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Programme Details
Ph.D. topics for study year 2026/27Analysis and study of green hydrogen production technology for industry and mobility in the Czech Republic and Luxembourg
AnnotationThe dissertation will be developed within the framework of the LuxHyVal project. LuxHyVal is a five-year project (2023–2028) funded by the European Commission's Horizon Europe programme and the Luxembourg government. LuxHyVal aims to contribute to the achievement of the European goal of decarbonising the industrial sector by 2030 by launching a flagship hydrogen valley in Luxembourg to support hydrogen penetration by: i) implementing green hydrogen initiatives across the entire value chain from local production to use, including storage and distribution for a range of applications, ii) ensuring safety designs and operations for certified green hydrogen supplies, iii) focusing on industrial and mobility applications and connecting to existing/planned infrastructure, iv) defining business models for green hydrogen production/storage/distribution, regulation and business negotiations, v) replication in 2 follow-on valleys in Central (Czech Republic) and Eastern (Ukraine) Europe. The result of this work will serve for effective hydrogen utilization in the Czech Republic. Analysis of blood-based derivatives for the diagnosis of serious diseases of gastrointestinal tract
AnnotationMezi závažná onemocnění trávicí soustavy patří například karcinomy jater, jícnu, žaludku, slinivky, střev a konečníku. Časná diagnostika mnohých z nich je však v současné době velmi omezená a konvenční klinické přístupy nedosahují požadované spolehlivosti. Tato práce se zaměřuje na hledání nových cest využívajících pokročilé spektroskopické metody (především vibrační a chiroptické spektroskopie) při analýze krevních derivátů (typicky krevní plazmy z tekuté biopsie) pacientů a kontrolních jedinců pro identifikaci nových diagnostických markerů těchto onemocnění. Spektroskopické, případně omické, přístupy jsou navíc velmi šetrné pro pacienta. Práce bude realizována ve spolupráci se špičkovými klinickými pracovišti pražských fakultních nemocnic. Tissue analysis using vibrational spectroscopy methods for the diagnosis of serious diseases
AnnotationMetody vibrační spektroskopie (především Ramanova a infračervená) patří mezi účinné nástroje strukturní analýzy a stále častěji je studován jejich potenciál v oblasti klinické diagnostiky některých závažných onemocnění (nádorových či neurodegenerativních). Předmětem této disertační práce bude vývoj instrumentace a algoritmů umožňujících chemickou analýzu tkání s cílem nalézt spolehlivé spektrální markery pro diagnostiku některých závažných onemocnění, například karcinomu tlustého střeva či karcinomu plic. V součinnosti s klinickými pracovišti (např. Všeobecnou fakultní nemocnicí Praha) budou testovány unikátní Ramanovy mikrosondy, které by umožnily in vivo analýzu tkáňových vzorků bez nutnosti jejich odběru. Rovněž budou analyzovány tkáňové vzorky z biopsií. Chiral spectroscopy and dynamics in the X-ray regime
AnnotationChirality is a central concept for understanding life processes, the mechanisms of drug action, and many modern technologies. Over the years, a wide range of chiral-sensitive experimental techniques has been developed. However, only recently—driven by advances in light sources and detection—have X-ray spectroscopic approaches begun to be applied systematically, in particular to measurements in solution and to the study of dynamical phenomena. The goal of this PhD project is to explore, both theoretically and experimentally, the practical limits of chiral X-ray spectroscopy, including its sensitivity, selectivity, time resolution, and the robustness of signal interpretation in realistic molecular systems. A second, broader objective is to investigate chirality in a dynamical environment—for example, how a chiral solute can imprint chiral order or orientational preferences onto its surrounding liquid, how long such chiral information persists, and how these effects manifest in measurable spectroscopic observables. The project will combine state-of-the-art quantum chemistry and time-dependent electronic structure methods with molecular simulations (e.g., classical and ab initio molecular dynamics) and computational modeling of spectroscopic signals. The experimental component will employ suitable chiral-sensitive X-ray spectroscopic approaches and will be closely linked to theoretical predictions, with the aim of establishing a reliable interpretative framework for solution-phase measurements and ultrafast chiral dynamics. Modelling Extremely Concentrated Electrolytes
