Department of Analytical Chemistry

Granting Departments:	Department of Analytical Chemistry
Study Programme/Specialization:	Chemistry ( in Czech language )
Supervisor:	prof. RNDr. Petr Bouř, CSc.

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Understanding of conformational behavior of biomolecules is important in biology and medicine. Raman optical activity is a modern spectroscopic method, very suitable for studies of the structure in water solutions. However, the interpretation of the spectra is dependent on their modeling using quantum-mechanics and molecular-dynamics simulations. This is difficult especially for large and complex molecules, such as nucleic acids. To advance the methodology, we will measure spectra of model polynucleotides and find the relation between spectral intensities and the structure and dynamics.

Department of Chemical Engineering

Granting Departments:	Department of Chemical Engineering
Study Programme/Specialization:	Chemical and Process Engineering ( in Czech language )
Supervisor:	prof. Dr. Ing. Juraj Kosek

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Energy decarbonisation is one of the biggest technological and social challenges of the coming decades. The ability to efficiently and safely store large amounts of electricity produced by intermittent renewable sources is an essential prerequisite for securing the increasing energy needs of our societies. Flow batteries represent a promising alternative to today's more widespread solid-state batteries based on Li-ion. However, their broader commercionalization is still obstructed by several techno-economical challanges such as low energy density, high cost of electrolytes and battery stacks. Within this dissertation student will research and develop strategies towards increase of energy and power density of flow batteries using both organic and inorganic redox active species. This will be apporached by various ways including use of electrolyte additives, suspension flow batteries and solid-state capacity boosters with redox mediation. Also the possibility of flow battery hybridization with metal deposition or gas phase electrodes will be thouroughly studied, both experimentaly and theoretically using state-of-art characterization devices and methods. The output of the doctoral thesis will be not only a series of publications, but also practical knowledge leading to the improvement of flow battery-based technologies with regard to energy density, efficiency and durability. The doctoral student will collaborate on the project not only in a team of doctoral students and post-docs at our workplace, but also with partners from several companies and universities. Info: tel. 220 44 3296, doors: B-145, e-mail jkk@vscht.cz, web http://kosekgroup.cz/en

Granting Departments:	Department of Chemical Engineering
Study Programme/Specialization:	Chemical and Process Engineering ( in Czech language )
Supervisor:	prof. Ing. František Štěpánek, Ph.D.

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Fixed dose combinations (FDC) are drug products containing two or more active pharmaceutical ingredients whose combined therapeutic effect has been proven to be superior to that of individual components. Numerous clinical studies show significantly improved life expectancy of patients using FDC compared to their individual counterparts, especially in the cardiovascular area. For large therapeutic areas, it is common to develop FDCs e.g. in the form of bi-layer tablets for the most prescribed combinations of drugs and their strengths, e.g. candesartan and amlodipine. However, smaller, or more marginal patient cohorts are not served by this approach. The aim of this project is to develop and implement novel manufacturing concepts based on the post-mixing of mass-produced single-component subunits (e.g. minitablets), and thus achieve flexibility for small batch manufacturing of FDC products with a broader range of dosage strength combinations and/or interchangeable active ingredients.

Granting Departments:	Department of Chemical Engineering
Study Programme/Specialization:	Chemical and Process Engineering ( in English language )
Supervisor:	prof. Dr. Ing. Tomáš Moucha

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The efficiency of new biotechnology and pharmaceutical products manufacture also depends on a suitable bioreactor selection. In the design of an optimal bioreactor, they key parameters are the maximum yield of a primary product and, simultaneously, the lifetime of the used microorganisms. The aim of the doctoral study is to compare the design parameters (transport characteristics such as volumetric mass transfer coefficient, gas hold-up and energy dissipation intensity) of three types of the most commonly used bioreactors. The results will be used to characterize the differences and similarities of specific types of bioreactors in terms of gas distribution, mass transfer and mixing depending on the total energy supplied to the system. Transport characteristics will be obtained experimentally for model batches, which will be designed based on physical properties of real broths. The work is intended as the cooperation of UCT Prague (supervisor's workplace) with ICPF Prague (consultant's workplace) and appropriatley complements the second PhD topic offered by the consultant. Both cooperating workplaces are equipped by necessary facilities i) mechanically stirred reactor, ii) bubble column and iii) air-lift reactor. All bioreactors are adapted to measure transport characteristics by the same methods, therefore the results will be comparable. Requirements for an applicant: master degree in chemical or mechanical engineering, organic technology, biotechnology etc.; ability for teamwork; systematic and creative approach to scientific problems; interest in experimental work

Granting Departments:	Department of Chemical Engineering
Study Programme/Specialization:	Chemical and Process Engineering ( in Czech language )
Supervisor:	prof. Ing. František Štěpánek, Ph.D.

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Active pharmaceutical ingredients (APIs) in high-dose tablets (e.g. metformin, ibuprofen) would benefit from as little dilution by excipients as possible to keep the tablet weight down, while maintaining processability (bulk density, flow behaviour, compressibility, etc.). Co-processing is a rapidly emerging approach that aims to combine the API with a small amount of excipient while achieving large differences in processability, usually by the modification of surface properties, particle size and morphology. The aim of this project is to explore co-processing concepts for several chosen APIs based on both dry and wet routes, and to demonstrate that co-processed APIs can be manufactured in a scalable and reproducible manner. The ultimate aim is to utilise co-processes APIs in direct compression, i.e. the manufacturing of high-dose tablets without any granulation step.

Granting Departments:	Department of Chemical Engineering
Study Programme/Specialization:	Chemical and Process Engineering ( in English language )
Supervisor:	prof. Dr. Ing. Tomáš Moucha

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CO₂ capture belongs to frequent industrial needs, both in the cases of low concentration CO₂ removal from waste gases and in the cases of main process streams, e.g., in hydrogen production, when high CO₂ amount/concentration is to be removed. Just the last example represents the process, which the PhD thesis will be focused to. In the premises of Unipetrol company, the CO₂ capture unit is presumed to be permanently optimized. In accordance with the needs of the industrial partner, the experimental research goals will involve i) durability / degradability of the solution currently used in the process, ii)absorption efficiencies and selectivities (H₂S/CO₂) of new absorbents and iii)the influence of low concentration admixtures, e.g., Fe, Ni and V metals, on the CO₂ capture efficiency. The PhD student will acquire valuable experience of industrial area life because he/she will be able independently act in the Unipetrol premises, will cooperate with industrial research department UniCRE and will find here both well-equipped laboratories and experienced consultants.

Granting Departments:	Department of Chemical Engineering
Study Programme/Specialization:	Chemical and Process Engineering ( in Czech language )
Supervisor:	Ing. Ondřej Kašpar, Ph.D.

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Granting Departments:	Department of Chemical Engineering
Study Programme/Specialization:	Chemical and Process Engineering ( in Czech language )
Supervisor:	Ing. Denisa Lizoňová, Ph.D.

