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Simulation of heterogeneously-catalyzed non-isothermal reactive flow in industrial packed beds
Hlavatý, Tomáš; Isoz, Martin; Khýr, M.
2023 - English
Packed bed reactors are the most frequently used devices to perform heterogeneously catalyzed reactions on industrial scales. An industrial real-life heterogeneous catalysis is complex process that combines fully three-dimensional mass, momentum and energy transport on several scales. In the present work, we leverage our previously developed CFD solver for non-isothermal heterogeneously catalyzed reactive flow based on the finite volume method and couple it with our\nin-house DEM-based method for preparation of random packed beds. The resulting framework is verified in the simplified cases against available analytical solutions and correlations and is used to study an industrially-relevant case of ethylene oxychlorination performed in a tubular packed bed comprising CuCl2-coated catalyst carrying particles. In particular, we compare properties of three different industrially used catalyst carrying particles: Raschig rings, Reformax, and Wagon wheels
Keywords:
CFD; OpenFOAM; non-isothermal flow
Available in a digital repository NRGL
Simulation of heterogeneously-catalyzed non-isothermal reactive flow in industrial packed beds
Packed bed reactors are the most frequently used devices to perform heterogeneously catalyzed reactions on industrial scales. An industrial real-life heterogeneous catalysis is complex process that ...
Numerical implementation of incremental minimization principle for materials with multiple rate-independent dissipative mechanisms
Frost, Miroslav; Moskovka, Alexej; Sedlák, Petr; Valdman, Jan
2023 - English
The incremental energy minimization approach is a compact variational formulation of the evolutionary boundary value problem for constitutive models of materials with a rate-independent response. Although it can be easily applied to many conventional models, its main advantages arise when applied to models with multiple strongly coupled dissipation mechanisms, where the direct construction of the coupled yield conditions and flow rules may be challenging. However, this usually requires a more complex numerical treatment of the resulting sequence of time-incremental boundary value problems resolved via the finite element method. This contribution presents, compares and discusses two genuine minimization approaches - the staggered solution procedure relying on alternating minimization and the monolithic approach employing global minimization - for an advanced constitutive model of shape memory alloys.
Keywords:
variational approach; constitutive modeling; numerical implementation
Fulltext is available at external website.
Numerical implementation of incremental minimization principle for materials with multiple rate-independent dissipative mechanisms
The incremental energy minimization approach is a compact variational formulation of the evolutionary boundary value problem for constitutive models of materials with a rate-independent response. ...
Implementation of a plasticity model with advanced kinematic hardening rule for additively manufactured materials
Marek, René; Parma, Slavomír; Gabriel, Dušan; Džugan, J.
2023 - English
This technical report summarizes particularly the modeling part of the project DP 04_01_NPO “Emission-free technologies for local energy sources replacement” including development of models to describe multi-material 3D printed structures. The work is done in cooperation between COMTES FHT, a.s., the Institute of Thermomechanics of the Czech Academy of Sciences, v.v.i. and PROINNO, a.s. The goal of the project is the development of material models describing the behavior of multi-material components deposited by the direct deposition method (DED) under multiaxial cyclic loading.\nIn the report, a plasticity model suitable for materials prepared by the additive manufacturing method is compiled and used. The model uses Hill's plasticity condition, an advanced multi-component kinematic hardening rule, and an isotropic hardening rule. The associated flow rule is chosen and the implementation assumes the theory of small deformations. All constitutive relationships are presented and discussed for the selected model, and the model is thus fully and unambiguously formulated. The model is analytically integrated for a special case of loading and a special choice of parameters of the plasticity condition, namely transverse isotropy. A discretization scheme for numerical integration and procedures for FE implementation of the model are presented. For the FE implementation, a formulation in the displacement field is assumed, specifically the FE solver Abaqus and the implementation of the model using the UMAT interface are