogen from hydrocarbons, carbon dioxide or nitrogen,

• separation of carbon dioxide, hydrogen sulphide and water vapours from hydrocarbons (e.g. methane),

• oxygen air enrichment,

• extraction of nitrogen from air,

• water exclusion and purification of natural, waste or biogas

• separation of carbon dioxide or volatile organic compounds from air.

The topic of PhD thesis will be target on determination of transport parameters, i.e. the permeability, diffusion and sorption coefficients of gases, vapours and their mixtures in flat polymer membranes. Such parameters determine the separation characteristics of studied membranes and are crucial for their potential utilization. The character of PhD Work will be experimental and theoretical as well because determination of transport parameters enables to study and to simulate the mass transport through polymer membranes.

State of the art calculation of thermodynamic properties by computational chemistry.

Advisor: Ing. Michal Fulem, Ph.D. e-mail: michal.fulem@vscht.cz

Our laboratory has been involved in determination of thermodynamic properties (heat capacities, enthalpies of phase transitions and vapor pressures) of organic and metalorganic compounds in condensed phases for more than 10 years. These data can be treated using the simultaneous correlation that allows generating thermodynamically consistent data over wide temperature ranges. The necessary input for the simultaneous correlation is the knowledge of thermodynamic properties of a given compound in an ideal gas state with uncertainty less than 1 %. Although quantitative predictions are available using commercial quantum chemistry software packages (Gaussian, GAMESS, etc.), continuous improvement in their accuracy is sought, and often this involves additional calculations and analyses that are beyond those available in a standard menu of choices within the codes. One example of this is the treatment of internal rotations. It has been understood for over 60 years that errors are introduced by applying the harmonic oscillator approximation to low frequency vibrational modes, yet no general procedure is in common use that offers improve treatment of anharmonicmolecular vibrations. Treatment of anharmonicity is an area of active research as evidenced by the multitude of approaches presented in the literature to address this problem. This exploratory project will seek the following:

1. to summarize and evaluate methods which are currently used to treat anharmonicities

2. to systematically explore the impact of choices of computational parameters (computational method, basis set, etc.) and scaling factors on thermodynamic properties

3. to establish the protocol/procedure for calculating thermodynamic properties with the accuracy sufficient for the simultaneous correlation

4. if possible, to write a code which would automate the step 3.

The PhD thesis can be written in Czech or English.

Calorimetric study:

a) MDSC with a TA Q1000 calorimeter

b) Measurement of excess enthalpies with a Setaram Micro DSC III calorimeter.

Advisor: Ing. Michal Fulem, Ph.D. e-mail: michal.fulem@vscht.cz

Dr. Ing. Pavel Vrbka

Recently we have purchased two commercial DSC calorimeters – TA Q1000 and Setaram Micro DSC III – that are state of the art instruments in the category of DSC calorimeters. The project will extend the application area of the two calorimeters.

MDSC (Modulated Differential Scanning Calorimetry) is a promising tool for studying phase behaviours and reversibility/irreversibility of phase transitions. Recently, it has been shown that MDSC can provide more accurate data on heat capacities as compared to measurements performed using the continuous method with conventional DSC calorimeters. The detailed study on this topic, however, was not published yet. Finding optimal parameters of measurements (amplitude of modulation, frequency of modulation, etc.) is another difficult task. The aim of this part of the project will be to elaborate the methodology of heat capacity measurement using MDSC and the procedure for finding optimal conditions for phase behaviour studies. In particular the samples of heavy oils and bitumen will be studied.

When liquids are mixed at constant temperature and pressure there is normally an associated energy release/requirement (enthalpy of mixing). At industrial scales, these small differences can have significant implications for energy balances around processes where the extent of the net heating or net cooling required to optimize operations is uncertain. The aim of this part of the project will be to adapt the Setarma Micro DSC III for measurements of enthalpies of mixing in both flow and batch regimes. An extensive calibration will then performed on the mixtures will well established data on enthalpies of mixing followed by measurements on mixtures of industrial interest including the mixtures of alkanes and alkyl benzenes with bitumen and heavy oils. This part of the thesis will be conducted in cooperation with the Petroleum Thermodynamics Group at theUniversityofAlbertaled by Prof. J. M. Shaw who offers an exchange stay at the U of A.