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The main objective of this Ph.D. project is to develop highly organized cell culture models of the human respiratory tract, which can be used for studying systemic drug delivery through inhalational route. Specific Objectives: 1. Development of an in vitro alveolar air-liquid interface model using alveolar cell lines to study drug absorption and particle translocation through the alveolar barrier. 2. Establishment of an in vitro tracheobronchial (TB) model using TB epithelial and goblet cell lines to investigate drug nanocrystal permeation and retention in the mucus barriers. 3. Characterization of drug absorption, translocation, and mucus penetration properties of aerosolized drug nanocrystals using the developed in vitro lung models. 4. Optimization of nanocrystal size and surface chemistry (in collaboration with other research team members) to enhance drug absorption, minimize macrophage uptake, and improve mucus penetration for efficient systemic delivery. Apart from the research itself, the student will have the opportunity to collaborate within a multidisciplinary research team and present and publish their research

Granting Departments:	Department of Chemical Engineering
Study Programme/Specialization:	Chemical and Process Engineering ( in Czech language )
Supervisor:	prof. Ing. František Štěpánek, Ph.D.

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Injectable depot systems (also called Long Acting Injectables -- LAIs) represent an increasingly popular class of drug delivery systems that offer convenience for the patients, good adherence to medication, avoidance of side effects such as gastric irritation, and theoretically 100% bioavailability. However, there are no established methods for in vitro characterisation of drug release from LAI, or for their bioequivalence testing or in vivo-in vitro correlations. Also, there is a need for accelerated in vitro models, especially for LAIs that last for several months under in vivo conditions. Drug release from LAI depots comprises several elementary steps such as particle dissolution, drug diffusion and enzymatic conversion in the surrounding tissues, drug absorption into systemic circulation, and drug elimination. The aim of this project is to develop and test a series of in vitro methods for the characterisation of LAI, which can be based e.g. on hydrogel matrices, hollow-fibre membrane modules, or 3D cell cultures (artificial muscles). The objective will be to test the reproducibility and bio relevance of such models, as well as their incorporation into a typical workflow of a pharmaceutical R&D laboratory.

Granting Departments:	Department of Chemical Engineering
Study Programme/Specialization:	Chemical and Process Engineering ( in Czech language )
Supervisor:	Ing. Viola Tokárová, Ph.D.

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Granting Departments:	Department of Chemical Engineering
Study Programme/Specialization:	Chemical and Process Engineering ( in Czech language )
Supervisor:	Ing. Viola Tokárová, Ph.D.

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Granting Departments:	University of Palermo Department of Chemical Engineering
Study Programme/Specialization:	Chemical and Process Engineering ( in English language )
Supervisor:	prof. Dr. Ing. Tomáš Moucha

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The volumetric mass transfer coefficient (kLa) plays a crucial role in industrial design in the case of the process controlled by gas–liquid mass transfer. Prediction of kLa is nowadays mostly based on literature correlations. Our research goal is to establish suitable kLa correlations for different types of devices that would be based on the experimental dataset. The PhD thesis aim at the comparison of various gas-liquid contactor types from the viewpoint of their mass transfer efficiency. The suitable correlations will be developed that would be viable for mechanically agitated gas–liquid contactors and also for pneumatically agitated gas–liquid contactors such as airlift reactor.

Granting Departments:	Department of Chemical Engineering
Study Programme/Specialization:	Chemical and Process Engineering ( in Czech language )
Supervisor:	Ing. Ondřej Kašpar, Ph.D.

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Granting Departments:	Department of Chemical Engineering
Study Programme/Specialization:	Chemical and Process Engineering ( in Czech language )
Supervisor:	Ing. Denisa Lizoňová, Ph.D.

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This PhD project will focus on the design, preparation, and optimization of an aerosol drug nanocrystal fabrication process as a promising strategy for systemic delivery of poorly soluble low molecular weight drugs via the inhalation route. With a primary focus on nanocrystal preparation and aerosolization, the research aims to develop efficient techniques for the production of inhalable drug nanocrystals. The study will investigate different methods of nanocrystal preparation (wet milling, continuous precipitation) and evaluate their effectiveness in producing stable monodisperse nanocrystals that allow for better drug dissolution and thus higher bioavailability. In addition, the research will focus on the development and validation of aerosolization devices to ensure optimal drug delivery of nanocrystals. Through this research, the thesis aims to contribute to the development of non-invasive drug delivery methods, which will ultimately facilitate the introduction of new therapeutic agents into clinical practice. The student will learn techniques for the preparation and characterization of nanocrystals, the preparation and characterization of aerosols, and other methods necessary for the research project. In addition, the student will have the opportunity to collaborate within a multidisciplinary research team and present and publish their research.

Granting Departments:	Department of Chemical Engineering
Study Programme/Specialization:	Chemical and Process Engineering ( in Czech language )
Supervisor:	Ing. Viola Tokárová, Ph.D.

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Granting Departments:	Department of Chemical Engineering
Study Programme/Specialization:	Chemical and Process Engineering ( in Czech language )
Supervisor:	prof. Ing. František Štěpánek, Ph.D.

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Permeation of small molecules across lipid bilayer lies at the essence of physiological processes such as cell homeostasis or application processes such as drug delivery. For a long-time, pemeation has been considered a unary property of the permeant, but recent experimental evidence suggests that non-trivial interactions can occur during the co-permeation of multiple solutes simultaneously. Both acceleration and retardation of permetaion has been observed, and the equilibrium water-lipid partitioning coefficient has been affected as well. The aim of this project is to understand the underlying mechanisms that govern solute interaction during co-permeation across lipidic bilayers using computational methods. Using a combination of Molecular Dynamics and appropriate mean-field based approaches, hypothesis regardding co-permeation and co-partitioning will be tested. Specifically, the “crowding out” and “crowding in” hypotheses of co-permeation will be explored computatinoally. The knowledge gained in the simulations will be used for the rational design of co-permeants, for the explanation of potential drug interactinos, and for establishing engineering principles of liposomal formulations.

Granting Departments:	Department of Chemical Engineering
Study Programme/Specialization:	Chemical and Process Engineering ( in Czech language )
Supervisor:	prof. Ing. František Štěpánek, Ph.D.

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Liposomes are spherical vesicles composed of a phospholipid bilayer surrounding an aqueous cavity. Liposomes can be used as drug carrier systems, but their capacity is limited by the thermodynamic solubility of the encapsulated substance in the aqueous phase and its partitioning into the lipidic membrane. For this reason, the practical applications of liposomes are not as numerous as they could be. The aim of this project is to develop and demonstrate a method of substantially increasing the drug carrying capacity of liposomes and make it independent of thermodynamic solubility of the compound. Strategies for achieving these goals will include simultaneous liposome formation and substance crystallisation from a supersaturated solution either by cooling or by solvent evaporation or building the liposomes around a concentrated nanosuspension of the drug, or hydration of a solid dispersion of the drug in a lipidic matrix. Once such high-load liposomes are formed, they will be tested for bioavailability enhancement of poorly soluble or enzymatically degradable drugs, for side effect elimination of drugs that irritate the GI tract, or for drug application by injection. Furthermore, such liposomes will be used as miniature reservoirs that make it possible to control chemical reaction kinetics in an ON/OFF manner thanks to the reversible phase transition of the membrane.

