Number of found documents: 23592
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Improving computational efficiency of contact solution in fully resolved CFD-DEM simulations with arbitrarily-shaped solids
Studeník, Ondřej; Kotouč Šourek, M.; Isoz, Martin
2023 - English
The abundance of industrial processes containing both solid and liquid phases generate demand for fully resolved models allowing for detailed analysis and optimization of these processes. An established approach providing such models is based using a variant of an immersed boundary method to couple the computational fluid dynamics (CFD) and discrete element method (DEM). In the talk, we will present our custom and monolithic implementation of a fully-resolved CFDDEM solver and concentrate on the intricacies of solving contact between two arbitrarily-shaped solids. We shall propose an efficient contact treatment based on the concept of a virtual mesh, which provides the mesh resolution required by DEM through dividing the space around the contact point in a finite volume fashion without any changes to the CFD mesh itself. A substantial part of the talk will devoted to the parallelization of the contact solution, especially in the context of the domain decomposition method imposed by the CFD solver. Keywords: CFD; DEM; virtual mesh Fulltext is available at external website.
Improving computational efficiency of contact solution in fully resolved CFD-DEM simulations with arbitrarily-shaped solids

The abundance of industrial processes containing both solid and liquid phases generate demand for fully resolved models allowing for detailed analysis and optimization of these processes. An ...

Studeník, Ondřej; Kotouč Šourek, M.; Isoz, Martin
Ústav termomechaniky, 2023

Application of In situ TR Spectroelectrochemical Techniques in Determination of Redox Mechanism of Bioactive Compounds
Sokolová, Romana; Jiroušková, Eliška; Degano, I.; Wantulok, J.; Nycz, J.
2023 - English
The electron transfer reactions play an important role in many natural processes. Reactions such as \ndissociation, protonation, and reactions with water and other small molecules often occur in \nbiotransformation. The reaction schemes involving these chemical reactions coupled to the \nelectron transfer can be determined by cyclic voltammetry. Additionally, in \nsitu spectroelectrochemistry can efficiently contribute to the determination of oxidation or \nreduction mechanism. This technique provides information about the electroactive chromophore during \nthe redox process allowing to identification the first reaction intermediates. The final reaction \nproducts were identified by chromatographic techniques. This study represents a key role of TR \nspectroelectrochemistry in the determination of reaction intermediates in the case of \n1,10- phenanthroline derivative substituted by bioactive phenothiazine unit and \ndrug 3- fluorophenmetrazine (2-(3-fluorophenyl)-3-methylmorpholine, 3-FPM). Co pound 3-FPM\nhave recently appeared as the new psychoactive substance in the drug market.\n Keywords: IR spectroelectrochemistry; psychoactive substances; oxidation mechanism Available on request at various institutes of the ASCR
Application of In situ TR Spectroelectrochemical Techniques in Determination of Redox Mechanism of Bioactive Compounds

The electron transfer reactions play an important role in many natural processes. Reactions such as \ndissociation, protonation, and reactions with water and other small molecules often occur in ...

Sokolová, Romana; Jiroušková, Eliška; Degano, I.; Wantulok, J.; Nycz, J.
Ústav fyzikální chemie J. Heyrovského, 2023

A polarizable reference electrode
Mareček, Vladimír
2023 - English
New concept of a reference electrode for electrochemical systems resolves a problem of a poor \npotential stability of refence electrodes based on the distribution of a strongly \nhydrophobic common cation between two immiscible electrolyte solutions (TTTES). The use of a \npolarizable metal electrode instead of a classical reference electrode is demonstrated in \n a modified conventional four-electrode cell with TTTES. A simple battery operated potentiostat \ncontrols the working electrode potential in a three-electrode configuration. The working metal \nelectrode then serves as a polarizable reference organic solvent electrode in a four-electrode \nsystem for the polarization of the water/organic solvent interface.\n\n Keywords: reference electrode; liquid/liquid interface; chloride extraction Available on request at various institutes of the ASCR
A polarizable reference electrode

New concept of a reference electrode for electrochemical systems resolves a problem of a poor \npotential stability of refence electrodes based on the distribution of a strongly ...

