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[platne_od] => 31.10.2023 17:11:00
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Department of Solid State Chemistry is focused on materials, methods (X-ray diffraction analysis), and industry applications. A wide choice of Bc., MSc., and Ph.D. programs comprises chemistry and technology of inorganic materials, X-ray diffraction analysis for the pharmaceutical industry, and heavy metal migration in the environment.
The research work of the department deals with two basic topics:
Application of X-ray diffraction methods in pharmaceutical industry, research, production, and quality check
Applied mineralogy
History of Department
The staff of the Department follows the tradition of the former Department of Mineralogy. Professor F. X. M. Zippe has established mineralogical collections in 1835, which were later enriched and perfected by Professor A. Ondřej (1887-1956). The mineralogical collections are the well-known treasure of the institute. The X-ray diffraction methods were introduced to our department in 1945 and have remained the prime analytical method of our department.
Cooperation
The Department has an official cooperation with the company Teva Czech Industries s. r. o. since 1991.
Department of Solid State Chemistry is focused on materials, methodics (X-ray diffraction analysis) and industry applications. A wide choice of Bc., MSc., and Ph.D. programs comprises: chemistry and technology of inorganic materials, X-ray diffraction analysis for pharmaceutical industry and heavy metal migration in the environment.
The research work of the department deals with three topics:
Application of X-ray diffraction methods in pharmaceutical industry, research, production and quality check
Applied mineralogy
Migration of heavy metals in the environment
History of department
Staff of the Department follows the tradition of the former Department of Mineralogy. Professor F. X. M. Zippe has established mineralogical collections in 1835, which were later enriched and perfected by Professor A. Ondřej (1887-1956). The mineralogical collections are the well-known treasure of the institute. The X-ray diffraction methods were introduced to our department in 1945 and have remained the prime analytical method of our department.
Mineralogical collections at the Prague Institute of Chemical Technology belong to the oldest and best organized university collections. They are internationally registered in a list of world-known collections in Europe.
The first mineralogical collections was created by professor F. X. M. Zippe for pedagogic purposes of the Technical College in Prague in the year 1835. The basis of this collection has enlarged professor Jan Krejci, whose detailed catalogue of minerals issued in the year 1899 has been preserved till the present days. After the first world war the head of the Mineralogy Department was professor Augustin Ondrej. He made his life goal to finish and shape the mineralogical collections in such form which would well serve also to the next generation as a basis of science and pedagogic work. Purchases, donations, collecting expeditions and numerous exchanges have increased the collection from 2 102 to 23 861 inventory numbers. This was also the last entry of professor Ondrej, who passed away on 22 nd July 1956. His successor professor Jan Kaspar visited his life-time perhaps all continents of the world, studying minerals and their deposites. He collected minerals in all countries he visited.
Organization of collections
In the present form the mineralogical collections cover several units. In the first place is the systematic collection which is located in the main large collection hall. In an adjacent smaller room there is the collection of decorative and gem stones. Supplementary collections are located in the corridor in front of the main hall. They include crystalographical, terminological and petrographical collections and further the collections of industrial and technical raw materials. In the so called small collection hall geaochemical and genetic collectioons of minerals are installed. Here are also exhibited collections of meteorites and tektites.
Visiting of the collections
You can visit our mineralogical collections as follows:
prof. Ing. František Kovanda, CSc. Ing. Michaela Dvořáková, Ph.D. Szabolcs Muráth, Ph.D.
Migration of heavy metals in the environment
Due to their structure and sorption properties, some inorganic materials are used to remove toxic substances that are undesirable in the environment. Such materials are clay minerals, iron oxides and hydroxides or zeolites, but also biosorbents, eg biochar.
What toxic substances are we investigating?
Especially arsenic, antimony and selenium, their geochemical properties, stability in waters and soils, transport through the environment.
Symptoms of arsenicosis
What materials do we use to decontaminate affected areas?
To decontaminate stressed areas, we use natural materials based on oxides of iron, aluminum and manganese, but especially aluminosilicates (clay minerals) in their original and modified form. Such materials are tested as selective sorbents suitable for removing toxic substances from soils and waters. We are also newly investigating biological sorbents (biochar), which promise perspective, cheap and ecological solutions in environmental protection.
Original and modified clay sorbents
Mechanism of Fe bonding to the surface of the clay matrix
The second research area is focused on finding the optimal conditions for decontamination of a specific loaded system and designing the appropriate remediation technology.
Leaks of acid mine waters in the Kutná Hora district (high concentrations of arsenic and iron)
How do we measure the concentrations of arsenic, antimony and selenium?
Concentrations of arsenic, antimony and selenium are measured by Atomic Fluorescence Spectrometry with Hydride Generation (HG-AFS) on a PSA 10.055 Millennium Excalibur instrument (manufactured by PSAnalytical, Kent, UK), which allows the determination of trace concentrations of these hydride-forming elements within the detection limit.