Granting Departments:	Department of Chemical Engineering
Study Programme/Specialization:	Chemical and Process Engineering ( in English language )
Supervisor:	prof. Ing. Michal Přibyl, Ph.D.

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Microfluidic devices are characterized by a large surface-to-volume ratio. This can be used in the efficient separation of special chemicals using extraction, membrane and other processes. The separation of optically active substances, important pharmaceutical products or circular economy intermediates is a challenge for contemporary chemical engineering. Mathematical modeling can lead to a better understanding of the complex reaction-transport phenomena in such devices and to the design of efficiently operating microfluidic reactors and separators. The main goals of the proposed PhD project are: description of the kinetics of reactions catalyzed by free and/or immobilized enzymes in microreactors, development of a mathematical-physical description of mass and momentum transport in microseparators with an imposed electric and/or magnetic field, optimization of modular microreactors-separators in order to achieve a high degree of conversion and high separation efficiencies. The models will be studied using approximate analytical techniques and numerically using the COMSOL program. Our laboratory is equipped with powerfull workstations and PCs. It is assumed that the doctoral student will be involved in grant projects and active participate at international scientific conferences.

Granting Departments:	Department of Chemical Engineering
Study Programme/Specialization:	Chemical and Process Engineering ( in English language )
Supervisor:	prof. Dr. Ing. Tomáš Moucha

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In biotechnologies, batch processes are often used, in which living cultures/biomass are used. Metabolites produced by culture are often poisonous and can damage the culture itself, as an example of which can serve ethanol fermentation. In periodic processes, the initial periods including sterilizing, nutrient dosing, etc., used to be time consuming, financially burdening. Therefore, it is desirable to dedicate an effort to develope continuous performance of such processes. One of the operations ensuring the process continualization can be membrane separation. This case brings the necessity of two membranes modules: i) microfiltration to separate solid particles-biomass and ii) pervaporation to separate primary product of fermentation, e.g., ethanol, as mentioned above. The goal of this work is to experimentally develop two step membarne separation technique, including microfiltration and pervaporation, to be prepared for an interconnection with a fermenter. THe development will be conducted from the viewpoint of chemical engineering. The reached separation parameters (selectivity, permeability) will be investigated in dependency on the process parameters (pressure, flowrate, temperature, feed composition). Chemical engineering quantities (membrain polarization module, mass transfer coefficient,...) will be used to describe these dependencies. At the workplace the new membrane modules are available, which were purchased for the purpose of this development. The PhD student will get familier both with industrial membrane module and with the custom made one. In addition to being familiar with modern technologies introduced in industry, the PhD student will also work in the team of students and academic staff who are experienced in industrial cooperation. PhD study will prepare the student to obtain either qualified working position in industry or to be able systematically conduct further research from the viewpoint of qualified chemical engineer. Further information Assoc. Prof. Tomáš Moucha, UCT Prague, building B, room T02, email: tomas.mooucha@vscht.cz

Granting Departments:	Department of Chemical Engineering
Study Programme/Specialization:	Chemical and Process Engineering ( in Czech language )
Supervisor:	doc. Ing. Jitka Čejková, Ph.D.

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Microbial communication pathways play a crucial role in various ecological and biotechnological processes. However, studying these pathways can be challenging, particularly when signals are unknown or consist of unstable mixtures. Traditional methods necessitate prior knowledge of the signaling substance, which may not always be available. To address this limitation, this dissertation proposes a novel approach: encapsulating small populations of microorganisms within semi-permeable microcapsules. These capsules serve as miniature vivaria, enabling live microbial cultures to communicate via chemical signals while preventing physical escape or overgrowth by competing microbes. The capsules, designed with core-shell structures and embedded magnetic particles, offer remote manipulation and recovery capabilities. By controlling the permeability of the shell, the dissertation systematically investigates the role of individual chemical species in microbial communication. This innovative approach offers unprecedented capabilities, including the ability to emit or absorb multiple chemical signals, analyze signal concentration gradients, pre-condition microorganisms, and maintain host status while sensing microbial presence. Moreover, it facilitates the study of multispecies interactions within complex environments. Overall, the dissertation demonstrates that microcapsule vivaria represent a promising tool for uncovering the mysteries of microbial communication pathways, with implications for ecology, biotechnology, and beyond.

Granting Departments:	Department of Chemical Engineering
Study Programme/Specialization:	Chemical and Process Engineering ( in Czech language )
Supervisor:	Ing. Alexandr Zubov, Ph.D.

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Dnešní doba klade stále větší nároky na technologie pro vysokokapacitní mobilní úložiště elektrické energie, jež jsou nezbytná pro lepší využití obnovitelných zdrojů energie, budování chytrých elektrických sítí a rozšíření elektromobility. V úložištích energie se na různích úrovních projevuje důležitost heterofázové morfologie. Příkladem může být vnitřní porézní struktura membrán a elektrod, či dendrity vznikající u jejich povrchu. Tato práce se zabývá ději ovlivněnými morfologií v rámci úložišť energie. Příkladem takového jevů může být právě růst dendritů – útvarů o rozličné morfologii vznikajících elektrodepozicí kovu na povrchu elektrod. Dendritické útvary snižují životnost i kapacitu baterie a mohou vyústit v přehřívání a zkrat článku. Práce je teoretického charakteru, bude tedy realizována primárně skrze nástroje matematického modelování.

Granting Departments:	Department of Chemical Engineering
Study Programme/Specialization:	Chemical and Process Engineering ( in Czech language )
Supervisor:	prof. Dr. Ing. Juraj Kosek

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Agglomeration and fouling of particles are the undesired phenomena in many polymerization reactors, e.g., in emulsion, suspension, slurry and gas-dispersion processes. These undesired phenomena negatively affect the quality of products and can even cause shut-down of polymerization processes due to fouling of heat transfer surfaces and loss of fluidization. This PhD thesis will focus primarily on catalytic polymerization of olefins in liquid-dispersion (slurry) and gas-dispersion (fluidized or stirred-bed) reactors. Qualitative theoretical explanation of phenomena causing or affecting the agglomeration/fouling is available, but this explanation is scattered in various branches of science. Therefore the first goal of PhD thesis will be the systematic organization of physico-chemical picture involving particle-particle, particle-wall and particle-fluid interactions. The considered description will involve van der Waals interactions, chain entanglement dynamics, effect of swelling on elastic modulus and particle collision dynamics, electrostatic charging of particles, osmotic stabilization of dispersions, lubrication forces, turbulent mixing conditions, effect of particle size distribution and particle surface texture, heat transfer effect, liquid bridges and thermodynamics of species sorption. For the quantitative understanding of agglomeration and fouling processes, we need the conduct series of well-designed systematic experiments aiming at: (i) measuring the dynamics of agglomeration / fouling in reactors, (ii) characterization of particle and dispersion mixture properties, and (iii) characterization of particle-particle, particle-wall and particle-fluid interactions. In this respect, the laboratory is equipped with all the required equipment involving mixed reactor, AFM, micro-CT, DSC, TD-NMR, rheometry, sorption/diffusion/swelling measurements, digital image processing etc. This PhD project is primary experimental, but the student will conduct also limited DEM (discrete element method) modeling enabling the testing of various hypotheses. The outcomes of PhD thesis will have a broad impact both to fundamental science (experimental studies and systematic data are scarce) and to practical applications (mitigation strategies suppressing unwanted phenomena in agglomeration and fouling). Prospective PhD student is expected to spend a term in some European laboratory with similar research interests and to take some responsibility for the contractual industrial research. Info: phone 220 44 3296, office B-145, e-mailjkk@vscht.cz, webhttp://kosekgroup.cz

