Institute of Chemistry
Research
Research Competences
One of the most important characteristics of the institute’s basic research topics is that they possess cooperation potential that can be linked to industrial partners. The coherence of the different research topics is particularly important in this system, as they imply a shared knowledge base, infrastructure, and, not least, a common staff.
Carbon Dioxide Research Group
Head: Dr. Péter Mizsey – Full Professor
In today’s environmental context, reducing anthropogenic carbon dioxide emissions is a high priority, as CO₂ is the most abundant greenhouse gas present in the atmosphere. Its concentration in the Earth's air is continuously increasing and is currently approaching 410 ppm.
Therefore, in January 2018, the University of Miskolc established the professional network called the “Environmental Carbon Dioxide Partnership,” with the aim of effectively contributing to the reduction of CO₂ emissions in cooperation with major Hungarian companies, while also focusing on the topics of renewable energy and raw materials. Within this partnership network — coordinated by the head of our research group — there are opportunities for rapid exchange of information and professional news, building effective partnerships, and discussing innovative solutions.
The research topics of our group fit organically into the objectives of the partnership network and vice versa. Together with the Partnership, the Research Group examines:
- the possibilities for reducing anthropogenic CO₂ emissions,
- solutions for the efficient storage of renewable-based energy,
- the production of renewable-based raw materials that can be carried out in parallel with energy storage.
These three challenges can be solved simultaneously if we consider carbon dioxide as the platform molecule of the circular economy. The professional work, however, takes place on two levels:
- technological level
- macroeconomic level
At the technological level, we develop and align the effective elements of a CO₂-based circular energy economy, such as:
- CCU – Carbon Capture and Utilization;
- involvement of clean coal technologies;
- examining the ability of algae to utilize CO₂;
- producing hydrogen by water electrolysis using electricity generated from renewable sources;
- converting CO₂ with hydrogen into methane (natural gas) or methanol;
- methane and/or methanol produced for energy purposes form the basis of renewable feedstock supply; see George Olah, The Methanol Economy;
- energy production from the produced methane or methanol.
Computational Chemistry Research Group
Head: Dr. Milán Szőri – Full Professor
Quantifiable chemical properties can be computed using mathematical models, which raises the obvious question: why compute quantities that are measurable? With current experimental technologies, measurement capacity is often limited, or quantitative information can only be obtained with difficulty and at high cost. Knowing the results of computations, experimental design can be rationalized, the number of expensive measurements optimized, and experimental risks reduced. With predictive model calculations, we can also associate structural information or structural changes with the chemical processes under study, which in many cases cannot be inferred from the signals recorded during experiments. In the Computational Chemistry Research Group, together with three PhD students, we perform such model calculations. The general instrument of these calculations is the computer, and the general measurement tools are quantum-chemical and molecular simulation models encoded in software.
We focus our research on the following main areas:
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Mechanistic studies
One of our research directions is the high-accuracy thermochemical description of molecules using quantum-chemical models. We can estimate, with chemical accuracy (≤ 1 kcal/mol), the gas-phase standard enthalpy of formation, heat of combustion, and heat capacity of molecules, thereby supplementing the thermochemical group-additivity values used for designing and operating processes in the chemical industry. We also perform accurate thermochemical predictions for currently used and potential future biofuel components of internal combustion engines. By modeling the elementary steps of pyrolysis and oxidation of these molecules and applying kinetic models, we determine product distributions and the corresponding absolute rate constants at various temperatures and pressures. In many cases, there is no direct experimental information on the intermediates formed, yet these species determine the course of the reaction. The quantum-chemical models we use are suitable for identifying these species and mapping their subsequent transformations.
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Molecular database development
We have developed a computational protocol suitable for calculating the thermochemical data of a large number— even several hundred thousand—of different molecules, collecting their data, and organizing them into a database.
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Molecular investigation of interfacial phenomena
Among interfacial phenomena, we investigate the adsorption properties of small molecules at the vapor/ice interface. Monte Carlo simulations are suitable for computing adsorption isotherms at different temperatures. At various relative pressures along the isotherm, we can obtain information on the structural, orientational, and energetic characteristics of the adsorbed layer and on the factors influencing adsorption.
In classical molecular dynamics simulations of liquid mixtures, we primarily focus on the structure of the liquid/vapor interfacial layer and on intermolecular interactions, but we have also performed calculations on solution structure. Classical molecular dynamics is generally applicable to non-reactive systems; for example, we investigate interactions between carcinogenic molecules and the membrane bilayer.
The broad spectrum of our topics demonstrates that computational chemistry provides valuable information across many areas of chemistry.
Analytical Research Group
Head: Dr. Gábor Muránszky – Associate Professor
The analytical activities of the Institute of Chemistry naturally include classical and small-instrumental analytical methods for the determination of organic and inorganic components. Without claiming completeness, we mention the analysis of various natural and wastewater samples; determination of specific electrical conductivity, pH, and total salt content; and the identification and quantification of inorganic and organic components by potentiometric and pH-metric procedures. Our analytical procedures are complemented by spectrophotometric studies for determining the phosphate, nitrate, ammonia, and phenol contents of inorganic and organic substances.
