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Technická 5
166 28 Prague 6 – Dejvice
IČO: 60461373 / VAT: CZ60461373

Czech Post certified digital mail code: sp4j9ch

Copyright: UCT Prague 2015
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Head of the Department

Prof. RNDr. et Bc. Petr Slavíček, Ph.D.
e +420 22044 3687
b Petr.Slavicek@vscht.cz

 ◳ SlavicekPetr_2021_copy (jpg) → (šířka 215px)

Secretary

Lucie Fialková
e +420 22044 4269
b Lucie.Fialkova@vscht.cz

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Our department is a part of Faculty of Chemical Engineering of Prague University of Chemistry and Technology. It provides a two-semester course in basic physical chemistry and two-semester tuition in laboratory practice. The aim of the course is to provide students with theoretical background for effective control of important chemical operations, for production of organic and inorganic chemicals, pharmaceutical and petrochemical products.

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In addition to this, in the following years the department provides advanced education in physical chemistry for selected students within the framework of its own specialization. These special courses are designed with emphasis on the research carried out in the department. The graduate will be qualified for a position of a manager or researcher mainly in chemical, petrochemical or pharmaceutical industry; however, this education qualifies him for a variety of other activities, too. For more information see the education.

Of course, the department provides the research work in the field of physical chemistry. The main goal is the applied thermodynamics, but we also study kinetic processes, membrane separations and deal with theoretical physical chemistry. For details see the research activities.

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Our students can find a lot of useful information for the basic physical chemistry and special courses on our web pages.

Textbooks in English

Some of our textbooks are available also in English

Lectures in English

Software

Software developed in our department includes both educational and scientific applications. It covers computer simulations, databases, and phase equilibria. More info on separate site.

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The joint seminars of Department of Physical Chemistry, University of Chemistry and Technology Prague and Institute of Organic Chemistry and Biochemistry (IOCB), Czech Academy of Sciences, will be held  on Fridays, at 2:30 pm in the conference room of Faculty of Chemical Engineering (4th floor, building A of UCT, room A402) or seminar room of IOCB (4th floor, building B "Květák, room B.4.29).

Upcoming talks in spring term 2023/24

v archive of seminars

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    [platne_od] => 04.01.2024 12:55:00
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Theoretical chemistry

Phase, interphase and chemical equilibria

Physicochemical properties

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Head of group

Prof. Květoslav Růžička, Ph.D.
kvetoslav.ruzicka(at)vscht.cz
e +420 22044 4116
A131

Team members

Prof. Michal Fulem, PhD.
Vojtěch Štejfa, PhD.
Alex Mathers
Václav Pokorný

Research topic

Description of the vapor-liquid and vapor-solid equilibria for i) high-boiling substances classified as potential contaminants; ii) organometallic compounds used as MOVPE precursors; iii) biogenic compounds (terpenes, fragrances, H-bonding compounds, infochemicals). This includes

a) experimental determination of vapor pressure in low-pressure region (below 1 kPa);

b) calorimetric determination of heat capacities and enthalpies of phase transitions for solids and moderately volatile liquids (temperature range from 2 K to 600 K);

c)state of the art ab-initio calculations of ideal gas thermodynamic properties;

d) simultaneous correlation (SimCor) of vapor pressures and thermal derived quantities, which allows evaluation of vapor pressure (and vaporization/sublimation enthalpies) in the region of extremely low vapor pressures, where direct determination is not feasible;

e) Development, validation and application of ab initio computational methodologies for calculations of thermodynamic properties, phase diagrams and polymorphism of molecular crystals;

f) Molecular-dynamics simulations and calculations of thermodynamic and structural properties of ionic liquids.

Sublimation enthalpies obtained by SimCor are used as a benchmark for development of ab initio methodologies leading to reliable lattice energies and prediction of sublimation equilibria.

Calorimetry is used also for studying novel inorganic materials used for fabrication of semiconductors; polyaromatic hydrocarbons and bitumens; compounds of pharmaceutical interest

 

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Head of group

 ◳ Eva Muchová (jpg) → (šířka 215px)Eva Muchová
ORCID: 0000-0002-3768-6208
X: @EMuchova10
email: eva.muchova@vscht.cz 

Eva Muchová completed her PhD at Charles University under the supervision of Professor Pavel Hobza (Insitutute of Organic Chemistry and Biochemistry AS CR). From 2016 she works in the group of Professor Petr Slavíček at UCT as an assistant professor. In October 2019, she started a postdoctoral research position with Professor Benedetta Mannucci at University of Pisa, focusing on methods for X-ray spectroscopies in solvent. In January 2021, she moved back to UCT. Recently, she also cooperates with Dr. Rebecca A. Ingle from UCL, Prof. Olle Björneholm from Uppsala University or Dr. Milan Ončák from University of Innsbruck.