Granting Departments:	Department of Chemical Engineering
Study Programme/Specialization:	Chemical and Process Engineering ( in Czech language )
Supervisor:	prof. Ing. František Štěpánek, Ph.D.

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Injectable depot formulations represent a rapidly emerging class of drug delivery systems that offer convenience for the patients, good adherence to medication, avoidance of side effects such as gastric irritation, and theoretically 100% bioavailability. Depot systems often have the form of a suspension of drug of prodrug particles in an aqueous vehicle that also includes stabilisers, viscosity modifiers, tonicity agents and other components. The drug release from intramuscular depots is a non-trivial process that includes particle surface dissolution, diffusion within the depot and the surrounding tissue, enzymatic conversion of the prodrug to the parental drug, absorption into systemic circulation, and eventually biodistribution and elimination from the body. There is an acute need for robust and physiologically relevant mathematical models of drug release from depot systems to enable rational formulation decisions such the effect of particle size distribution or the overall applied dose on the time-dependence of drug plasma concentration in the patient. The aim of this project is to develop, validate and apply such models in collaboration with an industrial partner.

Granting Departments:	KU Leuven, Belgium Department of Chemical Engineering
Study Programme/Specialization:	Chemical and Process Engineering ( in Czech language , Double Degree )
Supervisor:	prof. Ing. Petr Kočí, Ph.D. prof. Ivo Vankelecom

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Membrane-based gas separation technology has contributed significantly to the development of energy-efficient systems for natural gas purification. Also CO2 removal from biogas, with CO2 contents exceeding 40% has more recently known rapid growth and development. Major challenge of polymer membranes for gas separation is related to their susceptibility to plasticization at high CO2 partial pressures. CO2 excessively swells the polymer and eases the permeation of CH4, thus reducing the selectivity. Membrane crosslinking is one of the best ways to prevent the plasticization. Mixed matrix membranes (MMMs), consisting of fillers homogeneously dispersed in a polymeric matrix aim at combining the processibility of polymers and the superior separation properties of the porous fillers. Metal-organic frameworks (MOFs) are such materials which have attracted considerable attention due to their tailorable functionality, well-defined pore size, pore tunability and breathing effects. MMMs for biogas upgrading will be prepared with increased permeabilities by choosing proper MOF/polymer combinations and modifying the thermal treatment, employing core-shell MOF materials with high bulk porosity and a selective shell layer.

Granting Departments:	Department of Chemical Engineering
Study Programme/Specialization:	Chemical and Process Engineering ( in Czech language )
Supervisor:	prof. Ing. František Štěpánek, Ph.D.

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Adsorbents are porous materials with a high internal surface that are capable of reversible and selective accumulation of solutes in their pores. Adsorbents are typically used for industrial separation or purification processes, but they can also be applied as sensors to accumulate an analyte, or as drug delivery systems to release a previously loaded bioactive substance. One limitation of adsorbents is that being based on weak non-covalent interactions, the solutes can spontaneously desorb when the adsorbent passes through an environment with lower bulk concertation of the solute, or when competing solutes are present. The aim of this project is to develop adsorbents coated by a phospholipid membrane that will act as a gating mechanism to allow temperature controlled ON/OFF diffusion depending on the phase transition of the lipid bilayer. To enable manipulation with such adsorbents, they will also contain magnetic nanoparticles, which can simultaneously act as susceptors for radiofrequency heating. Thus, solute accumulation or release from the adsorbents can be temporally and spatially controlled from a remote source. Such nano-devices will be used for collecting solutes from complex microenvironments such as biological tissues of biofilms, and for drug delivery and controlled release to such environments.

Granting Departments:	Department of Chemical Engineering
Study Programme/Specialization:	Chemical and Process Engineering ( in Czech language )
Supervisor:	prof. Ing. František Štěpánek, Ph.D.

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Dried nanocrystalline suspensions of poorly soluble active pharmaceutical ingredients (APIs) have been shown to be superior to amorphous solid dispersions in terms of dissolution rate enhancement, stability, excipient dilution, and manufacturing simplicity. The formation of aqueous nanosuspension can be achieved in wet stirred media mills that can be operated in a batch mode during process development and then scaled up to flow-through arrangement either in recirculation or single-pass mode. The suspension can then be easily dried to obtain granular material suitable for direct capsule filling or direct tabletting. The aim of this project is to develop and validate a robust scale-up methodology for the manufacturing of nanocrystal suspensions by flow-though wet milling at the highest possible concentration, subsequent spray during or fluid-bed drying, and processing into a final dosage form (tablets, capsules). For a chosen API, the entire process from raw API to finished products will be demonstrates and the product pharmaceutical performance (stability, in vitro dissolution, in vivo bioavailability) will be evaluated.

Granting Departments:	KU Leuven, Belgium Department of Chemical Engineering
Study Programme/Specialization:	Chemical and Process Engineering ( in Czech language , Double Degree )
Supervisor:	prof. Ing. Petr Kočí, Ph.D. prof. Ivo Vankelecom

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Membrane-based separations currently offer the best strategy to decrease energy requirements and environmental footprint through newly developed solvent resistant nanofiltration (SRNF) or solvent-tolerant nanofiltration (STNF). So-called solvent activation of polymeric membranes involves treatment of an existing membrane by contacting it with solvents or solvent mixtures, which is hypothesized to restructure the membrane polymer through solvatation, increase polymer chain flexibility and organization into suitable structures. This will be verified by systematically treating membranes with different solvents and testing them for the separation of synthetic liquid streams. A high-throughput set-up will be used. Fundamental physico-chemical characterisations of the membranes before and after the treatments will provide insight in the changes at molecular level. The characterization techniques include gas and liquid uptake experiments (diffusivity), PALS (positron annihilation lifetime spectroscopy, to determine free volume element distributions), ERD (elastic recoil scattering, providing elemental analysis in membrane depth profiles), solid state NMR (nuclear magnetic resonance), TGA (thermogravimetric analysis) and DSC (differential scanning calorimetry).

