Research Projects
- Recycling of waste oils for the metalworking industry and electromobility (ROKPRE)
Czech title: Recyklace odpadních olejů pro kovozpracovatelský průmysl a elektromobilitu
2026–2028
Abstract: The project focuses on developing an innovative technology for recycling synthetic and mineral waste oils. By combining filtration, drying, crystallization and distillation methods, a comprehensive process will be developed to produce high-quality lubricants and hydraulic fluids for use in the metalworking industry and electromobility. The project will strengthen the circular economy, reduce the environmental burden, contribute to energy efficiency and support the competitiveness of the Ústí nad Labem Region. - Laboratory for high value-added industry (LabPrům)
Czech title: Laboratoř pro průmysl s vysokou přidanou hodnotou
2026–2028
Co-funded by the European Union
Abstract: The project aims to build a modern research infrastructure for the characterization of solids in the pharmaceutical industry. It employs advanced analytical methods, in particular dynamic vapor sorption (DVS), to optimize the properties, stability and efficacy of drugs. It fosters links between UJEP and industry and the transfer of know-how into practice, and increases the competitiveness of the region. - Chemical processing of raw materials for the semiconductor industry
Czech title: Chemické zpracování surovin pro polovodičový průmysl
2026–2028
Co-funded by the European Union
Abstract: The project focuses on developing innovative procedures for the chemical processing of raw materials for the semiconductor industry. The aim is the efficient production of high-purity SiHCl₃ and SiCl₄ precursors from locally available siliceous raw materials, with an emphasis on lower energy demand, waste minimization and stronger regional competitiveness. - Advanced stationary phases for UHPLC and preparative chromatography
Czech title: Pokročilé stacionární fáze pro UHPLC a preparativní chromatografii
2026–2028
Co-funded by the European Union
Abstract: The project aims to develop and implement a new HPLC/UHPLC stationary phase based on BEH (Bridged Ethylene Hybrid) technology that will improve stability and lifetime in the separation of small molecules over a wide pH range. The intention is to optimize material preparation, reduce production costs and extend its use in preparative chromatography, particularly in pharmaceuticals. The work includes studies of retention properties and selectivity, and stability tests at extreme pH. - Production technology of anhydrous salts of polyhedral borates (SOPOBOR)
Czech title: Technologie výroby bezvodých solí polyhedrálních borátů
Operational Programme Technologies and Applications for Competitiveness (OP TAK), Aplikace – call I, reg. no. CZ.01.01.01/01/22_002/0000491; 2023–2026
Beneficiary: T. Jelínek (Katchem Praha spol. s r. o.)
Partner with financial contribution: V. Šícha (Department of Chemistry, UJEP)
Student Grant Competition (SGS) projects
- Preparation and characterization of poly(anionic) heteroboranes
Czech title: Příprava a charakterizace poly(aniontových) heteroboranů
SGS UJEP, UJEP-SGS-2025-53-001-3
Principal investigator: V. Greguš
Supervisor: V. Šícha - Alternative synthesis of chloroxine from melts and liquefied gases
Czech title: Alternativní syntéza chloroxinu z taveniny a zkapalněných plynů
SGS UJEP
Principal investigator: M. Babor
Completed projects
- Aqueous salt mixtures under extreme conditions: Accurate experiments, molecular simulations and modeling
Czech title: Vodné směsi se solemi při extrémních podmínkách – přesné experimenty, molekulární simulace a modelování
Czech Science Foundation (GA ČR) 22-03380S; 2022–2024
Principal investigator: V. Vinš (Institute of Thermomechanics, CAS)
Co-investigator: I. Nezbeda (Department of Chemistry, UJEP)
Team members: F. Moučka, J. Škvára (Department of Informatics, UJEP), M. Klajmon (Department of Chemistry, UJEP) - Separation of enantiomers by chiral membranes: Experiment and simulation
Czech title: Separace enantiomerů chirálními membránami: Experiment a simulace
Czech Science Foundation (GA ČR) 20-06264S; 2020–2022
Principal investigator: I. Nezbeda (Department of Chemistry, UJEP)
Co-investigator: P. Sysel (University of Chemistry and Technology, Prague) - Properties of water-based heat transfer fluids under extreme conditions
Czech title: Vlastnosti teplosměnných tekutin na bázi vody při extrémních podmínkách
Czech Science Foundation (GA ČR) 19-05696S; 2019–2021
Principal investigator: V. Vinš (Institute of Thermomechanics, CAS)
Co-investigator: I. Nezbeda (Department of Chemistry, UJEP) - Separation of racemic mixtures by membrane processes
Czech title: Separace racemických směsí membránovými procesy
Czech Science Foundation (GA ČR) 17-00089S; 2017–2019
Principal investigator: I. Nezbeda (Department of Chemistry, UJEP)
Co-investigator: P. Sysel (University of Chemistry and Technology, Prague) - Properties of water and seawater in metastable states: Experiment, molecular simulation and thermodynamic modeling
Czech Science Foundation (GA ČR) 16-02647S; 2016–2018
Principal investigator: J. Hrubý (Institute of Thermomechanics, CAS)
Co-investigator: I. Nezbeda (Department of Chemistry, UJEP)
Students funded by the grant: J. Škvára - Polymer solutions in an external field: Molecular understanding of electrospinning
Czech Science Foundation (GA ČR) P208/12/0105; 2012–2015
Principal investigator: I. Nezbeda (Department of Chemistry, UJEP)
Co-investigator: D. Lukáš (Technical University of Liberec)
Students funded by the grant: J. Škvára, R. Saňa, J. Kontra