Statistical thermodynamics of infinitely diluted solutions.

Advisor: prof.Ing. Stanislav Labík, CSc. e-mail:stanislav.labik@vscht.cz

The concentration of solute is often extremely low in many environmentally or biologically systems. These systems are therefore nowadays of g, reat int, erest. The low concentration of solute is the consequence of the big difference of the size and/or other properties of molecules of solvent and solute. The description of such systems using statistical thermodynamics is then extremely difficult. The aim of proposed project is to propose and test methods for efficient description of dilutes solutions using both the theoretical methods and the pseudo-experimental simulationsMonte Carloand molecular dynamics.

Measurement of vapour pressure of metal organic and related precursors for use in nanostructure production.

Advisor: Ing. Květoslav Růžička, CSc. e-mail: kvetoslav.ruzicka@vscht.cz

Knowledge of accurate data on vapour pressure of metal organic precursors such as carbonyles, acetylacetonates or metalocenes is essential for control and modelling of growth of semiconductor and metallic layers, nanostructures and nanoparticles. These structures are indispensable in optoelectronics and high speed electronics, in preparation of new semiconductor, dielectric, magnetic and ceramic materials, in catalysis and related chemical processes. Data on vapour pressure of metal organic precursors presented in literature often exhibit a great scatter or are unknown. Static apparatuses for vapour pressure measurement developed at ICT Prague and at IP AS CR (the latter for toxic and dangerous materials) are suitable for highly reactive precursors having low vapour pressure. The project is aimed at measuring and critically assessing vapour pressure data of metal organic and related precursors containing Ni, Fe, Mn, In, Sb and Li used in MOVPE (Metalorganic vapour phase epitaxy) and CVD (Chemical vapor deposition). This work is part of joint project with theInstituteofPhysicsof theAcademyofSciencesof theCzechRepublicand is supprted byGrantAgencyof theCzechRepublic.

Development and application of methodology for vapour pressure measurement by combination of static and chromatographic techniques.

Advisor: Ing. Květoslav Růžička, CSc. e-mail: kvetoslav.ruzicka@vscht.cz

Vapour pressure plays a critically important role in a number of applications ranging from technology to ecology. Thought there is a vast number of compounds with well established vapour pressures, measurements are still needed, especially in the low pressure region (below 1 kPa). Static method is a well established method for vapour pressure measurement. On the other hand, need of very pure and carefully degassed samples makes the method laborious, costly and slow. Methods based on determination of gas-chromatographic retention time are fast and require only a very small amount of the compound. In contrary to most other methods, sample purity is of little concern. Besides these promising features there are some limitations and disadvantages (e.g. activity coefficient problems, accurate data for reference compounds). Combination of the two techniques can solve most of the problems currently encountered. This work is part of joint project with theInstituteofOrganic Chemistryand Biochemistry of theAcademyofSciencesof theCzechRepublicand is supprted byGrantAgencyof theCzechRepublic.

Role of Thermodynamic Factors in Tailoring the Odour Release Profiles of Insects Repellents.

Advisor: Ing. Květoslav Růžička, CSc. e-mail: kvetoslav.ruzicka@vscht.cz

Insect-transmitted diseases remain a major source of illness and death worldwide thus underscoring the need for new effective insect repellents and new application systems. Since the key external cue affecting insect behaviour is odour, the liquid-vapour phase distribution, controlled by structural and physicochemical characteristics of a potential repellent, affects its ability to interact with an insect olfactory organ. In this project two model types of naturally occurring repellents viz. those based on plant essential oils and those potentially emitted by human surface were taken as model molecules to analyze the dependence of the repellent activity on the vapour pressures of the system components. The aim of this project is twofold (i) to obtain reliable vapour pressures of model compounds by combining advantages of the static vapour pressure measurement method and the gas chromatographic technique, and (ii) to increase our understanding of the abiotic factors involved in attracting the mosquitoAedes aegyptito its hosts as a prerequisite for modelling the repellent fate. This work is part of joint project withInstituteofOrganic Chemistryand Biochemistry of theAcademyofSciencesof theCzechRepublicand with the National Institute of Public Health .