Granting Departments:	Department of Chemical Engineering
Study Programme/Specialization:	Chemical and Process Engineering ( in Czech language )
Supervisor:	prof. Dr. Ing. Juraj Kosek

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Recycling is the most beneficial and eco-friendly way to treat large amount of plastic waste. However, conversely to a public belief, the majority of plastic waste is burned in incineration plants or stored in landfills instead of being recycled. The bottleneck of the plastic waste treatment originates in the pre-separation, as only precisely separated waste can be recycled. Even the incineration process requires the pre-separation of plastics, mainly the removal of polymers containing halogens that could otherwise form harmful gases during combustion. Current methods like manual separation, IR spectroscopy or methods based on density differences aren’t sufficiently effective. The new promising technique, triboelectric separation, is based on the idea that each plastic material reaches different electrostatic charge by tribocharging (charging by friction) and therefore charged plastic mixtures can be separated in electric field. The objective of this Ph.D. project is the establishment of experimental bases (systematic series of data) related to charging and discharging dynamics in powders, which will provide integrated description of these phenomena. The student will also investigate opportunities for control of surface charge and subsequent separation of dielectrics in electric field. The student shall challenge several open problems: (i) relation between ESC and mechanical/chemical properties of materials, (ii) electric charge dissipation, (iii) charging of powders under the conditions simulating real industrial production of industrially important powders, (iv) the effect of charge on fouling, (v) charging for separation and recycling of plastic materials. The project is a pioneering work which is desperately needed and is sufficiently challenging for a student with interest in physico-chemical fundamentals of previously described processes. The student will work with highly qualified Ph. D. students and postdocs in our research group and will also cooperate with our European partners. Our laboratory is well prepared for the research of electrostatic processes (Faraday cup, corona charging, high-voltage separator) and characterization of powder texture and material properties (micro-tomography, atomic force microscopy – AFM). Info: phone 220 44 3296, office B-145, e-mailjkk@vscht.cz, web http://kosekgroup.cz

Department of Mathematics, Informatics and Cybernetics

Granting Departments:	Department of Mathematics, Informatics and Cybernetics
Study Programme/Specialization:	Measurement and Signal Processing in Chemistry ( in English language )
Supervisor:	doc. Ing. Pavel Hrnčiřík, Ph.D.

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In the past decade, there has been a dynamic development of airborne laser scanning of the altimeter of the territory of most European countries, including the Czech Republic. Digital terrain models, which are one of the results of this laser scanning, provide an extremely large amount of detailed information about the nature of the earth's surface within the given territory. Manual analysis of these data sets is very laborious and lengthy and, in the case of examining larger areas, relatively inefficient, especially from the point of view of human labor costs. In this context, machine learning methods offer a promising alternative for solving this very topical problem. This work is specifically focused on the analytical processing of digital terrain models using machine learning methods for the purpose of identifying and classifying the relics of terrain objects created by human activity (use e.g. in archaeology, nature conservation, etc.).

Granting Departments:	Department of Mathematics, Informatics and Cybernetics
Study Programme/Specialization:	Measurement and Signal Processing in Chemistry ( in English language )
Supervisor:	doc. Ing. Dušan Kopecký, Ph.D.

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The proliferation of modern electronics, integrated circuits, microprocessors and communication and computer technology in general brings with it a high risk of disclosing critical information about the infrastructure in which these elements are used. In the extreme case, there may be a leak or takeover of administrative privileges, which can be misused for digital vandalism, disclosure of important information or attacks on the infrastructure itself. One of the very effective and difficult to detect methods of these attacks is the remote eavesdropping on information that is emanated from electronic devices in the form of electric or magnetic fields. With the development of inexpensive radio technology and as a result of readily available libraries and signal processing algorithms, such an attack may no longer be the sole domain of rich, state-sponsored organizations, but may gradually be adopted by the mainstream hacking community and misused for criminal purposes. The aim of this work is to explore the possibilities and develop and test light and flexible protective shields based on modern nanomaterials, which will serve as an effective passive protection of electronic devices against remote eavesdropping. For this purpose, new composite materials based on electrically conductive nanoparticles with magnetic properties will be prepared. The possibilities of their compatibility with the carrier, chemical structure and morphology, mechanical, electrical and magnetic properties and methods and the possibilities of their processing into the required shape and form suitable for use in miniature electronics will be studied. The experiments will also include testing passive shields in simulated and real conditions and evaluating their ability to dampen electromagnetic waves emitted by electronic devices.

Granting Departments:	Department of Mathematics, Informatics and Cybernetics
Study Programme/Specialization:	Measurement and Signal Processing in Chemistry ( in Czech language )
Supervisor:	prof. Ing. Aleš Procházka, CSc.

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The dissertation is devoted to motion kinematics based on multi-channel data analysis using computational intelligence and digital multidimensional signal processing tools both in the time, frequency, and scale domains. The methodology includes discrimination methods, machine learning, and pattern vector recognition tools for data classification and motion signals modelling in engineering and biomedicine. The application is devoted to monitoring of physiological signals, recognition of motion patterns, and gait data evaluation using selected wearable sensors including accelerometers, positioning GNSS satellite receivers, and thermal cameras. Results will enable real time data processing for diagnostics and artificial intelligence treatment.

Granting Departments:	Department of Mathematics, Informatics and Cybernetics
Study Programme/Specialization:	Measurement and Signal Processing in Chemistry ( in Czech language )
Supervisor:	doc. Ing. Jaromír Kukal, Ph.D.

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Granting Departments:	Department of Mathematics, Informatics and Cybernetics
Study Programme/Specialization:	Measurement and Signal Processing in Chemistry ( in English language )
Supervisor:	doc. Ing. Pavel Hrnčiřík, Ph.D.

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The quality of process control of biotechnological production processes used in the pharmacy and food industry is often constrained by the limited possibilities of on-line measurement of key process parameters (e.g. cell concentration, growth rate, production rate, etc.). One possible solution is the use of software sensors to continually estimate the values of key process indicators from on-line measurable process variables. The proposed PhD thesis is focused on the development of hybrid software sensors and data-driven software sensors with dynamically switched structure, that will be able to evaluate the quality of their estimation during the estimation process and continuously adjust the composition of their data inputs, i.e. use a different on-line measured variable or set of variables for each individual phase of the process.

Granting Departments:	Department of Mathematics, Informatics and Cybernetics
Study Programme/Specialization:	Measurement and Signal Processing in Chemistry ( in Czech language )
Supervisor:	doc. Ing. Jaromír Kukal, Ph.D.

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Granting Departments:	Department of Mathematics, Informatics and Cybernetics
Study Programme/Specialization:	Measurement and Signal Processing in Chemistry ( in Czech language )
Supervisor:	Ing. Martin Isoz, Ph.D.

