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ON OUR RECENT WORK IN STUDYING NEW PARTICLE FORMATION (NPF)
Kovářík, Jiří; Špalová, Anna; Roztočil, Petr; Zíková, Naděžda; Schwarz, Jaroslav; Ždímal, Vladimír
2023 - English
New particle formation (NPF) is increasingly gaining attention since it emerged roughly twenty years ago as a field of interest within the aerosol science. It studies the transition process between gas phase molecules, forming clusters and eventually becoming aerosol particles. Thus, this field is a multidisciplinary one, ranging from meteorology, atmospheric chemistry and physics, all the way through physical chemistry towards chemistry and physics of aerosols. \nRecent development of instrumentation techniques allows measuring of sub-5 nm particles and molecule clusters, neutral and also charged ones. Therefore, modern analytical methods based on these measurements are often used for NPF studies.
Keywords:
atmospheric aerosols; new particle formation; NAIS
Available in a digital repository NRGL
ON OUR RECENT WORK IN STUDYING NEW PARTICLE FORMATION (NPF)
New particle formation (NPF) is increasingly gaining attention since it emerged roughly twenty years ago as a field of interest within the aerosol science. It studies the transition process between ...
GA 19-07635S: Outputs and Results
Rehák, Branislav
2023 - English
This manuscript aims to deliver a survey of results obtained during the solution of the project No. GA19-07635S of the Czech Science Foundation. The timespan dedicated to the work on this project was 1.3.2019 - 30.6.2022. The main area dealt with were\nnonlinear multi-agent systems and their synchronization, further, attention was paid to some auxiliary results in the area of nonlinear observers. This Report briefly introduces the Project, provides a summary of the results obtained and also sketches an outline how these results will be applied and extended in future.
Keywords:
multi-agent systems; nonlinear multi-agent systems; synchronization
Fulltext is available at external website.
GA 19-07635S: Outputs and Results
This manuscript aims to deliver a survey of results obtained during the solution of the project No. GA19-07635S of the Czech Science Foundation. The timespan dedicated to the work on this project was ...
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 ...
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 ...
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 ...
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 ...
Ceramic protection of anti-corrosion layers of 3-glycidyloxypropyl-triethoxysilane on steel
Pokorný, P.; Prodanović, N.; Janata, Marek; Brožek, Vlastimil
2023 - English
There are various variations on the problem of steel reinforcement bond strength in concrete. Along with geometrical considerations, corrosion performance of steels with varying chemical compositions in interaction with variable chemical compositions of concrete are crucial. One approach is to cover steel surfaces with organosilane compounds, which increases the reinforcement resistance to corrosion in both acidic and alkaline conditions but, on the other hand, may weaken the reinforcement bond strength on concrete. The issue is resolved by intentionally forming a thin-walled, highly adhering corundum layer that is highly porous and impregnated with 3-glycidyloxypropyltriethoxysilane. This procedure also includes testing the adhesion properties between the ceramic and the metal and the cement prior to conducting a corrosion test in a chloride environment.
Keywords:
steel; concrete; ceramics
Available at various institutes of the ASCR
Ceramic protection of anti-corrosion layers of 3-glycidyloxypropyl-triethoxysilane on steel
There are various variations on the problem of steel reinforcement bond strength in concrete. Along with geometrical considerations, corrosion performance of steels with varying chemical compositions ...
On the development of a numerical model for the simulation of air flow in the human airways
Lancmanová, Anna; Bodnár, Tomáš; Sequeira, A.
2023 - English
This contribution reports on an ongoing study focusing on reduced order models for incompressible viscous fluid flow in two dimensional channels. A finite difference solver was developed using a simple implementation of the immersed boundary method to represent the channel geometry. The solver was validated for unsteady flow by comparing the obtained two-dimensional numerical solutions with analytical profiles computed from the Womersley solution. Finally the 2D model was coupled to a simple 1D extension simulating the flow in axisymmetric elastic vessel (tube). Some of the coupling principles and implementation issues are discussed in detail.
Keywords:
reduced order model; incompressible Navier-Stokes equations; finite difference approximation; coupling method
Available in digital repository of the ASCR
On the development of a numerical model for the simulation of air flow in the human airways
This contribution reports on an ongoing study focusing on reduced order models for incompressible viscous fluid flow in two dimensional channels. A finite difference solver was developed using a ...
Simulating particle-laden flows: from immersed boundaries towards model order reduction
Isoz, Martin; Kubíčková, Lucie; Kotouč Šourek, M.; Studeník, Ondřej; Kovárnová, A.
2023 - English
Particle-laden flow is prevalent both in nature and in industry. Its appearance ranges from the trans-port of riverbed sediments towards the magma flow, from the deposition of catalytic material inside particulate matter filters in automotive exhaust gas aftertreatment towards the slurry transport in dredging operations. In this contribution, we focus on the particle-resolved direct numerical simulation (PR-DNS) of the particle-laden flow. Such a simulation combines the standard Eulerian approach to computational fluid dynamics (CFD) with inclusion of particles via a variant of the immersed boundary method (IBM) and tracking of the particles movement using a discrete element method (DEM). Provided the used DEM allows for collisions of arbitrarily shaped particles, PR-DNS is based (almost) entirely on first principles, and as such it is a truly high-fidelity model. The downside of PR-DNS is its immense computational cost. In this work, we focus on three possibilities of alleviating the computational cost of PR-DNS: (i) replacing PR-DNS by PR-LES or PR-RANS, while the latter requires combining IBM with wall functions, (ii) improving efficiency of DEM contact solution via adaptively refined virtual mesh, and (iii) developing a method of model order reduction specifically tailored to PR-DNS of particle-laden flows.
Keywords:
particle-laden flow; CFD-DEM; arbitrarily-shaped particles; finite volume method
Fulltext is available at external website.
Simulating particle-laden flows: from immersed boundaries towards model order reduction
Particle-laden flow is prevalent both in nature and in industry. Its appearance ranges from the trans-port of riverbed sediments towards the magma flow, from the deposition of catalytic material ...
On Reynolds-averaged turbulence modeling with immersed boundary method
Kubíčková, Lucie; Isoz, Martin
2023 - English
The immersed boundary (IB) method is an approach in the computational fluid dynamics in which complex geometry conforming meshes are replaced by simple ones and the true simulated geometry is projected onto the simple mesh by a scalar field and adjustment of governing equations. Such an approach is particularly advantageous in topology optimizations (TO) where it allows for substantial speed-up since a single mesh can be used for all the tested topologies. In our previous work, we linked our custom IB variant, the hybrid fictitious domain-immersed boundary method (HFDIB), with a TO framework and successfully carried out an optimization under laminar flow conditions. However, to allow for optimizations of reallife components, the IB approach needs to be coupled with an affordable turbulence modeling. In this contribution, we focus on extending the HFDIB approach by the possibility to perform Reynolds-averaged simulations (RAS). In particular, we implemented the k − ω turbulence model and wall functions for closure variables and velocity.
Keywords:
immersed boundary; RAS; wall functions; CFD; OpenFOAM
Fulltext is available at external website.
On Reynolds-averaged turbulence modeling with immersed boundary method
The immersed boundary (IB) method is an approach in the computational fluid dynamics in which complex geometry conforming meshes are replaced by simple ones and the true simulated geometry is ...
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