Liquid–liquid and solid–liquid phase equilibria in binary and ternary systems.

Advisor: doc. Ing. Karel Řehák, CSc. email:karel.rehak@vscht.cz

The work involves theoretical, experimental and computational study of liquid–liquid and solid–liquid equilibria in binary and ternary systems. Aim of the study is obtaining good thermodynamic description or estimation of thermodynamic behaviour of systems that can be used in industry, environmental applications, pharmacy or in studies of new materials. So called ionic liquids will be probably involved in the study. Due to a special character of these compounds, new experimental techniques and new methods of thermodynamic description will be necessary to investigate.

Photochemical reactions in molecular clusters: theoretical study.

Advisor: RNDr. Petr Slavíček, PhD. e-mail:petr.slavicek@vscht.cz

In the thesis, state-of-the art methods of theoretical chemistry will be used for van der Waals clusters. The whole arsenal of theoretical methods, ranging from molecular simulations to quantum chemistry and non-adiabatic dynamics will be utilized. Collaboration with the experiment is an integral part of the project.

Development and applications of theoretical methods for light-induce reactions in solution.

Advisor: RNDr. Petr Slavíček, PhD. e-mail:petr.slavicek@vscht.cz

Theoretical studies of photochemical reactions are mostly restricted to isolated molecules in the gas phase. The aim of the proposed thesis is to contribute to a transition from gas phase into bulk. The applicant will acquire combined methodologies, such as QM/MM or QM:QM techniques, he/she will further develop these and apply to atmospherically or biophysically relevant systems.

Atmospheric chemistry from theoretical perspective.

Advisor: RNDr. Petr Slavíček, PhD. e-mail:petr.slavicek@vscht.cz

Atmosphere of the Earth represents a unique chemical reactor. Photochemical reactions and heterogeneous processes play an enormous role in this context. In the proposed thesis, chemical and especially photochemical processes will be addressed by means of methods of theoretical chemistry.

Theoretical design of photochemically active molecules.

Advisor: RNDr. Petr Slavíček, PhD. e-mail:petr.slavicek@vscht.cz

In this proposed thesis, theoretical methods will be used for a systematic search of molecular systems with a required properties, e.g. absorption or fluorescence properties. The applicant will learn about methods of theoretical chemistry and also about molecular design and combinatorial chemistry.

Prediction of Polymers Physical Chemical Properties

Advisor: Prof.RNDr. Petr Voňka, CSc. e-mail:petr.vonka@vscht.cz

Physical chemical properties are used to control the product quality of polymers. The process variables such as temperatures, flow rates and pressures are collected on-line. However, the quality variables of final product are measured off-line. This analysis problem makes the real-time process control difficult or even impossible. Many research works have been performed to indirectly estimate the quality variables using mathematical relationships with other easily measured variables in the process. An inferential model is called a virtual on-line analyzer (VOA).Goals of the thesis are literature research, proposal and verification of statistical methods for a model, proposal of a model for polypropylene and polyethylene.

ICT Research Activities

Faculty of Food and Biochemical TechnologyPrague

The FFBT provides lectures, seminars, and laboratory training for about 1200 students in bachelor, master and Ph.D. programs in various disciplines of food science including food technology and biotechnology, food chemistry and analysis, biochemistry, and microbiology,. The research targets include areas of biotechnology, biochemistry, microbiology, molecular biology, genetics, food analysis, food chemistry and food technology (includingfermentation, dairy, meat, fat, and sugar technologies). Numerous projects are interdisciplinarycovering areas of medicinal and environmental research based on broad collaborations oriented at related problems. The outline presented below summarizes major research directions at FFBT that are oriented on theoretical backgrounds of advanced biotechnology and the improvement of food quality and waste treatment.