Mareček, Vladimír
Ústav fyzikální chemie J. Heyrovského, 2023

Elektrochemické studium pH závislých redoxních vlastností komplexů mědi s aza-makrocyklickými ligandy
Koláčná, Lucie; Maďar, M.; Kubíček, V.; Ludvík, Jiří
2023 - Czech
Molekulární elektronika je progresivní směr moderní materiálové chemie. Zabývá se vývojem\nelektronických prvků na úrovni jedné molekuly. Nejdůmyslnější molekulární elektroniku\nnajdeme v přírodě v podobě metaloenzymů. Jedním ze směrů výzkumu jejich modelů jsou\nkomplexy různě substituovaných azamakrocyklů. Předností těchto molekul je jejich stabilita a\ndobře definovaná syntéza. Investigated Cu(II) complexes are based on plain or cross-bridged cyclam. The\nelectrochemically inactive cyclam was modified by carboxylate, phosphonate, or phenolate\npendant arms. Cu(II) represents the main redox center of the complexes. Modification of the\nligand causes a changed pattern of complex redox response in buffered aqueous solution.\nIrreversible Cu(II) reduction results in complex decomposition to amalgamated copper and\nligand in excess. After Cu(0) electrochemical in situ re-oxidation, copper and ligand are recomplexed.\nComplexes undergo isomerization, accelerated by increasing the temperature. The\ninfluence of pH on complex isomerization and the reversibility of its reduction was described. Keywords: cyclam; Cu(II) complexes; pendant arms Available on request at various institutes of the ASCR
Elektrochemické studium pH závislých redoxních vlastností komplexů mědi s aza-makrocyklickými ligandy

Molekulární elektronika je progresivní směr moderní materiálové chemie. Zabývá se vývojem\nelektronických prvků na úrovni jedné molekuly. Nejdůmyslnější molekulární elektroniku\nnajdeme v přírodě v ...

Koláčná, Lucie; Maďar, M.; Kubíček, V.; Ludvík, Jiří
Ústav fyzikální chemie J. Heyrovského, 2023

Determination of Selected Natural Psychoactive Substances in Organic Matrices at 3D Printed Electrodes
Choińska-Mlynarczyk, Marta; Šestáková, Ivana; Navrátil, Tomáš
2023 - English
Psilocybin and its derivative psilocin are popular psychoactive substances both as experimental\ntreatments in clinical trials and as illicit drugs. Their potential ability to influence the human\nbrain entails the need for a fast, inexpensive, selective, and sensitive method of their\ndetermination. The aim of our study was the development of new 3D-printed electrodes which\nfulfill these demands and are useful for medical, toxicological, and forensic purposes.\nSuccessful development allows determining in real matrices (human plasma and dried\nmushrooms) concentrations of the order of 1 μmol dm-3.\n Keywords: natural psychoactive substances; 3D-printed electrodes; psilocin; psilocybin Available on request at various institutes of the ASCR
Determination of Selected Natural Psychoactive Substances in Organic Matrices at 3D Printed Electrodes

Psilocybin and its derivative psilocin are popular psychoactive substances both as experimental\ntreatments in clinical trials and as illicit drugs. Their potential ability to influence the ...

Choińska-Mlynarczyk, Marta; Šestáková, Ivana; Navrátil, Tomáš
Ústav fyzikální chemie J. Heyrovského, 2023

Epidemiologické modely s agenty
Neruda, Roman
2023 - Czech
Tento příspěvek je jemným úvodem do problematiky agentních modelů a jejich aplikací v epidemiologickém modelování. Představíme agentní modely jednak z hlediska informatiky, jednak jako nástroj modelování v jiných vědních disciplínách. V příkladové studii ukážeme model s agenty a sociální sítí jejich kontaktů, který slouží pro simulaci vývoje epidemie a vlivu protiepidemických opatření. Available at various institutes of the ASCR
Epidemiologické modely s agenty

Tento příspěvek je jemným úvodem do problematiky agentních modelů a jejich aplikací v epidemiologickém modelování. Představíme agentní modely jednak z hlediska informatiky, jednak jako nástroj ...