AnnotationExtremely concentrated electrolytes (e.g., water-in-salt concepts) are becoming integral to next-generation energy storage and conversion technologies, as they can strongly affect interfacial stability, transport properties, and the electrochemical stability window. Despite their importance, our molecular-level understanding of these liquids remains incomplete: in the ultra-concentrated regime, strong ion–ion and ion–solvent correlations, complex solvation, and local heterogeneity dominate, complicating both experimental interpretation and rational formulation design. This PhD aims to close this gap by developing advanced computational approaches to model the structure, dynamics, and electronic properties of extremely concentrated electrolytes. A central challenge is that most widely used classical force fields were parameterized for dilute solutions and may fail in the ultra-concentrated regime, leading to inaccurate thermodynamics and transport. The project will therefore focus on developing and re-parameterizing specialized force fields (including options such as polarizable and/or many-body descriptions) and systematically validating them against ab initio reference data and key experiments. Nuclear quantum effects are expected to play an important role, so the models will be designed to remain consistent with PIMD simulations that explicitly capture these effects. Where appropriate, machine learning (e.g., ML potentials and/or ML-based corrections) will be explored to enhance accuracy while maintaining computational efficiency. The research will combine classical and quantum simulation methods with statistical mechanics and modern quantum-chemistry tools, and it is expected to involve close collaboration with experimental teams to complement and validate the theoretical insights. The outcome will be predictive models and design principles for next-generation electrolyte formulations relevant to energy applications. Molecular photo-electrochemistry for catalysis
AnnotationMolekulární foto-elektrochemie pro katalýzu Design, synthesis and study of the properties of nickel complexes for use in catalysis of cross-coupling reactions
AnnotationThe dissertation will focus on the development of new nickel complexes useful for photochemical and reductive catalysis of cross-coupling reactions. The main objectives of the project are the synthesis of tailored diimine and diphosphine ligands and a thorough study of their influence on the photophysical, photochemical and redox characteristics of nickel complexes. The work seeks to explain in detail how catalyst design and choice of reaction conditions affect the mechanisms of catalytic cross-coupling reactions, with the aim of improving yields and reaction selectivity. Emphasis is placed on adaptability and sustainability for wider application in various sectors of the chemical industry. NMR-omics for analysis of aerosol particles and identification of polution sources
AnnotationThe main aim of the work is the identification of sources of air pollution based on the analysis of organic substances in real atmospheric aerosol using NMR spectroscopy. Sub-aims are the acquisition of protocols for sample preparation and the sample measurement by NMR spectroscopy, evaluation of spectra using an internal database of standards and subsequent data analysis using advanced statistical methods. Novel 2D/3D advanced separation membranes for targeted gas and liquid separations
AnnotationMembrane separation processes belong to modern, technologically important separation methods, which are less demanding (economically and ecologically) than classical separation methods. Polymer membranes are frequently used for gas and liquid separation applications. 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 (i) preparation of 2D/3D membranes via the electrospinning method or casting under the magnetic field, (ii) material characterization, and (iii) testing of the composite membranes for the separation of gases based on polymers and functional nano-additives (graphene oxide, carbon nanotubes, MXenes, 2D MOFs) with a purposefully prepared structure. In addition, the separation process modeling (iv) will be part of the work. The result of this work will be the preparation and testing of membrane material for effective gas separations. Perstraction: application targeted study on the governing mechanisms
AnnotationThe topic of the thesis is the experimental study of perstraction of perspective arduous mixtures of expectable industrial importance. Perstraction is a fairly forgotten method, which enables the separation of mixtures irrespective of the volatility of the components. The aim is to study the governing phenomena and to identify key trends in membrane composition for selected mixtures, and identification of penetrant-induced relaxations of the membrane material using Broadband Dielectric Spectroscopy. Advanced Strategies for Durable and High-Capacity Silicon Anodes in Lithium-Ion Batteries