Research interest

The research interests include theoretical modelling of optical spectroscopy and time-resolved X-ray spectroscopy, photoinduced processes in the soluttion phase, theoretical photodynamics in realistic extended systems (liquids and solids), development of new approaches for ionization and electronically excited states.

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Group leader

doc. RNDr. Michal H. Kolář, Ph.D.
b kolarh@vscht.cz
e 22044 4257
d A325

Group members

Ing. Josef Cikhart
Mgr. Michaela Černeková
Ing. Hugo McGrath
MSc. Felipe C. Nepomuceno
Bc. Petr Linhart
Bc. Martin Mašek
Bc. Jakub Žváček
Aneta Hrádková
Petr Chalupský
Rudolf Kvasňovský
Arian A. Ott

Research

We are research group that lies on the borders of chemistry, biology, and physics. Our passion is to study how biomolecules move. And you can believe us, they move like Jagger! The zoo of biomolecules includes proteins, nucleic acids, membranes, polysacharides, and what all you know. Together, they are biopolymers: bio-, because they perform a biological function, and -polymers, because they consist of many simpler building blocks. 

The function of biomolecules is tightly coupled to their structure and dynamics and we are keen to understand their underlying principles. Using large-scale computer simulation, database analyses, and statistical mechanics, we study details of biomolecular motion at atomistic resolution. Our favorite biomolecular beast is the ribosome (a cellular protein factory), but we also deal with smaller complexes and molecules. Although we do fundamental research, we believe that the problems we solve may help fight antibiotic resistance or design more efficient drugs against neurodegeneration, cancer or viral infections.

Figure: Bacterial ribosome cross section. The detail shows several conformations of a nascent peptide in the exit tunnel.

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Head of group

Ing. Marcela Dendisová, PhD.
b marcela.dendisova(at)vscht.cz
e +420 22044 3694
AK07a

Team members

Adéla Jeništová
Pavla Šimůnková
Milan Plicka
Martin Král
Ladislav Lapčák
Karolína Salvadori

Research topic

The research of the laboratory if focused on plasmonic nanomaterials and their use in the field of plasmonic-enhanced optical spectroscopies and near-field microscopy. We are interested in new preparation methods of metallic (Au, Ag and Cu) nanostructured systems applying different approaches (from classical chemical reduction, over electrochemical metal coating, vacuum sputtering, to “green” synthesis using natural products). We develop methodologies of surface-enhanced and tip-enhanced vibrational spectroscopic techniques (SEVS, TERS, SNIM) for characterization of nanostructured surfaces, studies of physico-chemical processes in single molecular layer on plasmonic antennas, e.g. in the presence of radiation (surface photocatalytic reactions). We study assembled systems in micron and sub-micron scale starting from model monolayers of small organic molecules, over biologically important compounds to real samples – tissues, extracts of natural materials. We use advanced instrumental equipment which allows us to combine optical spectroscopies with microscopic techniques from optical microscopy to nanoscopic techniques (AFM, STM etc.).

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 ◳ photox_2023 (png) → (originál)

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Head of group

prof. RNDr. Petr Slavíček, Ph.D.
petr.slavicek(at)vscht.cz
e +420 22044 3687
A135

Team members

Michal Belina
Jan Poštulka
Jan Polena
Jiří Janoš
Josef Filgas
Tomáš Jíra
Tomáš Ovad

Research topic

Laboratory of Theoretical Photodynamics aims at modeling interactions between photons and molecules. Due to advancement of laser technologies, light can be these days controlled in time, energy, or position with unprecedented precision. Our goal is to understand how we can control the molecules via the light. In our work we investigate a wide range of topics, e.g., biomolecular photostability, atmospheric photodynamical processes following the excitation of the molecules, interaction of molecules with high energy radiation or photoionization and charge-transfer reactions. At the same time, we aim to model molecules beyond the gas phase, investigating finite molecular aggregates or molecules in the condensed phase. Part of our work is also necessarily devoted to the development of new and more efficient techniques of molecular simulations. We develop new methods for simulating electronic spectra, new quantum chemical approaches or novel approaches for modeling solvent.