Bioremediation

Microbial and plant bioremediation of heavy metals, organic pollutants as PCBs, PAH, BTEX, pesticides is investigated in laboratory and field experiments and transgenic organisms as biosorbents for metal accumulation/precipitation or organic pollutants degradation are being prepared. Functional genomic and metagenomicare used to identify biodegrading properties of bacterial strains. Electrochemical biosensors for determination of heavy metals are being prepared on the similar basis.Biodegradation of organic compounds in foodindustry waste waters was remarkably accelerated by using aerobic thermophilic bacteria. Various types of cells are used for the assessment of toxicity of compounds introduced into environment, as well as their decomposition products.

Assurance of optimal nutrition for population - improvement of food quality

Advanced approaches for food quality control andprocess engineering are developedincluding study of reactions during food production and storage, food quality and acceptability by consumers; e.g. anti-nutritional and toxic compounds in raw materials and foods, additives and contaminants, speciation of minerals and trace elements, identification of genetically modified foodsandpathogens. We investigate formation of breakdown products in food and develop methods for evaluation of nutritional, sensory and technological quality, evaluation of feed-stock and product quality and for control of enhanced utilisation of agricultural products, quality evaluation of raw materials and food products. Our study of phospholipid signaling in plants triggered by stress helps to understand plant defense mechanisms. We implement HACCP (Hazard Analysis and Critical Control Points)system in food commodities in Czech companies.

Development ofadvanced technologies with improved raw material and waste utilisation

New microbial strains for food technologies are constructedfor intensification of technologies by enhanced utilisation of raw materials and waste from food industry as renewable sources of energy and other for non-food applications, waste management minimisation of water and energy requirement.This includes utilization of side products from grains, dairy products, technologies of rape seed processing, biodegradable plastics, production of bio-ethanol, preparation of ferulic acid-pectin complex from extracted sugar beet, isolation of chitin from residual fungal mycelium.We develop methods for process control by advanced analytical methods, computer modeling and simulation of biotechnological processes as brewing, sugar beet processing, waste water treatment and production of organic acids andmembrane processes. Technologiesusing heating or isostatic pressure are optimized for treatment and purification of food and biotechnological materials.

Virus cell interactions and construction of vectors for gene deliveryare studied with the aim to inhibit virus or to develop vehicles for gene therapies. The intracellular transport of viral proteins is studied by identification of cellular proteins interacting with the viral ones. Modified virus-like particles for tumor imaging or gene delivery are prepared. The effects of chemotherapeutics (e.g. cytostatics, statins) on mammalian cells are tested in tissue cultures. Multidisciplinal approach including genetic, biochemical, electron and confocal microscopy, techniques and protein structure determination by NMR are used to address structure of viruses and virus-like particles.

Brewing technologyis the most traditional branch of food industry in theCzechRepublic.Research is aimed at a detailed study of raw material sources and effect of technology of processing on the content of substances with effect on human health and affecting sensory and nutritional quality of Czech beer. Our clinical trials proved that antioxidant capacity of blood plasma is increased after consumption of beer. Czech beer (protected geographical indication) containing high concentration of polyphenols has also higher antioxidative potential than competitive beers. New generation sorption agent for removal of phenolics is developed and doing beer colloidal stable with only small effect to its antioxidant potential. New technologies for production of alcohol-free beers with using immobilized yeast cell bioreactor systems are developed.

Faculty of Chemical Engineering

Characterization of compounds and systems by techniques of molecular spectroscopy

FTIR spectroscopy, Raman spectroscopy and microspectroscopy, spectroscopy of electronic and vibrational circular dichroism, spectrometry of nuclear magnetic resonance, absorption spectrophotometry in UV and visible range and spectrofluorimetry are used for analysis of various types of materials started at inorganic materials (e.g. corrosion layers), followed by organic system (e.g. self-assembled layers) and ended with biological samples (both plant and animal tissues).

The aim includes complex structural analysis both in solid state and in solution using a combination of several molecular spectroscopic methods including analysis of chiral compounds.

The research of the Laboratory of High Resolution Molecular Spectroscopy focuses on the study of molecules in gaseous state using microwave and millimeterwave spectroscopy with subsequent theoretical analysis to obtain extremely accurate molecular structure and electrodynamical parameters having atmospheric and ecological impact.