AnnotationSilicon-based anodes are expected to play a central role in the development of next-generation lithium-ion batteries due to their exceptionally high theoretical capacity (~4200 mAh g⁻¹), which significantly exceeds that of conventional graphite. Despite this potential, the practical application of silicon will continue to be limited by challenges such as large volume expansion during lithiation and delithiation, unstable solid electrolyte interphase (SEI) formation, and rapid capacity fading. This thesis will focus on the design and optimization of high-performance Si-based anodes to address these challenges. Research will explore strategies including nanostructuring, composite formation with conductive matrices, binder engineering, and surface/interface modifications to accommodate volume changes while maintaining structural and electrical integrity. Particular attention will be given to the influence of electrolyte composition and electrode–electrolyte interactions in stabilizing the SEI and reducing parasitic reactions. Through systematic electrochemical testing, advanced characterization techniques, and in situ analyses, this work will investigate how electrode architecture and electrolyte engineering can synergistically improve reversible capacity, cycle life, and rate performance. The findings are expected to provide a framework for designing durable, high-energy-density silicon anodes and will offer guidance toward the realization of commercially viable lithium-ion batteries. Bridging Quantum Chemistry and Atmospheric Modelling with Machine Learning
AnnotationPhotochemical processes driven by solar radiation play a fundamental role in atmospheric chemistry, yet their quantitative description remains constrained by the high computational cost of accurate quantum-chemical methods and the complexity of atmospheric models. This dissertation aims to bridge quantum chemistry and atmospheric modelling through advanced machine learning techniques. By integrating first-principles electronic-structure calculations with data-driven models, the project seeks to enable efficient prediction of spectroscopic and photochemical properties, such as UV/Vis absorption spectra and photolysis rate constants, that are essential for atmospheric modelling. Emphasis will be placed on developing transferable, physically informed machine-learning approaches that connect molecular-scale excited-state information with quantities relevant to atmospheric processes. Leveraging modern machine learning methodologies, the project strives to overcome the limitations of traditional quantum-chemical calculations, which are often prohibitively expensive for large-scale applications. This work is inherently interdisciplinary, situated at the interface of quantum chemistry, spectroscopy, and machine learning. It will deliver both novel methodologies and practical tools for spectroscopic and atmospheric applications, which can be eventually integrated into atmospheric models to enhance their completeness and reliability. Rational Design of Tunable Poly(2-oxazoline)-Based Carriers for Drug Delivery Applications
AnnotationThe rational design of polymeric carriers represents a key challenge in the development of efficient drug delivery systems. Poly(2-oxazoline)s (POx) constitute a highly adaptable class of polymers whose chemical composition and architecture can be systematically tuned to meet specific requirements of individual drug molecules. Despite their growing relevance, the design of POx-based carriers is still frequently driven by empirical approaches, reflecting an incomplete understanding of the relationships between polymer structure, physicochemical properties, and drug–polymer interactions. This doctoral thesis focuses on the rational design of tunable poly(2-oxazoline)-based carriers for drug delivery applications through a combined computational and experimental approach. Molecular modeling and thermodynamic analysis are employed to elucidate structure–property relationships of POx and to identify key molecular determinants governing their interactions with selected drugs. These insights are subsequently validated and refined using targeted experimental studies relevant to drug loading, stability, and carrier performance. The work aims to establish predictive principles enabling the customization of poly(2-oxazoline) carriers for specific drug molecules, thereby contributing to a systematic, knowledge-driven framework for the design of polymeric drug delivery systems and reducing reliance on trial-and-error formulation strategies. Study of electrochemical and spectroscopic properties of biologically active compounds and analysis of their redox transformation products.