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Head of group

Assoc. Prof. Alexandr Malijevský, Ph.D.
alexandr.malijevsky(at)vscht.cz
e +420 22044 4093
A327

Research topic

We study structure and phase behaviour of fluids that are in contact with confining (solid) walls using methods of statistical mechanics. It is well know that in the case of a planar wall, the wall-gas interface can exhibit wetting transition at a particular subcritical temperature. Our primary concern is to investigate the role of a wall geometry in adsorption behaviour of generic fluid models and to predict possible novel surface phase transitions induced by the wall geometry. In particular, we wish to determine their order and, in the case of continuous transitions, to evaluate the pertinent critical exponents. These studies can also be extended for dynamical processes of non-equilibrium systems.

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Head of group

Assoc. Prof. Karel Řehák, PhD.
karel.rehak(at)vscht.cz
e +420 22044 4039
AJ02

Team members

Pavel Morávek

Alumni

Martin Klajmon
Jiří Velas

Research topic

The group focus on experimental determination of solubilities of solids, liquids and gases and on computational treatment of data that involves correlations and prediction of solubilities by means of equations of state and other thermodynamic models. The laboratory is equipped with experimental apparatuses (usually of own design) for measurement of phase equilibria and analytical instruments (GC, UV-Vis spectrophotometer, KF-coulometer, vibration tube density meter). An apparatus for determination of vapour–liquid equilibrium (at low pressures), an apparatus for measurement of gas solubilities (0.1–5 MPa) and various experimental devices for determination of liquid–liquid and solid–liquid equilibria are operated in the laboratory.

Correlations and predictions of solubilities are based on utilization of models for the excess Gibbs energy (Wilson equation, NRTL, UNIQUAC, UNIFAC, NRTL-SAC) and equations of state of the PC-SAFT type. Computational treatments of data are usually done by self-made programs.

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Head of group

Assoc. Prof. Ivan Cibulka, CSc.
ivan.cibulka(at)vscht.cz
e +420 22044 4063, +420 22044 3782
AI04

Research topic

Experimental study of density and speed of sound for highly diluted aqueous solutions of organic substances in wide ranges of temperature and pressure. Evaluation of quantities related to chemical potential. Prediction of properties of aqueous solutions of organic substances using group contribution methods.

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Head of group

Prof. Karel Friess, Ph.D.
karel.friess(at)vscht.cz
e +420 22044 4029
d A137

Team members

Ondřej Vopička
Dániel Gardenö
Tereza-Markéta Durďáková
Jana Floreková
Josef Schneider
Jonatan Štercl
Saeed Jamali Ashtiani

Alumni

Marek Lanč

Research topic

The laboratory specializes in studying membrane processes for separating gases, vapors, and liquids. The group has a wide range of experimental equipment for studying permeation, sorption, and pervaporation of compounds in membranes. Furthermore, the equipment for preparing nanoparticles (MOF) and polymer or graphene oxide membranes or composite materials with carbon nanotubes is also available. In addition, the group is also focused on surface modification of membranes and modeling the transport of compounds in membranes.

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Head of group

Ing. Štěpán Hovorka, Ph.D.
stepan.hovorka(at)vscht.cz
e +420 22044 4163
A401

Team members

Alena Randová

Alumni

Lidmila Bartovská

Research topic

The group is focused on a theoretical and experimental study of phase interfaces (vapor-liquid, liquid-liquid and solid-liquid) and colloidal systems. The particular topics are

a) Experimental study of the concentration and temperature dependence of surface and interfacial tension leading to an extension of a database with physical properties (e.g. solutions of organic non-electrolytes in water and aqueous solutions of inorganic salts and denaturants of proteins are the subject of the study)

b) A creation of a correlation equation (based on a theoretical model) that enables a quantitative description of mutual relations among physical properties of mobile phase interfaces (surface and interfacial tension) and a bulk of liquid phase (activity coefficients of components in the solution)

c) Experimental study of wettability of solids by liquids focused on pharmaceutical topics

d) Collaboration with ICPF of the CAS and IMC of the CAS on a project aiming at a resolution of racemic mixtures to particular enantiomers

e) Experimental study of physical properties of polymer membranes immersed in liquid solutions. Permeability and diffusion coefficients (i.e. kinetics of mass transport through the membrane), overall sorption of solution in the membrane and preferential sorption of particular components (phase equilibrium) and swelling of the membrane are measured. This activity is an extension (no duplication) of a research of Laboratory of membrane separation processes of Dr. Friess that is focused on membranes touched by gases and vapors

f) Experimental study of solutions of surfactants

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Head of the group

Assoc. Prof. Vladimír Dohnal, CSc.
vladimir.dohnal(at)vscht.cz
e +420 22044 4297
A133