Neruda, Roman
Ústav informatiky, 2023

Monitorování životaschopnosti mikrobiální populace v pitné vodě metodou průtokové cytometrie
Maršálková, Eliška; Makieieva, Y.; Kovar, K.
2023 - Czech
Mikrobiom přírodní vody z artéského vrtu (tj. balené vody tohoto původu) byl charakterizován metodou kombinující fluorescenční barvení buněk a počítání buněk průtokovou cytometrií. Byla sledována změna celkového počtu buněk (TCC) (mikrobiální „otisk prstu“), počtu buněk mrtvých (DCC) a poměr živých buněk s vysokým (HNA) a nízkým (LNA) obsahem nukleových kyselin. Tato pitná voda (tj. obsahující přibližně 14 tisíc buněk na ml) byla upravena technologií CaviPlazmy, při které vznikají peroxid vodíku, ozón a volné radikály. Touto metodou se snižovala životaschopnost (viabilita) mikrobiálních buněk, jak z původního mikrobiomu, tak přidané laboratorní kultury E. coli. Buňky odumíraly, jejich celkový počet se snížil, buňky také lyzovaly a zvyšoval se tak obsah asimilovatelného uhlíku (AOC) v ošetřené vodě. Poznatky z těchto laboratorních pokusů přispívají k porozumění vlivu oxidačních procesů na životaschopnost mikrobiálních buněk a možného budoucího využití těchto technologií pro dezinfekci a ochranu proti opětovnému růstu možných kontaminantů. The microbiome of natural water from an artesian well (i.e., bottled water of this origin) was characterised using a method combining staining with fluorescence dyes and cell counting by flow cytometry. These investigations revealed the microbial fingerprint of such high-quality drinking water (i.e., containing about 14 thousands cells per mL) as well as changes in total cell count (TCC), dead cell count (DCC) and the ratio of living cells with high (HNA) and low (LNA) nucleic acid content. Hydrogen peroxide, ozone, and free radicals were produced in water exposed to CaviPlazma, while cell viability was reduced, both within the original microbiome and in an inoculated laboratory culture of E. coli. In this treated water, microbial cells died, total cell counts decayed by lysis and dissolved assimilable carbon (AOC) increased. Unique findings from these laboratory experiments facilitate our understanding of the effects of oxidation processes on the viability of microorganisms as well as the potential future use of these technologies for drinking water disinfection and protection against regrowth of possible contaminants. Keywords: microbiom; flow cytometry; BactoSense device; cells vitality Available at various institutes of the ASCR
Monitorování životaschopnosti mikrobiální populace v pitné vodě metodou průtokové cytometrie

Mikrobiom přírodní vody z artéského vrtu (tj. balené vody tohoto původu) byl charakterizován metodou kombinující fluorescenční barvení buněk a počítání buněk průtokovou cytometrií. Byla sledována ...

Maršálková, Eliška; Makieieva, Y.; Kovar, K.
Botanický ústav, 2023

MAD UFOs: Magnetically Arrested Discs with persistent Ultra-Fast Outflows
Suková, Petra; Zajaček, M.; Karas, Vladimír
2023 - English
We study an outflow that develops in the MAD state in 3D GRMHD simulations. We show that the outflow can be accelerated to\nrelativistic velocities and persist over the course of our simulation. We compare the properties of the outflow from MAD discs with those launched by orbiting secondary at close orbit. The main difference is that the orbiting body launches a more coherent, quasiperiodic ultrafast outflow at lower velocities (v < 0.5c) while the outflow launched in the MAD state (without the body) has a stochastic behaviour and has anapproximately flat velocity distribution between lower anf higher outflow velocities, 0.2c < v < 0.3c and v > 0.5c. Keywords: accretion discs; black holes; active galactic nuclei Fulltext is available at external website.
MAD UFOs: Magnetically Arrested Discs with persistent Ultra-Fast Outflows

We study an outflow that develops in the MAD state in 3D GRMHD simulations. We show that the outflow can be accelerated to\nrelativistic velocities and persist over the course of our simulation. We ...