Study and application of molecular recognition in analytical chemistry

Novel receptors are designed for development of optical and electrochemical sensors and novel sorbent materials for high performance chromatography. Medicinally oriented research deals with development of efficient transport systems for polar compounds and ions. Membrane transport systems for cations and anions are designed and tested (e.g. for chloride anion - for cure of cystic fibrosis). Design of novel receptors is based on application of modern quantum chemistry approach

Physical Chemistry

Statistical thermodynamics on model systems, combinations of simulation methods with theoretical approaches are applied to characterise pure gases and liquids and their mixtures in connection to state behaviour, thermodynamic properties, and phase equilibria. Calculations for complex systems are of industrial importance.

Experimental methods are employed for the study of the transport of gases and vapours through polymeric membranes. Methods for experimental study of phase equilibria are used for the description of the distribution of substances in the environment. Theoretical methods includestatistical thermodynamics of fluids and molecular simulations.

Engineering processes

The research is focused on classical engineering problems of various aspects of mixing and flotation operations,homogeneous and heterogeneous catalytic reactions and reactors, mass transfer in liquid and gas systems involving design of industrial absorbers and distillation packed columns. This area is aimedat general aspects of process engineering including theapplications of mathematical modellingof the nonlinear dynamical behavior of chemical reactors.

The research in the field of measurements includes development of chemical sensors and automatic analyzers for chemical industry and environmental protection.The aim the project Chemical robotics (chobotics) is the design and synthesis of the structured particulate entities that can selectively chemically process the molecules and either accumulate or release the product.

Faculty of Environmental Technology

Technology and Utilization of Petroleum and Alternative Fuels

Research is focused on transport and storage of crude oil, evaluation of lubricating oils, quality improvement ofmotor fuels, development and optimization of procedures for a detailed analysis of crude oils, crude oil fractions and products. Detailed analyses of gasoline, middle distillates and high-boiling petroleum fractions are curried out using GC, HPLC,LSC,MSand NMR. Properties of alternativemotor fuels, mainly bioethanol, biobuthanol, fatty acid methyl esters andfractions from Fischer-Tropsch synthesisare evaluated. Besides standard exhaust emissions (C_xH_y,CO, NO_xand particulate matter), emissions of individual types of hydrocarbons (including aromatics, polyaromatics and aldehydes) are also measured at the combustion of liquid as well as gaseous motor fuels. Decomposition of waste plastics into fuels and petrochemicals is another research topic studied.

Natural gas, biomass and air protection

Research of physical and transport properties of natural gas under high pressure. Modelling of pipeline and gas storage accidents. Research of the pipe corrosion. Development of new methods for natural gas drying using water absorption in glycols or adsorption on silica based adsorbents under elevated pressure. Desulfurization of natural gas using solid sorbents, natural gas odorization using sulphur free compounds. Purification of biogas, CO₂-separation from biogas. Biomass and waste gasification and pyrolysis using pilot units with stationary and fluidized bed. Analysis of solid, liquid and gaseous products of pyrolysis and gasification. Removal of volatile organic compounds from the emission aerosols using catalytic combustion, bio-filtration and adsorption on activated carbon and zeolites. Applications of adsorbents for hydrogen sulfide, ammonia, formaldehyde and volatile organic compounds removal from waste gases and flue gases.

Power Engineering

Desalination and purification of industrial, process and drinking water is accomplished by sorption processes, using of membranes and ion exchangers. Removal and recovery of metals from waste water streams is carried out by means highly selective ion exchangers, selective sorbents, biosorbents and composites. Corrosion protection research is oriented to practical material problems in fuel and power industry. Research methodology includes application of acoustic emission, electrochemical noise and electrochemical impedance spectroscopy. Research of biomass as a source of heat and energy is focused on increase boiler integrity and lifetime by preventing construction material corrosion from alkali, chlorine and sulfur compounds being present in the flue gas.

Water Technology and Environmental Engineering

The research is focused on the biological treatment of municipal and industrial wastewater; nutrient removal, membrane bioreactor, mathematical modeling, anaerobic treatment.

Anaerobic digestion process intensification, biological biogas desulphurization, minimization of sludge production, integration of aerobic and anaerobic processes, biohydrogen production.