AnnotationThe work will focus on the electrochemical study of selected polyphenolic compounds that are potential pharmaceuticals. The research concerns the determination of reaction mechanisms and the products of the redox transformation of these bioactive substances using electroanalytical and spectroscopic methods, in situ spectroelectrochemistry in the infrared and UV–Vis regions, and analytical separation techniques. The in vitro study of the redox products and reaction mechanisms of these compounds will contribute in future to clarifying their biotransformations, which involve the transfer of protons and electrons. Investigation of Polymorphism and Impurity-Induced Changes in Molecular Crystals
AnnotationPolymorphism of molecular crystals represents a significant phenomenon that can strongly influence the physical and physicochemical properties of substances and, consequently, their analytical characterization. These differences may manifest in stability, solubility, surface reactivity, and spectroscopic properties. Different polymorphic forms of the same compound differ in the arrangement of molecules within the crystal lattice, while their formation and stability are primarily governed by weak intermolecular interactions. The crystallization process is highly sensitive to external conditions and can be significantly affected even by trace amounts of impurities or auxiliary substances. The aim of this doctoral thesis is to study both polymorphic structures themselves and the influence of impurities on the polymorphic structure of molecular crystals using a combination of molecular modeling, quantum-chemical calculations, and analytical spectroscopic methods. Special attention will be devoted to the modeling and interpretation of vibrational spectra in the terahertz (THz) frequency region, where collective intermolecular vibrations sensitive to changes in crystal structure are observed. These calculations will be complemented by experimental measurements in the THz region and Raman spectroscopy, enabling validation of theoretical models and detailed characterization of individual polymorphic forms. This work aims to contribute to a deeper understanding of the mechanisms governing the formation and stability of polymorphic structures and to elucidate the role of impurities in crystallization processes, with potential applications in materials research, pharmaceutical chemistry, and molecular spectroscopy. Structural studies and identification of pharmaceutically important and psychoactive substances using vibrational and chiroptical spectroscopy
AnnotationPráce je zaměřena na vývoj metod strukturní analýzy farmaceuticky významných a psychoaktivních molekul a nových nástrojů pro odhalování drog a padělků léčiv s využitím metod vibrační (infračervené a Ramanovy) a chiroptické (cirkulární dichroismus, Ramanova optická aktivita) spektroskopie. Student bude analyzovat nejen čisté látky (mnohdy chirální povahy), ale též reálné vzorky ze záchytů, především z oblasti anabolických steroidů, disociativních anestetik a syntetických drog. Budou též sledovány specifické projevy přítomnosti chirálních nečistot a matric. Analýza struktury a interpretace spekter bude podpořena metodami molekulárního modelování. Práce bude realizována ve spolupráci s Kriminalistickým ústavem Policie České republiky a za podpory grantových projektů Ministerstva vnitra ČR. Theoretical Analysis of Forbidden Transitions for Characterizing Physicochemical Properties of Remote Environments
AnnotationPřechody mezi energetickými hladinami v atomu či molekule probíhají podle určitých pravidel. Při první aproximaci je možné použít výběrových pravidel, např. že spin výchozí i konečné energetické hladiny musím být stejný. Pokud jsou výběrová pravidla porušena, přechod můžeme nazvat zakázaným. Vesmír jako chemická laboratoř poskytuje nepřeberné množství chemických reakcí a fyzikálních prostředí, které v pozemských podmínkách není snadné připravit. Například díky velmi vysokému vakuu, tedy malé pravděpodobnosti srážek mezi molekulami, dvakrát ionizovaný kyslík září v zelené barvě. Tento přechod byl dříve považován za identifikaci nového prvku zvaného Nebulium. Na základě pozorovatelných „zakázaných“přechodů lze usuzovat na chemicko-fyzikální vlastnosti prostředí, kde daný přechod vzniká – tedy ve vzdáleném vesmíru, ale i v zemské atmosféře nebo atmosférách jiných planet. Cílem práce je pomocí ab inito kvantově chemických metod studovat vliv fotochemických reakcí, elektrického a magnetického pole na profil a intenzitu málo pravděpodobných přechodů v malých molekulách. Na základě změn dále usuzovat na chemicko-fyzikální vlastnosti vzdáleného prostředí (remote sensoring). Theoretical design of nickel complexes for catalysis of cross-coupling reactions and study of their electronic structure