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The work is focused on the application of modern methods of model order reduction (MOR) in engineering practice, including chemical and material engineering. The full order models (FOM) are based on the methods of computational continuum dynamics (both fluids and solids). The FOM-generated data are processed via a posteriori data-driven MOR methods such as proper orthogonal decomposition (POD) or its shifted variant (shiftedPOD). The reduced-order model is prepared either in a standard, projection-based, manner or utilising machine learning. The MOR methodology developed within the dissertation will be applied in a number of engineering-driven optimisation problems.

Granting Departments:	Department of Mathematics, Informatics and Cybernetics
Study Programme/Specialization:	Measurement and Signal Processing in Chemistry ( in English language )
Supervisor:	doc. Ing. Jan Mareš, Ph.D.

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The aim of the dissertation is the design and implementation of a complex system for the analysis of biomedical data. Data for analysis will be provided/measured at the University Hospital of Královské Vinohrady Prague and the Hospital of the Pardubice Region. The system will (i) serve as an auxiliary tool for the specialist (MD) in the objective assessment of the patient's current condition, (ii) enable the analysis of one- and multi-dimensional data (mainly ECG, heart rate, movement data, possibly CT and NMR). The methodology used for the analysis will be based on classical statistical methods (OLR, RF, etc.) and will also use deep learning methods.

Granting Departments:	Department of Mathematics, Informatics and Cybernetics
Study Programme/Specialization:	Measurement and Signal Processing in Chemistry ( in Czech language )
Supervisor:	prof. Ing. Aleš Procházka, CSc.

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The dissertation is devoted to multi-channel data acquisition by selected sensor systems and their processing using specific artificial intelligence tools. A special attention is devoted to sensors for simultaneous data acquisition and the use of wireless communication links for their recording and organization in the selected database system. The associated mathematical processing includes data symmetry evaluation, machine learning application, and pattern recognitiion in engineering and biomedicine. The application is devoted to monitoring of neurological signals, evaluation of motion symmetry, and deep learning application for classification of patterns. Results will enable real time data processing using computational intelligence for dynamic access to records through Internet connection.

Granting Departments:	Department of Mathematics, Informatics and Cybernetics
Study Programme/Specialization:	Measurement and Signal Processing in Chemistry ( in English language )
Supervisor:	RNDr. Mgr. Pavel Cejnar, Ph.D.

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This work concentrates on the processing, reconstruction, and analysis of multidimensional signals, particularly those with significant interfering components. The analysis of mixed chemical samples, utilizing techniques such as mass spectrometry and capillary electrophoresis, generates a vast amount of data, often affected by numerous undesirable physical factors. The objective is to focus on identifying and optimizing suitable statistical and machine learning models. This includes comparing various models and refining them to emphasize the filtering of unwanted components, reconstruction of optimal signals, and direct extraction of significant values. The project involves collaboration with the Department of Biochemistry and Microbiology, leveraging their extensive experience in protein analysis through mass spectrometry.

Granting Departments:	Department of Mathematics, Informatics and Cybernetics
Study Programme/Specialization:	Molecular chemical physics and sensorics ( in English language )
Supervisor:	doc. Ing. Dušan Kopecký, Ph.D.

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The rapid advent of autonomous systems such as robotic assistants, drones or self-driving vehicles has inevitably brought with it an increase in the use of positioning devices, such as microwave sensors, or advanced lidar, radar or radio technology. This also increases the likelihood of the occurrence of undesired interferences of this electromagnetic wave with the integrated circuits of the autonomous device, which may in turn lead to an increased probability of the occurrence of dangerous phenomena, including accidents and loss of life. The aim of this work is therefore to develop new materials for the attenuation of electromagnetic interference and to apply them as protective shields in the operating area of the electromagnetic spectrum of existing positioning systems. The work will focus on the search, synthesis and characterization of suitable electrical and magnetic materials and their nanostructured analogues and the subsequent design, manufacture and testing of new lightweight and flexible shields. Part of the work will also be modelling and evaluation of the shielding efficiency of protective shields in simulated and real conditions of operation of autonomous systems.

Granting Departments:	Department of Mathematics, Informatics and Cybernetics
Study Programme/Specialization:	Measurement and Signal Processing in Chemistry ( in English language )
Supervisor:	doc. Ing. Dušan Kopecký, Ph.D.

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Tactile temperature or pressure sensors are devices used in robotics to evaluate the robot's interaction with other objects. These include, for example, manipulating an object, measuring the slip of a gripped object, determining the coordinates of the position of the object or measuring the magnitude of the force acting on the object. The extreme case is complex tactile systems, the purpose of which is to simulate and replace human touch. The sensors used for these purposes must be sufficiently miniature, sensitive to small changes in pressure, must have favorable dynamic properties and time and operational stability of the parameters. Due to the expected high density of tactile sensors connected in simple applications, there must be the possibility of their operation in the form of sensor arrays and data processing using advanced mathematical and statistical algorithms. Last but not least, the cost of producing them must be reasonable so that they can be easily replaced in the event of wear. The aim of this work is therefore to develop new types of tactile temperature and pressure sensors based on modern nanomaterials, which can be used in experiments with the measurement of temporally and spatially distributed forces acting on the matrix of sensors. Part of the work will be the preparation, characterization and processing of thermoelectric and piezoresistive materials based on organic nanostructured semiconductors and carbon nanostructures. Testing of these substances will include, inter alia, structural, chemical and mechanical analysis and measurement of electrical properties in both direct and alternating electric fields. Selected materials will then be processed into sensitive sensors. Part of this work will also be the design of sensor arrays and their testing and signal processing using advanced algorithms.

Department of Physical Chemistry

Granting Departments:	Department of Physical Chemistry
Study Programme/Specialization:	Molecular chemical physics and sensorics ( in Czech language )
Supervisor:	Ing. Ctirad Červinka, Ph.D.

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Large structural and chemical variability of organic semiconductors raises the need for computational screening of the electronic structure of the bulk phase and related material properties, such as the band gap or the charge-carrier mobility. The latter property remains rather low for most existing organic semi-conductive materials when compared to the traditional inorganic crystalline platforms of the optoelectronic devices. Understanding relationships among the bulk structure, non-covalent interactions therein, electronic properties, conductivity, and the response of all such properties to temperature and pressure variation will greatly fasten the material research in the field of organic semiconductors. This thesis will employ the established electronic structure methods with periodic boundary conditions, as well as fragment-based ab initio methods to map the cohesion of bulk organic semiconductors with the charge-carrier mobility is both crystalline and amorphous structures of these materials. Ab initio calculations and the Marcus theory will be used as the starting point for a detailed investigation of the impact of local structure variations, due to chemical substitution, thermal motion, or polymorphism on the conductivity of target materials.

Granting Departments:	Department of Physical Chemistry
Study Programme/Specialization:	Chemistry ( in Czech language )
Supervisor:	doc. RNDr. Mgr. Jan Heyda, Ph.D.