Physical-chemical procedures for the removal of specific pollutants, advanced oxidation processes, membrane filtration and separation, heavy metals precipitation etc.

Removal of priority pollutants from water (e.g. air stripping and chemical processes), degradation of harmful organic compounds in water by pulsed corona discharge.

Advanced water analysis, activity and physiology of bacteria, biological degradability of organic pollutants in waters under aerobic and anaerobic conditions.

Contaminated soil monitoring and treatment

Contaminated soil and groundwater presents serious problem in theCzechRepublicnowadays. Significant soil pollution can mainly be found in the large cities and industrial areas. The localities with soil pollut, ion mostly, belong to the so called „old pollution sites“ or „past environmental burdens“, i.e. the sites where contaminants were accumulating in soil for a long time period in the past and the pollution could not be treated until now. The main activities in thus field include development of new soil remediation techniques and increasing efficiency of the techniques, which are currently in use (the research effort is directed to the following techniques: soil flushing, soil vapour extraction, phytoremediation, membrane separation, in-situ chemical oxidation, electrokinetic remediation, and reactive barriers, development of soil analysis methods and developments of terrestrial ecotoxicological tests (the tests, which can be performed directly on the soil samples).

Faculty of Chemical technology

Department of Inorganic Chemistry

Coordination chemistry (synthesis of coordination compounds, characterization of complexes by electrochemical and spectroscopical methods, correlation between electronic structure and reactivity)

Optoelectronics (thin optical layers - optical waveguides in dielectric materials, ion implanted optical layers, sol-gel layers, bulk optical glasses, technique: thermal and electric field Ion-exchange process, Ion-implantation, Sol-gel Methods: mode spectroscopy, optical spectroscopy, optical microscope)

Oxide materials (influence of titanium dioxide on the thermal and light stability of polymers, initiation systems and materials for detonation tubes, disposal wastewater after production of primary explosives, insulation of conductors)

Semiconductors (growth of epitaxial layers of wide bandgap semiconductors (nitrides and oxides) for microelectronic and spintronics applications, ion implantations of wide bandgap semiconductors for spintronic applications, study of transport and magnetic properties of semiconductors, characterizations of thermodynamic properties of oxides and nitrides systems, oxide thermoelectric for recuperation of thermal energy)

Superconductors (preparation of the high-Tc cuprate superconductors by both conventional

solid state reaction and sol-gel method, preparation of thin films by spin coating, measurement of electric and magnetic characteristics

Department of Inorganic Technology

Inorganic Technologies (kinetics of raw materials dissolution, chemical reactors modelling and design, new catalysts development and testing, mass transfer)

Special Technologies (electrochemical polishing, electroplating, activated titanium electrodes, non-oxidative aromatization of methane, inorganic membranes for gas and vapour separation, microstructural supports, extraction separation of metals, electrodeionization, gas detectors)

Environmental protection (denitrification, ferrate preparation, electrodialysis, coagulators, high-temperature desulphurisation of flue gases, photocatalytic degradation, heavy metals removal)

Fuel cells (catalyst support, membranes for fuel cells, catalyst and catalyst support development and characterisation)

Department of Metals and Corrosion Engineering

High-temperature materials

Nanocrystalline light alloys

Hard surface layers

Corrosion of metallic materials

Metallic biomaterials

Metals recycling

Department of Glass and Ceramics

Development of new types of glass and ceramics – biomaterials for dental and surgical purposes, construction ceramics, glasses for waste immobilization, lead-free crystal glass, fast ion conducting glasses, flexible glasses for membranes in fuel cells, glasses and layers for photonics and for space telescopes, refractory fibrous composites, alkali-activated inorganic binders (geopolymers), immobilisation industrial waste in geopolymers

Transport and colloid-chemical phenomena in ceramic technologies, calculation of micromechanical properties of composite and porous materials

Physical and mathematical modelling of glass melting processes and furnaces

Chemical durability of glasses, mathematical modelling of glass corrosion

Functional layers prepared by biomimetic or sol-gel method (bioactive, chemically durable, photoactive, antibacterial)

New applications of electron microscopy and micro-analytical methods for the assessment of inorganic materials and for the analysis of solid surfaces

Modelling of glass structure (ab initio methods, molecular dynamics)

Department ofSolidStateChemistry

Application of X-ray diffraction methods in pharmaceutical industry (polymorphism, cocrystals, structure solution from both powder and single crystal data, phase analysis, software development)

Applied mineralogy (zeolites, geopolymers, hydrotalcites)

Migration of heavy metals in the environment

Department of Organic Chemistry

Design and synthesis of super- and supramolecular structures (calixarenes, liquid crystals).