Team members

Pavel Vrbka
Markéta Havlová

Research topic

The research group is engaged in experimental study of equilibria in multicomponent fluid-phase systems and related thermodynamic and thermophysical properties of dilute aqueous and non-aqueous solutions of organic substances. To this end, we employ a large variety of procedures of experimental thermodynamics including phase equilibria measurements (vapor-liquid, liquid-liquid, solid-liquid), calorimetric measurements (enthalpy of mixing, dissolution), volumetric measurements, and measurements of viscosity and optical properties. Currently, we focus mainly on technologically, interesting systems with ionic liquids (IL), deep eutectic solvents (DES) and dilute aqueous solutions of volatile organic compounds (VOC) environmental and sensoric significance. Long-term effort of the group is devoted to experimental method and procedure development. New methods for determination of limiting activity coefficients, selectivity of non-volatile separation agents, mixing enthalpies and solubilities belong to our achievements in this direction.  

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Head of the group

RNDr. Mgr. Jan Heyda, Ph.D
b jan.heyda@vscht.cz
e +420 22044 4297
A133

Team members

Kuhan Chandru (junior researcher - ChemJets)
Jakub Polák 
Daniel Ondo (experimental)
Adam Kovalčík (experimental)
Denis Zadražil
Martin Melčák
Emil Pavelka

Research topic

In terms of computer simulations, we study the behavior of biomolecules in aqueous solutions, their thermodynamics and kinetics, action of salts and osmolytes. Grounded in the knowledge of molecular interactions we can rationalize the stability of protein native state, determine the solubility, or quantify the electrophoretic mobility. Moreover, for fast qualitative description of polymer and protein thermodynamics, we can determine in silico key parameters, which are further applied in thermodynamic models. Our approach is based on defining system key properties, applying an simulation protocol of optimal sampling efficiency, and finally evaluate the target property via statistical analysis of simulation data.

Website of Laboratory of modeling of complex systems

link to own website (in English)

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Head of group

Assoc. Prof. Pavel Chuchvalec, CSc.
pavel.chuchvalec(at)vscht.cz
e +420 22044 4023
AJ02

Research topic

Development of methods for calculation and estimation of physical-chemical properties on the base of characteristic constants of compounds.   Experimental data collection, their verification and critical evaluation. Finding appropriate correlation relationships. Utilization of database structures and program means for the efficient storage and retrieval of this information.

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Head of the group

prof. RNDr. Jiří Kolafa, CSc.
jiri.kolafa@vscht.cz
e +420 22044 4257
A325a
https://web.vscht.cz/~kolafaj

Team members

Jiří Janek
Martin Klíma

Research topic

We investigate systems of many molecules by theoretical as well as pseudoexperimental methods using classical statistical thermodynamics.

While applying theoretical approaches as diagrammatic techniques and integral equations, we make use of modern methods of computer algebra.

The pseudoexperiment includes molecular dynamics and Monte Carlo simulations. We study a range of systems, from lattice models (e.g., of ice) to simple molecular system (hard spheres) to atomistic models (water and ice, salts, solutions). We also develop simulation methodology and force fields.

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Software developed in our department includes both educational and scientific applications. It covers computer simulations, databases, and phase equilibria.

  • The database of thermodynamic properties CDATA will help you with physical chemistry calculations.
  • MACSIMUS is a general package for molecular dynamics simulations and molecular modeling of systems ranging from mixtures of fluids to proteins.
  • HSMD is a highly optimized code for molecular dynamics of hard spheres.
  • NSK is a graphically-oriented tool for phase equilibria calculations of binary fluid mixtures including global phase diagrams.
  • SIMOLANT is a demo to our course on Molecular modeling and simulation. It shows molecules in gas, liquid, and solid states.
  • E-generalized diagram (web application for the Redlich-Kwong EOS in reduced units).
  • Computing clusters: Local Guide
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UCT Prague
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Copyright: UCT Prague 2015
Information provided by the Department of International Relations and the Department of R&D. Technical support by the Computing Centre.
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