AnnotationThe dissertation focuses on the theoretical study of nickel complexes useful in the catalysis of cross-coupling reactions. The aim of the project is to analyse the mechanisms of photochemical activation of these complexes by means of advanced quantum chemical calculations. The work focuses on key aspects such as characterization of the relaxation pathways of excited states, calculation of the dissociation energies of the bonds between the nickel center and the ligands, and investigation of the influence of the ligand field on the reactivity and stability of the reaction intermediates. Attention will be devoted to the comparison of different computational methods in order to accurately describe the electronic structure of nickel complexes. The results will contribute to a deeper understanding of the mechanisms of Nickel-catalyzed cross-coupling reactions and optimize the design of more efficient and selective catalysts. Thermodynamic study of low environmental impact biofuels
AnnotationThere is no doubt that dependence on fossil fuels must be reduced. Electromobility is touted as one of the ways to achieve such a reduction, but it is not capable of replacing combustion engines in the near future, for example in freight transport, let alone in countries with sparse populations and long transport distances. The focus of this thesis is on biofuels and synthetic fuels for diesel engines. It will focus on the replacement of the currently frequently used methyl esters of higher fatty acids (which are not very stable and may impose an increased burden on the engine) with more stable ethyl and butyl esters. In particular, however, it will be a study of the properties of new oxygenated fuels, leading to significant reductions in soot formation and NOx emissions. These fuels (polyethers) can already be prepared from biogas, bioethanol and biobutanol, but in the future also from synthesis gas obtained from captured airborne CO2 and hydrogen from water electrolysis (see eFuels pilot plant in Chile opened by Porsche in 2022). The lack of thermodynamic data is one of the obstacles to the wider use of these fuels. Computational Chemistry for EUV Lithography: Nonadiabatic Dynamics, Electron-Induced Chemistry, and Molecular Design
AnnotationEUV lithography is developing very rapidly, and its further progress depends on understanding materials at the molecular level. However, a number of key mechanistic aspects remain unclear, especially how the absorption of high-energy radiation leads to cascades of secondary electrons, excited states, and ionization, and how these processes translate into subsequent chemical reactions. The goal of this dissertation is to develop and apply computational methods that will elucidate these processes and enable their targeted control. The project will focus on nonadiabatic dynamics and electron-induced chemistry in EUV-relevant materials. It will integrate quantum mechanics (time-dependent and, where appropriate, multireference electronic-structure methods), quantum/semi-classical dynamics (nonadiabatic dynamics), and statistical physics (reaction networks, coarse-graining, kinetic and Monte Carlo approaches). The expected outcome is mechanistic insight, predictive models, and design rules for the molecular design of chemistries for EUV lithography. Development of bioinspired renewable, transparent and antibacterial electronic skin for sensitive tactile sensing
AnnotationTactile sensing electronic skins (e-skins), designed to replicate the properties and functions of human skin, have emerged as a key technology for next-generation portable electronics. These e-skins, which offer enhanced flexibility and sensitivity, provide greater comfort for wearers while ensuring the accurate capture of sensing data. Additionally, the expanding use of wearable e-skins in applications such as touch-screen devices and electronic paper necessitates excellent optical transparency. However, beyond factors like comfort and transparency, the safety and health implications of electronic skins remain critical, yet often overlooked. Prolonged use of e-skins on the human body can lead to bacterial growth, causing skin inflammation and other health-related issues. Therefore, there is an urgent need for the development of flexible electronic skins with antibacterial properties to prevent bacterial growth and subsequent infections.Material renewability is another factor that has been scarcely investigated in the development of e-skins. Cellulose, an abundant biopolymer and virtually unlimited natural resource, has the potential to meet the growing demand for renewable materials. Cellulose can exist in various forms, such as cellulose nanofibers (CNF), which typically have diameters ranging from 50 to 60 nm. These fibers can be used to create nanostructured paper sheets, thin films, multifunctional nanocomposites, or transparent films. These materials offer several advantages, including low gas-barrier properties. The use of natural, biodegradable nano-biopolymers can also reduce toxicity and expand their range of applications.However, cellulose in its natural form lacks intrinsic antibacterial activity. Nonetheless, its abundance of functional groups allows for chemical modification, which can impart significant antimicrobial properties. These modifications can result in antibacterial materials with long-lasting, non-leaching antimicrobial effects, meaning bacteria must be in direct contact with the surface for the antimicrobial action to take place.Based on these considerations, the objective of this project is to design renewable, transparent, and antibacterial e-skins made from CNF that exhibit excellent flexibility and high sensitivity for tactile sensing applications. Development of electrochemical sensorss for forensic analysis of psychoactive substances