Semi-quantitative analysis of solid samples is performed by X-ray fluorescence spectroscopy (XRF) on a Rigaku NEX QC energy dispersive spectrometer (manufactured by Applied Rigaku Technologies, Inc., Austin, TX, USA) which allows the determination of elements from sodium (11Na) to uranium (92U) in solid substances, liquids, powders and alloys.
Zeolites
Zeolites are crystalline hydrated aluminosilicates of alkaline metals alkaline earth metals. The basic of zeolite structure is anionic frame of Si and Al T-atoms, which are tetrahedral coordinated with oxygen atoms. By reason of electrostatic forces it is not possible to make an Al-O-Al bond. Tetrahedrons form single or multipath circles, thereby cavities with diferent size originate in zeolite structure. These cavities are connected by channels. Non-frames cations are not fixed closely and can be changed for another cations. Zeolites are often used in ion-exchange reactions, have unique properties as sorbents and molecular sieves, and play important role in heterogenous catalysis. Zeolites offer in natural localities and a number of it was prepared synthetically.
Structure of zeolites
In the Department of Solid State Chemistry, a synthesis technology was developed based on the hydrothermal reaction of fly-ashes (from power plants) and certified many use-possibilities of these zeolites (heavy metal cations separation, radioactive isotopes separation from wastewater, use in agriculture, etc.).
What do we study about zeolites?
preparation of so-called geopolymer zeolites (zeolites A, X and P) from brick tablecloths
separation of water from the water-ethanol system (preparation of absolute alcohol)
influencing the sensory properties of wine by natural and synthetic zeolites
recirculation systems for fish farming.
Layered double hydroxides and mixed oxides
Layered double hydroxides (LDHs), known also as hydrotalcite-like compounds or anionic clays, represent a group of important inorganic materials usable in many applications. Their chemical composition can be expressed by the general formula MII1-xMIIIx(OH)2An-x/n·yH2O where MII and MIII are divalent and trivalent metal cations and An- is an n-valent anion. These compounds have a layered crystal structure composed of positively charged hydroxide layers [MII1-xMIIIx(OH)2]x+ and interlayers containing anions and water molecules. The value of x, usually in the range from 0.20 to 0.33, represents a portion of trivalent metal cations substituted in hydroxide layers. Layered double hydroxides exhibit anion-exchange properties; a weak bonding between the hydroxide sheets and interlayer anions enables their exchange for the other ones. At moderate temperatures (up to about 500 °C) layered double hydroxides are decomposed to form mixed oxides of MII and MIII metals. These mixed oxides are rehydrated in aqueous solutions; the rehydration process results in reconstruction of the layered LDH structure and intercalation of anions from the solution into interlayers. This unique property of layered double hydroxides can be employed for preparation of compounds intercalated with various anions and polar molecules or in removal of undesirable components from solutions. The delamination/restacking procedure, when LDHs are restacked from colloidal dispersion formed by their delamination in a suitable solvent, represents an interesting way for intercalation of water-insoluble components. The often used group name “hydrotalcite-like compounds” is related to the mineral hydrotalcite (Mg6Al2(OH)16CO3·4H2O). A group of other natural minerals with analogous crystal structure has been reported and a great number of synthetic compounds, combining various MII and MIII metal cations in hydroxide layers and various anions intercalated in the interlayers, can be prepared.
Structure of layered double hydroxides
Synthetic hydrotalcite is used mainly in the plastics industry, namely as a component of PVC stabilizing compositions and as a neutralizing agent (acid scavenger) in production of polyolefins. Layered double hydroxides can be applied also as nanofillers for synthesizing polymer-based nanocomposites, in which inorganic nanoparticles dispersed in relatively low concentration in the polymer matrix improve its properties. The representative pharmaceutical application of layered double hydroxides is the hydrotalcite-derived antacid. They are also studied as carriers for drugs and other bioactive substances. Layered double hydroxides are widely used in heterogeneous catalysis, mainly as precursors for preparation of mixed oxide-based catalysts. The anion-exchange properties of layered double hydroxides and their ability to recover the layered crystal structure during rehydration of thermally decomposed products may be utilized for adsorption of undesirable contaminants. Layered double hydroxides are often used also as host inorganic structure suitable for intercalation of various anions and molecules, resulting in the preparation of hybrid materials with interesting physical and chemical properties.
Our interests
Preparation of precursors and mixed oxides for heterogeneous catalysis
Our research is focused on preparation of layered double hydroxides and other precursors of desired chemical composition and thermal treatment of these precursors including a study of the thermal decomposition, formation of oxide phases and their transformation during heating. We are interested also in the deposition of precursors and mixed oxides on metal and ceramic supports. The obtained materials are then studied as catalysts for removal of gaseous pollutants, namely the volatile organic compounds and.
Preparation of layered double hydroxides intercalated with organic components
We are concerned with synthesis of the host structures and their intercalation with organic anions or molecules, especially the active pharmaceutical ingredients; this research is focused on development of new solid dosage forms. The layered double hydroxides intercalated with organic components are studied also in other applications such as preparation of LDH/polymer nanocomposites and photoactive materials. We are interested also in synthesis of other organic-inorganic hybrid materials.