The moisture content, loss on ignition, ash content, and non-volatile content of various solid materials significantly determine their suitability for energy applications.
Elemental analysis
Derivatograph, thermogravimeter: General-purpose instruments. They enable the study of processes occurring during the heating of various materials (mass loss, exothermic and endothermic processes, phase transitions, allotrope transformations, etc.) from room temperature up to 1000 °C.
C, H, N, S elemental analyzer – Vario Macro (Elementar GmbH): Used to determine the C, H, N, and S contents of various (primarily organic) samples.
Atomic absorption spectrometry (AAS): Used for elemental analysis of various samples—organic and inorganic alike. Approximately 65 elements can be determined with it. Its main advantage is the exceptionally good detection limit. Its application is recommended when very high sensitivity is required and ICP does not provide this for the given task.
Inductively coupled plasma (ICP) spectrometry: Suitable for elemental analysis of various samples (practically any type). Among its advantages are the capability to determine many elements (about 75) even simultaneously, in most cases with excellent detection limits; relatively few chemical interferences; and a linear or near-linear relationship over several orders of magnitude between the intensity of emitted light and the concentration of the element in the sample.
Analytical studies of organic compounds
Thermogravimetry and infrared spectroscopy: Used in combination or separately for the study of carbon nanotubes and for the identification of organic compounds (e.g., verification of adhesive sample identity, catalysis studies). The development of analytical procedures related to polyurethanes is of particular importance. Our FTIR instrument is suitable for the analysis of gas, liquid, and solid samples alike. When coupled with a thermogravimeter, it is also suitable for analyzing gaseous components and decomposition products evolved during the thermal degradation of the material under study.
Chromatographic methods
Separation of thermally stable, volatilizable organic compounds for qualitative (mass-selective detector) and quantitative determination—especially for components present at ppm and sub-ppm concentrations. One of our GC-MS instruments is equipped with a thermal desorber and a cryofocusing unit; using the associated VOC chamber, it is possible to determine the volatile content of larger (plastic) parts.
Methods suitable for the determination of poorly volatilizable, thermally sensitive, higher-molar-mass organic compounds and inorganic anions (ion chromatography) are also applied. They are suitable for the analysis of both environmental and biological samples. The institute currently operates one HPLC system (with UV-VIS, fluorescence, electrochemical, and refractive index detectors) and one UPLC-MS instrument. Applications include caffeine determination and the determination of pharmaceuticals and pharmaceutical residues from waters. We will return to demonstrate the capabilities of the latter instrument when presenting the activities of the Molecular Diagnostics Research Group.
Nanostructured Materials Research Group
Head: Dr. László Vanyorek – Associate Professor
The main profile of the research group is the synthesis of nanostructured materials, the mapping of their properties, and basic research aimed at their industrial applications.
Catalyst development
Our research focuses on developing novel catalysts that are well applicable in product development and production tasks related to the profiles of chemical industry stakeholders in the region. We are achieving successful results in elaborating catalyst manufacturing processes that can be effectively applied in aniline synthesis, CO₂ hydrogenation, and halogenate removal.
Production of composite materials
The goal of producing composite materials is to endow polymers with special properties that cannot be achieved with additives in the macroscopic size range. Due to their size and structure, nanostructured materials possess numerous physical and chemical properties that fundamentally differ from those of members of the same material family at the macroscopic scale. Using various nanostructured allotropes of carbon, the group develops electrically conductive lubricants. The production of polymer nanocomposites is another key part of our research activity. By doping with nanoparticles, we develop plastics that are well suited for electromagnetic interference (EMI) shielding. Our plastics containing carbon nanotubes exhibit outstanding mechanical strength. We are continuously developing formulations that, through the application of nanotechnology, yield additives enabling antimicrobial surfaces in various plastics.
Synthesis of biologically active nanostructures
This research area aims to create biologically active nanostructures that are well applicable in nanomedicine. When combined with appropriate proteins, they help reduce oxidative stress. One phenomenon associated with the onset of Alzheimer’s disease—oxidative stress—can be mitigated by employing selenium nanoparticles. In our work, we produce selenium nanoparticles in a biocompatible dispersion medium; the resulting preparation is suitable for biological testing.
Synthetic Chemistry Research Group
Head: Dr. Zsolt Fejes – Associate Professor
The main research focus of the synthetic group is on polyurethanes and, in connection with this, on isocyanates and polyols. In polymer production, our goal is, on the one hand, to synthesize new types of polyurethanes (foams, elastomers), primarily by using materials (e.g., nanomaterials, fluorescent compounds) that impart special functions to the polymer or improve its physical and mechanical properties.
Our experiments also help us achieve the goal of building a database through which we can potentially reveal relationships that aid in understanding certain correlations between the compounds used, the applied reaction conditions, and the characteristics of the product.
With the microreactor available to us—leveraging the support of the Institute’s analytical chemistry workgroup—excellent opportunities arise to study the kinetics of isocyanate–alcohol reactions. The instrument allows the execution of reactions involving small quantities of special isocyanates and alcohols; due to the microreactor’s nature, temperature control (and the control of potential side reactions) can be achieved optimally.