AnnotationPsychoaktivní látky způsobují změny v náladě a vědomí, avšak mnoho z nich je návykových. Snaha vyvíjet rychlé a citlivé elektrochemické senzory pro detekci těchto látek je podmíněna volbou selektivního receptoru - selektoru. Cílem disertační práce bude aplikace vhodných elektroanalytických postupů vedoucích k nanesení vybraných selektorů na různé elektrodové povrchy pro stanovení psychoaktivních látek ve forenzní analýze Enhanced development of latent fingerprints using nanomaterials
AnnotationPráce bude zaměřena na testování kovových nanočástic na bázi Ag, Cu atp. schopných interagovat s povrchem namísto zbytků otisků prstů. Například materiály na bázi AgNP mohou vyvolat negativní neboli obrácený obraz latentních otisků prstů na papíře, skle, hliníkové fólii a keramických substrátech. Nicméně i přes řadu zpráv týkajících se použití materiálů na bázi stříbra pro vyvolání latentních otisků prstů přítomných na různých površích (obvykle papíru) je úspěšnost při získávání otisků s důkazní hodnotou na kovových površích, i při použití konvenčních metod, jako je prášek nebo kyanoakrylát, stále poměrně nízká. V tomto směru se jako účinná metoda ukázala elektrochemická depozice elektroaktivních látek, jako jsou konjugované polymery a AgNPs na kovové povrchy s otisky prstů. Použití elektrochemických technik pro zviditelnění latentních otisků prstů na vodivých površích je považováno za velmi slibnou strategii. Bude rozvíjen koncept elektrolytického pokovování nanočástic na bázi Ag, Cu atp. na substrátech forenzního významu (nerezová ocel, měď a mosaz). Celkovým cílem je vytvořit kontrolovatelný, efektivní a robustní protokol pro zlepšení viditelnosti latentních otisků prstů na kovových površích. Současně bude studována morfologie, struktura nanesených vrstev a vliv stárnutí otisku prstu na depozici vrstev a bude hodnocena kvalita výsledného obrazu. Disertace bude vypracována za podpory projektu Zvýšení efektivity metod vizualizace latentních otisků prstů, VK02010123, 2026-2029. Development of vibrational and chiroptical spectroscopy methods for forensic applications
AnnotationZatímco metody vibrační spektroskopie (především infračervená absorpce a Ramanova spektroskopie) jsou ve forenzní praxi dlouho etablovány, v případě chiroptické spektroskopie (cirkulární dichroismus a Ramanova optická aktivita) tomu tak není, přitom může přinést velmi cenné poznatky v případě studia a identifikace chirálních látek. Předmětem práce proto bude vývoj metod zaměřených především na chiroptickou spektroskopii pro analýzu forenzně významných látek a přípravků ze záchytů, zejména psychoaktivních látek a drog (například kathinonů, kanabinoidů), růstových hormonů (především peptidů), derivátů testosteronu a padělků léčivých přípravků (například Avanafilu), které se na černém trhu stále objevují v nových chemických modifikacích. Předmětem práce bude nejen vlastní experimentální spektroskopická analýza, ale též interpretace spekter a studium struktury těchto látek, včetně určení absolutní konfigurace, pomocí metod výpočetní chemie. Práce bude realizována za podpory grantových projektů bezpečnostního výzkumu Ministerstva vnitra ČR. Development of renewable conductive hydrogels for flexible energy storage systems
AnnotationTo power wearable electronic devices, diverse flexible energy storage systems have been developed to operate under consecutive bending, stretching, and even twisting conditions. While supercapacitors and batteries are deemed as the most promising energy/power sources for wearable electronics, ensuring their electrochemical sustainability and mechanical robustness is crucial. Electrically conductive renewable hydrogels, amalgamating the electrical properties of conductive materials with the unique features of renewable hydrogels, provide an ideal framework for designing and constructing flexible supercapacitors and batteries. This project will focus on the development of novel functional hydrogels from renewable sources with controllable size, composition, morphology, and interface properties. A fundamental understanding of the relationships between chemical composition, structure, interface properties, stress, electrical conductivity, and electrochemical properties of conductive hydrogels will be undertaken. The effective application of these conductive hydrogels in flexible energy storage systems will be assessed. Development of a universal computational tool for <i>in silico</i> solvent screening