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Thanks to the increasing computational power, the results of computer simulations are practically limited only by the quality of input parameters of the used model. In the case of molecular simulations, it is about the used "empirical" force fields, which traditionally rely on available experimental thermodynamic data and simple information from quantum-chemical calculations. These traditional approaches can be replaced by using precise ab-initio calculations, which are computationally extremely demanding. These demanding calculations can be used for training neural networks. With the help of machine learning, the computational demands of these approximate ab-initio simulations can be brought closer to the demands of simulations with force fields [1], and as a result, obtain numerically precise solutions to the studied models. This modern approach has the potential to significantly limit the influence of the choice of force field on the obtained results and thus receive correct answers to fundamental scientific questions for the right reasons. In this work, we focus on the application of this method to the study of aqueous solutions of salts and solutes dissolved in them.

Granting Departments:	Department of Physical Chemistry
Study Programme/Specialization:	Molecular chemical physics and sensorics ( in Czech language )
Supervisor:	Ing. Ctirad Červinka, Ph.D.

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Organic semiconductors represent a broad material class offering interesting properties such as potential biocompatibility, large structural variability, mechanical flexibility, or transparency. These promising properties, however, cannot outweigh insufficient conductivity of the organic matter when compared to crystalline silicon, which impedes wider spread of alternatives to the traditional inorganic platforms for optoelectronic devices. This work will concern development and applicability testing of quantum-chemical methods for modelling polymorphism of molecular crystals similar to relevant organic semiconductive materials. Larger molecular size, high degree of conjugation and frequent heterocyclic nature of the target molecules represent the challenges that the computational chemistry has to face in order to provide accurate decription of molecular interactions in this field. Accurate quantum-chemical treatment of the non-covalent interactions, their relationship to the bulk structure, and the stability of individual polymorphs at various conditions will be targeted within this thesis. Finally, an interpretation of the impact of subtle variations of bulk structure on the charge-carrier mobility in organic semiconductors will be searched for.

Granting Departments:	Department of Physical Chemistry
Study Programme/Specialization:	Molecular chemical physics and sensorics ( in Czech language )
Supervisor:	Ing. Ctirad Červinka, Ph.D.

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Modern formulations of drugs often rely on cocrystalline forms the crystal lattice of which is built from multiple chemical species, mainly an active pharmaceutical ingredient and another biocompatible compound being called a coformer in this context. These cocrystalline drug forms often exhibit higher solubility, stability or other beneficial properties when compared to crystals of pure active pharmaceutical ingredients. Since molecular materials tend to crystallize in single-component crystals rather than in cocrystals, the task of finding a suitable coformer for a given active pharmaceutical ingredient may be very tedious and labor demaning. To circumvent the costly experimental trial-and-error attempts, in silico methods can help to preselect a list of possible coformers offering a high probability of forming the cocrystal. Currently available methods focus on screening the electrostatic potential around the assessed molecules and empiric pairing of its maxima and minima for the individual molecules, which enables coformer screening with a fair accuracy for predominantly hydrogen-bonded molecules. This thesis will aim at incorporation of ab initio calculations of molecular interactions that will bring further improvements also for cocrystal screening of larger molecules with prevailing dispersion components of their interactions. Also the impacts of stechiometry variations and of the spatial packing of the molecules in the cocrystal lattice will be newly considered, greatly enlarging the applicability range of the current cocrystal screening procedures.

Granting Departments:	Department of Physical Chemistry
Study Programme/Specialization:	Chemistry ( in Czech language )
Supervisor:	doc. RNDr. Mgr. Jan Heyda, Ph.D.

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Smart materials are rapidly growing field, due to wide spectrum of potential aplications and tunable properties. Such materials typically possess at least one property, which can be reversibly changed in a controlable way by an external stimuli. One group of such materials are thermoresponsive polymers. They undergo collapse transition at the critical temperature. Moreover, near to this temperature their properties are extremally sensitive to changes in the solution environment, such as pH, salt concentration, polymer concentration. In terms of molecular dynamics simulations student will investigate thermoresponsive polymer PNIPAM, and/or its copolymers with ionic liquid. The effect of ionic strengt, as well as of pH on the thermodynamics of collapse transition will be studied. At the second step, besides the atomistic simulations, student will develop a coarse-grained model (with T-dependent effective potentials) that allows to study large scale systems, and thus answer the role of polymer concentration, or of polymer chain length. Flory-like mean-field models will be constructed, and their applicability discussed. This work is motivated by already published experimental work, and connects to the recent thermodynamic modelling of thermoresponsive polymers. If time permits, the salt and cosolvent specific effects will be also addressed. An intensive collaboration with the group of Prof. Joachim Dzubiella at Freiburg University is expected.

Granting Departments:	Department of Physical Chemistry
Study Programme/Specialization:	Drugs and Biomaterials ( in Czech language )
Supervisor:	Ing. Marcela Dendisová, Ph.D.

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V přírodě, a hlavně v odpadních vodách, se vyskytuje čím dál větší množství residuí farmakologických přípravků, jako jsou hormonální přípravky, antibiotika, výživové doplňky a jiné. Jejich rostoucí množství má neblahý vliv na životní prostředí a je tudíž zapotřebí najít spolehlivý nástroj pro jejich detekci a analýzu. K tomu mohou sloužit metody povrchem zesílené vibrační spektroskopie, které jsou využívány pro detekci látek o nízkých koncentracích. Před využitím těchto metod v praxi je zapotřebí studovat adsorpční procesy daných farmakologických látek s využitím technik povrchem-zesílené vibrační spektroskopie, zahrnující Ramanův rozptyl a infračervenou absorpci. Dalším krokem je využití technik blízkého pole založených na mikroskopii skenující sondou. Tyto techniky umožňují sledovat optickou odezvu v závislosti na experimentálních podmínkách (materiál substrátu, energie budícího záření, morfologie povrchu, …) a nalézt optimální podmínky pro jejich detekci.

Granting Departments:	Department of Physical Chemistry
Study Programme/Specialization:	Chemistry ( in Czech language )
Supervisor:	prof. Ing. Karel Friess, Ph.D.

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Membrane separation processes belong to modern, technologically important separation methods, which are less demanding (economically and ecologically) in comparison with classical separation methods. For gas separation applications, polymer membranes are mainly used. Their performance (permeability or separation effect) can be additionally adjusted by the targeted embedding of liquid or solid additives into the polymer matrix. The dissertation thesis will focus on the preparation of 2D/3D membranes via the electrospinning method, characterization, and testing of the composite membranes for the separation of gases based on polymers and functional nano-additives with a purposefully prepared structure. In addition, the modeling of the separation process will be part of the work. The result of this work will be the preparation and testing of membrane material for effective gas separations.