Suková, Petra; Zajaček, M.; Karas, Vladimír
Astronomický ústav, 2023

Different Boundary Conditions For LES Solver PALM 6.0 Used for ABL in Tunnel Experiment
Řezníček, Hynek; Geletič, Jan; Bureš, Martin; Krč, Pavel; Resler, Jaroslav; Vrbová, Kateřina; Trush, Arsenii; Michálek, Petr; Beneš, L.; Sühring, M.
2023 - English
We tried to reproduce results measured in the wind tunnel experiment with a CFD simulation provided by numerical model PALM. A realistic buildings layout from the Prague-Dejvice quarter has been chosen as a testing domain because solid validation campaign for PALM simulation of Atmospheric Boundary Layer (ABL) over this quarter was documented in the past. The question of input data needed for such simulation and capability of the model to capture correctly the inlet profile and its turbulence structure provided by the wind-tunnel is discussed in the study The PALM dynamical core contains a solver for the Navier-Stokes equations. By default, the model uses the Large Eddy Simulation (LES) approach in which the bulk of the turbulent motions is explicitly resolved. It is well validated tool for simulations of the complex air-flow within the real urban canopy and also within its reduced scale provided by wind tunnel experiments. However the computed flow field between the testing buildings did not correspond well to the measured wind velocity in some points. Different setting of the inlet boundary condition was tested but none of them gave completely developed turbulent flow generated by vortex generators and castellated barrier wall place at the entrance of the aerodynamic section of the wind tunnel. Keywords: large eddy simulation; wind tunnel; atmospheric boundary layer; PALM model; turbulence Fulltext is available at external website.
Different Boundary Conditions For LES Solver PALM 6.0 Used for ABL in Tunnel Experiment

We tried to reproduce results measured in the wind tunnel experiment with a CFD simulation provided by numerical model PALM. A realistic buildings layout from the Prague-Dejvice quarter has been ...

Řezníček, Hynek; Geletič, Jan; Bureš, Martin; Krč, Pavel; Resler, Jaroslav; Vrbová, Kateřina; Trush, Arsenii; Michálek, Petr; Beneš, L.; Sühring, M.
Ústav informatiky, 2023

On the structure and values of betweenness centrality in dense betweenness-uniform graphs
Ghanbari, B.; Hartman, David; Jelínek, V.; Pokorná, Aneta; Šámal, R.; Valtr, P.
2023 - English
Betweenness centrality is a network centrality measure based on the amount of shortest paths passing through a given vertex. A graph is betweenness-uniform (BUG)if all vertices have an equal value of betweenness centrality. In this contribution, we focus on betweenness-uniform graphs with betweenness centrality below one. We disprove a conjecture about the existence of a BUG with betweenness value α for any rational numberαfrom the interval (3/4,∞) by showing that only very few betweenness centrality values below 6/7 are attained for at least one BUG. Furthermore, among graphs with diameter at least three, there are no betweenness-uniform graphs with a betweenness centrality smaller than one. In graphs of smaller diameter, the same can be shown under a uniformity condition on the components of the complement. Available in digital repository of the ASCR
On the structure and values of betweenness centrality in dense betweenness-uniform graphs

Betweenness centrality is a network centrality measure based on the amount of shortest paths passing through a given vertex. A graph is betweenness-uniform (BUG)if all vertices have an equal value of ...

Ghanbari, B.; Hartman, David; Jelínek, V.; Pokorná, Aneta; Šámal, R.; Valtr, P.
Ústav informatiky, 2023

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