Supported catalyst with active layer of Co-Mn-Al mixed oxide obtained by thermal decomposition of LDH precursor prepared on anodized aluminum mesh
Arrangement of paracetamol molecules intercalated in the LDH interlayer
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doc. Dr. Ing. Michal Hušák Ing. Jan Rohlíček, Ph.D.
Team description:
X-ray single-crystal diffraction and pharmaceutical screening
The group is engaged in the application of X-ray structural and phase analysis in pharmaceutical research, development, production and control. It is equipped with a modern X-ray single-crystal diffractometer (bought within the KvaLab program), Bruker D8 Venture with two Incoatec microfocus Mo and Cu sources, a Photon 100 detector (Figure 1) and an older Xcalibur PX diffractometer (Figure 2).
The group has access to X-ray powder diffractometers (Bruker AXS, Philips X'Pert), in collaboration with the UCT Prague Central Laboratories – the X-ray Diffractometry Laboratory (Dr. Jaroslav Maixner). The research group cooperates with several pharmaceutical manufacturers in the Czech Republic (Teva Czech Industries Ltd., Zentiva LP etc.).
Fig. 1.: Bruker D8 Venture Fig. 1.: Xcalibur PX
The group deals with the monitoring of polymorphism of active pharmaceutical substances by X-ray diffraction analysis and development of this methodology (newly: solution of crystalline structures of substances from X-ray powder diffraction data). The results of the studies are applied for molecular packing of polymorphs, for the research of the flexibility/rigidity of biologically active molecules, for the modeling of cavities in crystalline structures of substances and for their filling with solvent molecules, the development of specialized crystallographic software, the modeling of interactions of some substances with the receptors, in selected crystallizations, and microscopic observations.
Active pharmaceutical ingredient - API screening
Wide range of methods is used for the screening of new API forms, including crystalization from solution, slurry experiments, melt crystallization, post milling, sublimation (vapour deposition) and robotic screening.
Rtg. difrakce práškových materiálů, teoretické výpočty krystalové struktury
Structure solution of ixazomib and selexipag from powder diffraction data
We had successfully solved structures of 3 important pharmaceutical phases from data measured at European synchrotron radiation source (Grenoble). The mentioned phases are 2 modifications of ixazomib and crystal structure of selexipag. The solved structures complexity is on the edge of the used methodology.
Verification of crystal structure solution results based on DFT calculations
We work on method for verification of crystal structures solution based on the DFT calculation usage. The tested method is based on comparison between the experimental crystal structure and theoretical structure obtained as the result of lattice energy minimization. We are able to distinguish in this way e.g. cocrystal and salts or detect incorrectly solved structures. The calculation require extreme computation power - we use the national supercomputer Salomon (IT4innovations, Ostrava).
MCE is experimental program for 3D and 2D electron density map visualization. The software is mainly focused on visualization of ELD calculated from X-ray diffraction data of small molecules, but it will work for small proteins as well. It was tested under Windows 95, 98, NT 4, Win 2000 and Win XP. Read more on MCE's web pages.
FOXGrid
This is the grid extension of FOX software. Read more on this page.
Crystal CMP
This is a simple code, which compares crystal structures. Read more on this page.
CrystalCMP is a simple code, which computes fingerprints (1D or 2D plots) that can be used for the similarity classification of crystal structures. The fingerprint can be pair-distribution function and pair-distribution function combined with angles. The code compares these fingerprints among each other and it computes the similarity matrix. As the final step the cluster analysis is used for showing the similar results. The source code and the last version is available on the sourceforge web - https://sourceforge.net/projects/crystalcmp
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[seo_title] => FOXGrid - the grid extension for the FOX software
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What is FOXGrid?
FOXGrid is a modification of FOX software (Favre-Nicolin & Černý, 2002) with additional grid (distributed computing) features. FOXGrid code works in following way: One instance of FOX is sending jobs to another FOX instances on the net or on the same multi-core PC. The problem is solved in parallel runs. This method can be used for full utilization on multi-core and hyper threading PC by running multiple clients on the same PC as well as using multiple PC on the net. This allows getting more computational power than with standard FOX without grid extension. The target is to get power to solve more complex structures or problems requiring “brute force” approach.
References: Favre-Nicolin, V. and Černý, R. J. Appl. Cryst., 2002, 35, 734.
Installation
Windows systems Download and unpack the attached zip file. Run the executable file (Fox.exe).
Linux systems
Download and unpack FOX source files from FOX's web.
Download and unpack the attached zip file from this web. Copy all files from the "src" directory (containing fox.cpp, foxclient.cpp, foxjob.cpp, ...) to the previous unpacked "src" directory (rewrite all needed files).
Compile FOXGrid - see FOX's web how to compile FOX software under linux.
Download
The zip file contains source files, executable file and manual (pdf).
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Symptoms of arsenicosis
Original and modified clay sorbents
Leaks of acid mine waters in the Kutná Hora district (high concentrations of arsenic and iron)