Our research is conducted with the involvement of BSc, MSc, and PhD students.
Computer-Aided Molecular Design Research Group
Head: Dr. Béla Fiser – Research Fellow
The members of the Research Group of Computer-Aided Molecular Design (CAMD) work at the intersection of chemistry, biology, and physics. The aim of the CAMD is to connect theoretical and experimental research, and to investigate and explain natural phenomena and industrial processes with the help of computational chemical models.
The group members have a broad research portfolio. Within the framework of various projects, they are engaged in, among others, the design and synthesis of new types of materials (with special focus on environmentally friendly polyurethanes, GINOP-2.3.4-15-2016-00004), space-chemistry processes (NTP-NFTÖ-17-B-0352), catalytic reactions, and the study of the properties of sulfur-containing biomolecules (ÚNKP-17-4-I-ME/17).
The research group was established within the Institute of Chemistry (University of Miskolc, Faculty of Materials Science and Engineering) in the summer of 2017 as the result of the collaboration between Andrea Guljas (visiting student, University of Toronto), Dr. Anita Rágyanszki, Prof. Dr. Imre G. Csizmadia, and Dr. Béla Fiser. Later that summer, MSc student Min-Yen Lu joined the group and became involved in the research on the design of environmentally friendly polyurethanes. He wrote his Scientific Students’ Conference (TDK) thesis on this topic, with which he won first place at the Scientific Students’ Conference of the Faculty of Materials Science and Engineering of the University of Miskolc, as well as the award for the best presentation in his section, with the topic “Molecular Design of Sugar-Based Polyurethanes.” Recently, MSc student Enikő Hudi has also joined the CAMD group. She enthusiastically began her research and is currently studying the properties of sulfur-containing biomolecules and their potential applicability in the synthesis of polyurethanes.
Molecular Diagnostics Research Group
Head: Dr. Csaba Váradi – Research Fellow
Glycosylation is a post-translational modification of synthesized proteins, during which carbohydrate chains composed of monosaccharide units are enzymatically attached to specific glycosylation sites. The structural heterogeneity of glycans may vary in different diseases. Such variations can serve as indicators of biochemical processes taking place in cells, thus glycosylation analysis has significant potential in biomarker research.
However, the complexity of glycans requires the use of the most advanced instrumental analytical techniques, such as capillary electrophoresis (CE) and high-performance liquid chromatography (HPLC). By applying these technologies, sugar structures enzymatically cleaved from proteins can nowadays be easily separated. Beyond separation, detection is becoming increasingly important, with mass-selective (MS) detectors gaining prominence.
Instrumental analysis of glycosylation is also one of the profiles of the biology group established within the Institute of Chemistry. The available Waters Acquity-SQD UPLC-MS system is a highly advanced analytical platform capable of easily analyzing any complex oligosaccharide. Owing to its high reproducibility, even when examining several hundred samples, it generates precise and reliable data, enabling the analysis of blood samples from larger patient populations.
In many cancer cases, tumor alterations can only be confirmed through imaging diagnostic methods or biopsy; therefore, there is an urgent need for blood-detectable markers that allow early recognition of pathological changes. Based on this, our plans include the glycosylation analysis of blood glycoproteins in various cancer diseases, with particular focus on differences between stages and their utilization as biomarkers.
Polyurethane Research Group
Head: Dr. Béla Viskolcz Full Professor
Our long-term goal is the design and synthesis of biodegradable polyurethane systems, for which we already know or can produce the microorganisms capable of carrying out biological degradation. The following scheme summarizes the long-term plans of the research group.
Polyurethane is a material formed by the chemical reaction of a diisocyanate with a polyol. Once the reaction occurs, a safe and highly versatile material is created. Depending on the choice of material combinations, it may possess a wide range of properties (flexibility, elasticity, rigidity). Methylene diphenyl diisocyanate (MDI) and toluene diisocyanate (TDI), aromatic diisocyanates, together with polyols, constitute the building blocks of polyurethanes.
The design of new multi-component plastic raw material systems offers an almost infinite number of possible starting material combinations, and likewise, there is no theoretical limit to the possible number of final products (see Scheme 1).
The first step in polymer design is monomer design. The toolbox of combinatorial chemistry, combined with modern synthetic chemistry, provides numerous and highly diverse reaction systems to replace the traditional MDI and TDI feedstocks. The family of polyalcohols, the other main component, possesses similar variability. As many of these compounds are carcinogenic, their physiological effects must also be considered in terms of decomposition products and recyclability. The goal of the urethane-forming reaction is the design and synthesis of compound libraries with properties comparable to the known components.
After the design and laboratory-scale synthesis of modern urethanes, we can produce the final products on an industrial scale in a fully automated (Industry 4.0) environment, making them suitable for immediate application. The complete spectrum of properties of the manufactured products can be measured with state-of-the-art equipment. In addition to determining mechanical, chemical, and biological properties, we also carry out aging and complete degradation studies.