AnnotationSolvents play a crucial role in the production, processing, and recycling of materials. They should exhibit high dissolution efficiency for the target material while simultaneously meeting the requirements of green and circular chemistry, in particular low toxicity and good recyclability. Identifying an optimal solvent for a given application within the vast chemical space, however, is a challenging task, in which the traditional experimental trial-and-error approach leads to high time and financial costs. A significant simplification and acceleration of this process is offered by advanced computational methods, which are capable of generating rankings of suitable solvents based on rapid calculations of thermodynamic affinity between solute and solvent. Among such methods are COSMO-type models, which employ quantum-mechanical calculations and provide a priori predictions of, for example, solubility. At the same time, they enable interpretation of solvent affinity in the context of molecular structure and intermolecular interactions. At present, several implementations of COSMO models are available, some of which are part of commercial software packages; however, not all of them allow straightforward solvent screening tailored to specific applications. The aim of this doctoral project is therefore to develop a comprehensive and compact computational tool that enables efficient and user-friendly application of the COSMO-SAC model for a wide range of solvent and solvent-mixture screening tasks. Achieving this goal will require the implementation of existing methods as well as the development of new codes, algorithms, and workflows (likely in Python), which will be systematically tested and validated within the project. The generated data will also be used for the development of related screening approaches based on machine learning. The resulting tool will be designed with an emphasis on automation, high throughput, and open accessibility for the broader scientific community, enabling its application, for example, in the selection of suitable polymer carriers for active ingredients in pharmaceutical formulations, solvents for biomass processing, plastic recycling, or the fabrication of organic semiconductors. Beyond Current Experimental Limits in Low Vapor-Pressure Measurements
AnnotationStudium tlaků nasycených par v oblasti extrémně nízkých tlaků představuje z technického i metodologického hlediska mimořádně náročnou disciplínu. Metody měření ve středotlaké oblasti (> 1 kPa, ebuliometrie) a nízkotlaké oblasti (> 1 Pa, statická metoda) jsou v současnosti dobře propracované a umožňují dosahovat relativních nejistot menších než 1 %. V rozsahu tlaků přibližně 0,01–1 Pa se uplatňuje Knudsenova efúzní metoda, jejíž přesnost je však omezena nutností znalosti složení parní fáze (komplikuje ji např. přítomnost dimerů či produktů rozkladu); dosažitelné nejistoty se v nejlepších případech pohybují kolem 5 %. V laboratoři byla nedávno zkonstruována aparatura pro měření tlaků par pomocí Knudsenovy efúzní metody s několika úpravami oproti běžným realizacím. Prvotní testy naznačují, že zařízení umožňuje spolehlivé měření tlaků nasycených par v rozsahu od 1 mPa do 1 Pa při teplotách 50–200 °C. Tento rozsah je však stále nedostatečný pro řadu látek významných z hlediska ochrany životního prostředí (perzistentní polutanty, pesticidy) i průmyslových aplikací (iontové kapaliny, léčiva). Pro měření ještě nižších tlaků par existují alternativní metody, jako je Knudsenova metoda s hmotnostně-spektrometrickou detekcí, měření velikosti vznášejících se částic či termální desorpce. Výsledky těchto metod se však často významně liší a vzhledem k absenci spolehlivých referenčních dat nelze tyto rozpory jednoznačně vyřešit. To podtrhuje potřebu dalšího metodického vývoje v oblasti měření tlaků par nižších než přibližně 1 mPa a současně tvorby kvalitních referenčních dat. Cílem práce je seznámení se s metodami měření tlaků nasycených par se zvláštním zaměřením na Knudsenovu efúzní metodu, experimentální ověření limitů dostupné aparatury a návrh úprav zařízení i měřicí metodiky vedoucích k rozšíření měřitelného tlakového rozsahu směrem k nižším tlakům. Součástí práce bude výběr vhodných referenčních látek a tvorba referenčních dat metodou simultánní korelace, která bude vyžadovat rovněž studium fázového chování látek, stanovení jejich tepelných kapacit a výpočet tepelných kapacit ideálního plynu. Probing and Transforming Molecules with High-Energy Photons
AnnotationHigh-energy photons in the XUV/EUV range provide an efficient tool for probing molecules and their transformations, while also offering a relatively new route to initiate chemical reactions. The project is driven by the rapid development of modern experiments, in particular EUV pump–EUV probe schemes enabled by HHG technologies, as well as more recent X-ray pump–X-ray probe measurements performed at X-FEL sources. These processes are of interest not only for fundamental studies, but also from technological and astrochemical perspectives. Modeling such dynamics requires the development of new computational techniques, ranging from the simulation of spectroscopic signals to the efficient adaptation of trajectory-based approaches. Quantum dynamics and time-dependent electronic structure methods will play a central role throughout the project. |
Updated: 20.1.2022 16:26, Author: Jan Kříž