Abstract: The project studies polymer solutions subject to an external electric field with respect to the technology of electrospinning from the free surface. Using molecular modeling and molecular simulations complemented by experiment, an attempt is made to reveal relations between various molecular and/or thermodynamic properties affecting the process of electrospinning, particularly, given a specific polymer and solvent, the relations of the conformational behavior of the polymer, concentration and composition of the solvent and strength of the electric field to the surface tension and diffusivity. These results will then provide the input information into semiempirical and theoretical macroscopic methods. The conclusions and recommendations are verified by comparison with experimental data obtained also within this project. - Nonadditive interactions in aqueous solutions of electrolytes: Role of polarizability and cross interactions
Bilateral Czech–US project; 2012–2014
Principal investigators: I. Nezbeda (Department of Chemistry, UJEP), A. A. Chialvo (Oak Ridge National Laboratory)
Abstract: The ultimate goal of the project is to develop accurate transferable force fields for simple (mono-, di-, and tri-valent) ions consistent with the polarizable GCP model of water for the description of both bulk and interfacial aqueous systems over a wide range of compositions and thermodynamic states. - Solubility of nonpolar fluids in water: A molecular based study
Czech Science Foundation (GA ČR); 2012–2014
Principal investigator: J. Jirsák (Department of Chemistry, UJEP)
Abstract: The proposed project aims at providing a molecular understanding of dissolution of nonpolar gases and liquids in water as a rigorous basis for the description of phase equilibria via equations of state (EoS’s). Mixtures of hard and pseudo-hard bodies are utilized as a reference system for the equation of state within the perturbation theory of fluids. Monte Carlo simulation is used to obtain EoS’s of the reference mixtures. Subsequent calculations are focused mainly on determination of solubilities (Henry’s constants) and their temperature dependence, which is not well reproduced by traditional chemical-engineering tools. - Plasma-chemical modification of phyllosilicates for functional nanostructures
Czech title: Plazmo-chemické modifikace fylosilikátů pro funkční nanostruktury
Czech Science Foundation (GA ČR) 13-06989S
Principal investigator: P. Čapková (Department of Physics, UJEP)
Team member: J. Rejnek (Department of Chemistry, UJEP) - Molecular-level study of vapor–liquid equilibria of multicomponent mixtures for applications in the chemical industry
Czech title: Studium rovnováhy kapalina–pára vícesložkových směsí na molekulární úrovni pro využití v chemickém průmyslu
Czech Science Foundation (GA ČR) P208/11/P392; 2011–2014
Principal investigator: M. Škvorová (Department of Chemistry, UJEP)
Abstract: The main goal of the project is to develop new methods for determining vapor–liquid equilibria of multicomponent mixtures by Monte Carlo molecular simulations, particularly for calculating the dew-point temperature and pressure (“Dew T” and “Dew P” methods). A further goal is to demonstrate their application to various problems in the chemical industry. In the first part of the project, the proposed method will be tested on multicomponent mixtures described by a simple pair potential (the Lennard-Jones model). The algorithm will then be extended to substances relevant to selected applications in the chemical industry. - Simple and complex models of aqueous solutions: The role of nonadditive interactions
Czech title: Jednoduché a komplexní modely vodných roztoků: Úloha neaditivních interakcí
Grant Agency of the Czech Academy of Sciences (GA AV ČR) IAA400720802; 2008–2012
Principal investigator: I. Nezbeda (Department of Chemistry, UJEP)
Abstract: Aqueous solutions of lower alcohols and typical volatile organic compounds, represented by nonadditive pseudo-hard bodies and by realistic nonpolarizable and polarizable models, will be studied by computer simulations at both simple and complex levels. The simple models will serve as a starting point for developing a (perturbation) theory of these substances and their mixtures. Simulations of the complex models will examine the role of nonadditive interactions introduced via polarizability and/or modified cross interactions. The emphasis on nonadditive models and the corresponding theory stems from the failure of standard additive approaches to reproduce experimental data reliably over the entire concentration range. The development of computer simulation methodology, an integral part of the project, includes efficient methods for simulating polarizable substances and their extension to the determination of phase equilibria. - Determination of phase and volumetric behavior of fluids and fluid mixtures for processes at superambient conditions: Molecular theory and experiment
Czech title: Stanovení fázového a stavového chování tekutin a tekutých směsí pro procesy probíhající za superambientních podmínek: Molekulární teorie a experiment
Grant Agency of the Czech Academy of Sciences (GA AV ČR) IAA400720710; 2007–2011
Principal investigator: K. Aim (Institute of Chemical Process Fundamentals, CAS)
Co-investigator: T. Boublík (Faculty of Science, UJEP)
Abstract: The project focuses on developing accurate and practically applicable relations for calculating the thermophysical properties of real fluids composed of nonspherical, polar and associating molecules, and of their mixtures, based on the latest results of molecular theories of fluids supported by computer molecular simulations. Two main lines of research will be pursued: (i) development of equations of state for various classes of fluids based on reference fluids of primitive models, and (ii) improvement of the perturbation theory and virial expansion of a model fluid of convex molecules interacting via the Kihara potential. The project also includes experimental determination of the thermodynamic properties of selected systems needed to validate the approach. The resulting relations should be formulated in closed form and should allow the thermophysical properties of fluid mixtures to be calculated with accuracy sufficient for the design of chemical and separation processes.