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Molecular chemical physics and sensorics
Doctoral Programme,
Faculty of Chemical Engineering
The aim of the doctoral study programme Molecular Chemical Physics and Sensors is to prepare highly qualified specialists in the interdisciplinary fields of molecular chemical physics and sensorics. The main areas of study of this programme are related to knowledge of quantum physics and quantum chemistry, optics, electronics, vacuum physics, spectroscopy, modelling of molecules and molecular processes, and theoretical and experimental methods of studying nanostructures. As part of this study, PhD students will be prepared for independent research work in laboratories as well as for managerial positions at various levels, both in the public institutions and in the private sector. The aim of the doctoral study programme is to deepen and broaden students' knowledge so that they can combine experimental work with computational models and analyze large multivariate datasets with the aim of qualified evaluation of information and formulation of appropriate conclusions. CareersGraduates of the doctoral study programme Molecular Chemical Physics and Sensorics will have both deep theoretical knowledge and extensive experimental experience in chemical-physical disciplines (quantum theory, optics, optoelectronics, spectroscopy, computational chemistry and modelling of molecular and supramolecular systems, etc.). Graduates will be prepared for highly creative work in interdisciplinary teams dealing with molecular chemical physics, sensorics, spectroscopy, computational chemistry and nanostructure research, they will be able to communicate with experts in the field of measurement and control technology, physical and analytical chemistry, computer data evaluation or material research. Graduates will have extensive experience in communicating specialised knowledge in the form of written / electronic texts, especially in English, as well as oral and poster presentations. Programme Details
Ph.D. topics for study year 2024/25Ab initio modeling of charge-carrier mobility in polymorphic of organic semiconductors
AnnotationLarge structural and chemical variability of organic semiconductors raises the need for computational screening of the electronic structure of the bulk phase and related material parameters, 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.
Contact supervisor
Study place:
Department of Physical Chemistry, FCE, VŠCHT Praha
Ab initio polymorph stability ranking for molecular crystals of organic semiconductors
AnnotationOrganic 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.
Contact supervisor
Study place:
Department of Physical Chemistry, FCE, VŠCHT Praha
Ab initio refinement of cocrystal screening methods for active pharmaceutical ingredients
AnnotationModern 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.
Contact supervisor
Study place:
Department of Physical Chemistry, FCE, VŠCHT Praha
Chemiresistors based on black metals decorated with organic receptors
AnnotationMetals 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.
Contact supervisor
Study place:
Department of Physics and Measurement, FCE, VŠCHT Praha
Transition metal complexes in chemical sensing
AnnotationTraditional 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.
Contact supervisor
Study place:
Department of Physics and Measurement, FCE, VŠCHT Praha
Protective shields for autonomous systems against electromagnetic interference
AnnotationThe 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.
Contact supervisor
Study place:
Department of Mathematics, Informatics and Cybernetics, FCE, VŠCHT Praha
Sensor arrays of tactile temperature and pressure sensors
AnnotationTactile 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.
Contact supervisor
Study place:
Department of Mathematics, Informatics and Cybernetics, FCE, VŠCHT Praha
Development of modern electromagnetic radiation shields as passive protection of information against eavesdropping
AnnotationThe 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.
Contact supervisor
Study place:
Department of Mathematics, Informatics and Cybernetics, FCE, VŠCHT Praha
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Updated: 20.1.2022 16:26, Author: Jan Kříž