Granting Departments:	Department of Physical Chemistry
Study Programme/Specialization:	Chemistry ( in Czech language )
Supervisor:	doc. RNDr. Mgr. Jan Heyda, Ph.D. Prof. Werner Kunz

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Traditional ionic liquids are based on functionalized imidazolium cations, alkyl ammonium cations, etc. in which the delocaliazed charge and hydrophobic groups play dominant role. As a consequence, these compound, which are too different from the natural materials, are toxic for the environment. This contrasts with the recent ionic liquids, in which softer motifs, such as short alkyl chains alternating with hydrophilic ethoxy groups take place, and carboxyl groups carry the charge. These compounds are nontoxic, usually easy to degradate by natural processes. In this thesis, we will investigate the family of Akypo LF2 ionic liquids. Akypo LF2 is a carboxylic acid with a hydrocarbon chain containing 8 ethylene glycol blocks and an octyl chain. Due to presence of a hydrophilic and hydrophobic part it behaves in aqueous solutions as a surfactant. Since it is an acid, various salts can be formed. Significantly, most of the metallic salts are liquid, which means these structures are room temperature ionic liquids with lots of possible uses. In this PhD project we focus on the molecular and structural determination of metallic Akypo LF2 ionic liquids, measuring physicochemical properties with the aim for industrial use. These findings will be used in the development of an atomistic model of Akypo LF2-based ionic liquids. Its application in molecular dynamics simulations should validate the thermodynamic, kinetic, and structureal experimental findings on strict theoretical grounds. Last, the simulation should contribute to microscopic explanations of unique properties of Akypo LF2.

Granting Departments:	Department of Physical Chemistry
Study Programme/Specialization:	Chemistry ( in Czech language )
Supervisor:	prof. RNDr. Bc. Petr Slavíček, Ph.D.

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Granting Departments:	Department of Physical Chemistry
Study Programme/Specialization:	Molecular chemical physics and sensorics ( in Czech language )
Supervisor:	prof. RNDr. Bc. Petr Slavíček, Ph.D.

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Charge transfer processes are fundamental to understanding chemical reactions. Traditional electrochemical techniques often struggle to fully characterize these processes. However, recent advancements in liquid phase photoemission spectroscopy offer promising avenues for integrating spectroscopy with electrochemistry. In this thesis, the applicant will employ innovative methods from quantum chemistry, statistical mechanics, and molecular modeling to elucidate the connection between these fields.

Granting Departments:	Department of Physical Chemistry
Study Programme/Specialization:	Molecular chemical physics and sensorics ( in Czech language )
Supervisor:	prof. RNDr. Bc. Petr Slavíček, Ph.D.

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Processes that involve the simultaneous transfer of electrons or energy along with atoms, typically hydrogen or protons, are widely recognized for their significant involvement in biophysical phenomena. This thesis will center on the emerging field of proton-coupled energy transfer (PCEnT) from a theoretical chemistry standpoint. The research will integrate quantum dynamics, molecular simulations, and modern quantum chemistry methodologies. Collaboration with experimentalists is envisioned.

Granting Departments:	Department of Physical Chemistry
Study Programme/Specialization:	Chemistry ( in English language )
Supervisor:	prof. Ing. Michal Fulem, Ph.D.

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The objective of the thesis is to explore the current possibilities of in silico approaches as tools for the rational design of drug delivery systems. The project will consist of interconnected research activities involving both experimental and theoretical undertakings, which will lead to the development of an optimized computational tool for the selection of polymeric carriers for given drugs and subsequent optimization of the performance-related characteristics of the resultant drug delivery systems.

Granting Departments:	Department of Physical Chemistry
Study Programme/Specialization:	Chemistry ( in Czech language )
Supervisor:	Ing. Martin Klajmon, Ph.D.

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Knowledge of the phase behavior of substances is a key factor for the design of amorphous molecular materials, such as organic semiconductors or pharmaceutical formulations. Large structural and chemical variability of these materials require the application of computational screening methods that would enable fast and as-accurate-as-possible estimation of their bulk thermodynamic properties. Common molecular mechanics methods (e.g., grand-canonical Monte Carlo simulations) with classical force field models for predicting the phase behavior are notoriously challenging and give results that are far from acceptable numerical accuracy. Therefore, this thesis aims at developing a novel computational methodology based on a unique synergy of established first-principles electronic structure methods and efficient Monte Carlo simulations to map the thermodynamic properties (e.g., densities, enthalpies, and Gibbs energies) of different phases at a wide range of temperatures and pressures to construct global phase diagrams. Furthermore, this approach will enable a better understanding of the relationship between the molecular properties and interactions and the macroscopic phase transformations of bulk materials. At each stage, the developed methodology and its features will be compared with the available experimental data and results from existing computational approaches. Since it is expected that the methodology will exploit various different computational frameworks, the project will also include the creation of program tools for the required interfaces and processing of the simulated data in a form that would allow automation of the calculations, making the developed methodology available to a broader community.

Granting Departments:	Department of Physical Chemistry
Study Programme/Specialization:	Molecular chemical physics and sensorics ( in Czech language )
Supervisor:	prof. RNDr. Bc. Petr Slavíček, Ph.D.

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Department of Physics and Measurement

Granting Departments:	Department of Physics and Measurement
Study Programme/Specialization:	Molecular chemical physics and sensorics ( in English language )
Supervisor:	prof. Dr. Ing. Martin Vrňata

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Metals of highly porous surfaces are called black metals (BMs). BMs surface properties are rather specific; they result from the combined effect of morphology - nanostructural features, surface chemistry, and prominent specific physical properties of metals. Due to large specific surface, high catalytic activity, ability to form complexes with gases that have a character of Lewis bases and also due to easy surface functionalization the BMs possess a large potential in gas sensing -especially chemiresistors. It is advantageous to arrange the active layer of sensors so that the continuous bottom layer made of BM (acting predominantly as a transducer) is surface- decorated by organic receptors. The student will carry out a systematic research of chemiresitors based on black metals (e.g. gold, platinum , antimony, tin) decorated with organic receptors which have high affinity to detected gas molecules.

Granting Departments:	Institute of Physics of the CAS, v.v.i. Department of Physics and Measurement
Study Programme/Specialization:	Molecular chemical physics and sensorics ( in Czech language )
Supervisor:	Ing. Jan Vlček, Ph.D.

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Traditional materials for solid-state chemoresistive gas sensors are semiconductor materials like metalloids, semiconductor metal oxides or organic semiconductors. Transition metal complexes are a very promising class of materials, which are mostly overlooked. They offer, depending on the transition metal ion and the design of the ligands, the possibility of various features with the desired chemical and electronic structure. These compounds are therefore suitable candidates for multiple applications such as gas/chemical sensing. Within this project, new coordination complexes (using transition metals such as Ni, Cu and other potentially attractive metals) will be developed and synthesised (in collaboration with Karlsruhe Institute of Technology). The ligands will be designed appropriately and combined with the late first row transition metal ions to lead to the desired structural vacancies. In a second step, these complexes will be used for thin film processing in order to test them as active layer for gas detection. The preparation and analysis of the thin films is crucial to use them for selective and sensitive detection of harmful and toxic gas analytes. The attention will be aimed to chemoresistive and optical gas detection principles. Theoretical calculations (done in collaboration with the Max Planck Institute) will help to understand the sensing mechanism and provide a route to develop and improve the complex design in a systematic way.