Organocatalysis and their utilization.

Micellar catalysis, synthesis and application.

Preparation and utilization of fluoroorganic compounds.

Heterocyclic compounds, synthesis, reactivity and materials application.

Chirality, photochemistry and quantum chemistry of heterocyclic systems.

Studies of reaction mechanisms by quantum chemistry methods.

Synthesis of DNA adducts and their utilization in DNA diagnostics.

Department of Organic Technology

Chemical technology (crude oil fractions processing, ethylene pyrolysis, rubber additives, reactive distillation, fine chemicals production, process design and the process scale-up, chemical technology risk and safety assessment)

Reactor modelling and reactor engineering (pyrolysis, trickle bed reactors, reactive distillation units.)

Catalysis (development of highly selective tailor-made catalysts, asymmetric and regioselective catalysis, applied catalysis in fine chemistry, fundamental catalytic research, green catalysis)

Pharmaceutical technology (optimisation, scale-up and control of manufacturing solid pharmaceutical dosage forms, assessment of pharmaceutical active mixtures homogeneity and segregation, validation of cleaning processes)

Applied physical chemistry (transport phenomena in porous media, including zeolites and other ordered structures modelling and characterisation)

Materials chemistry (nanotechnologies in preparation of active and multifunctional organised structures, noble metal active species and their physical and functional characterisation.) Organic chemistry (fine chemicals for pharmaceuticals, food additives, agrochemicals, perfumes and flavours.)

Computational chemistry (stochastic optimisation methods, artifitial neural networks, ab inito and other approximate theories for description of active site-reactant interactions, computer graphics in chemistry, computer aided technology tools such as Aspen.)

Environmental chemistry (wet oxidation processes, environmental photooxidation, waste water treatment).

Department of Polymers

Development of biodegradable materials based on polyhydroxybutyrate (PHB), polylactic acid (PLLA) and copolyesters derived from PET waste.

Synthesis and modification of aliphatic polyamides, polyesteramides and polyesters.

Polyimide based materials for separation processes.

Thermally resistant materials based on polysiloxanes.

Development of catalytic systems for olefin polymerization.

Synthesis of tailor-made polymers by controlled polymerizations.

Polymer nanocomposites.

Evaluation of additives for polymers.

Rubber compouding.

Rubber vulcanization and covulcanization (including covulcanization with plastics).

Degradation and stabilization of plastics and rubbers.

Polymer blends and composites, compatibilization effects.

Analysis of polymeric materials.

Recycling and processing of polymeric waste.

Department ofSolidStateEngineering

Mixed oxides termodynamical properties and equlibrium in oxide systems

Nitrides of III. element subgroup for aplication in electronics and optoelectronics

Modification of thin metal films on semiconductors (focused on ohmic contacts)

Preparation and study of Schottky contacts

Preparation and study of optical waveguides

Technology of thin film preparation by pulsed laser deposition (PLD)

Chemical sensors and their electrophysical parameters

Semiconducting properties of corrosion layers in nuclear fuel cells

Electrophysical material parameters (focused on semiconductors)

Surface morfology of selected polymers after biodegradation

Electric and dielectric properties of thin polymer films

Biocompatibility of modified polymers

Electric and dielectric properties of thin polymer films

Laboratory of Inorganic Materials

Mechanisms, modeling and new conceptions of glass-melting processes

Electrochemical processes in glass melts

Special glasses for photonics

Ceramic materials for dental applications

Department of Chemical Technology of Monument Conservation

Application of natural and/or synthetic polymers for conservation of organic or inorganic materials of monuments, effect on properties and ageing

Materials for copies (artificial stone)

Study of methods for monuments research (chemical and physical testing)