targeted. Several examples of the model's response to monotonic, uniaxial and biaxial cyclic loading trajectories are presented. \n Tato zpráva shrnuje postup prací na dílčím projektu DP 04_01_NPO “Emission-free technologies for local energy sources replacement” zahrnující vývoj modelů pro popis chování multi-materiálových 3D tištěných struktur řešený v konsorciu COMTES FHT, a.s., Ústav termomechaniky AV ČR, v.v.i. a PROINNO, a.s. Cílem projektu je vývoj materiálových modelů popisujících chování multi-materiálových komponent deponovaných metodou přímé depozice (DED) pří víceosém cyklickém zatěžování. \nVe zprávě je sestaven a použit model plasticity vhodný pro materiály připravené metodou aditivní výroby. Model využívá Hillovu podmínku plasticity, pokročilý vícesložkový model kinematického zpevnění a model isotropního zpevnění. Je zvolen asociovaný zákon tečení a implementace předpokládá teorii malých deformací. Pro zvolený model jsou uvedeny a diskutovány všechny konstitutivní vztahy a model je tak plně a jednoznačně formulován. Model je analyticky integrován pro speciální případ zatěžování a speciální volbu parametrů podmínky plasticity, konkrétně příčnou isotropii. Je prezentováno diskretizační schema pro numerickou integraci a procedury pro MKP implementaci modelu. U MKP implementace se předpokládá formulace v poli posunutí, konkrétně je pak cíleno na MKP řešič Abaqus a implementaci modelu pomocí rozhraní UMAT. Je prezentováno několik příkladů odezvy modelu na monotónní, jednoosé a víceosé cycklické zatěžovací trajektorie.\n
Keywords:
plasticity; anisotropy; additive manufacturing
Available at various institutes of the ASCR
Implementation of a plasticity model with advanced kinematic hardening rule for additively manufactured materials
This technical report summarizes particularly the modeling part of the project DP 04_01_NPO “Emission-free technologies for local energy sources replacement” including development of models to ...
Astrophysical black holes embedded in organized magnetic fields
Karas, Vladimír
2023 - English
Large-scale magnetic fields pervade the cosmic environment where the astrophysical black holes are often embedded and influenced by mutual interaction. In thiscontribution, we outline the appropriate mathematical framework to describe magnetized black holes within General Relativity, and we show several examples of how these can be employed in the astrophysical context. In particular, we examine the magnetized black hole metric in terms of an exact solution of electro-vacuum Einstein-Maxwell equations under the influence of a non-vanishing electric charge. New effects emerge: the expulsion of the magnetic flux out of the black-hole horizon depends on the intensity of the imposed magnetic field.
Keywords:
black holes; electromagnetic fields; general relativity
Fulltext is available at external website.
Astrophysical black holes embedded in organized magnetic fields
Large-scale magnetic fields pervade the cosmic environment where the astrophysical black holes are often embedded and influenced by mutual interaction. In thiscontribution, we outline the appropriate ...
Implementation of wall functions into a hybrid fictitious domain-immersed boundary method
Kubíčková, Lucie; Isoz, Martin
2023 - English
Hybrid fictitious domain-immersed boundary method (HFDIB) is a simulation approach used in computational fluid dynamics. The approach avoids usage of complex geometry-conforming computational domains. Instead, a simple domain is used and the geometry is projected onto it by a scalar field and adjustment of governing equations. Hence, the time spent on mesh generation is substantially reduced. It is advantageous to use the HFDIB in geometry optimizations where it allows for a massive optimization speed-up. Nevertheless, there is a problem with simulation of the fluid behavior in the boundary layer in the vicinity of the immersed walls. Especially, in simulation of highly turbulent flows, where the boundary layer is very thin and the usage of finer mesh is unaffordable. In this work, we aim to solve this problem by implementation of Reynolds averaged turbulence models in our custom HFDIB variant. In particular, we implemented the k-ω turbulence model and blended wall functions for closure variables and velocity.
Keywords:
wall functions; immersed boundary method; CFD; RAS
Fulltext is available at external website.
Implementation of wall functions into a hybrid fictitious domain-immersed boundary method
Hybrid fictitious domain-immersed boundary method (HFDIB) is a simulation approach used in computational fluid dynamics. The approach avoids usage of complex geometry-conforming computational domains. ...
Model order reduction of transport-dominated systems with rotations using shifted proper orthogonal decomposition and artificial neural networks
Kovárnová, A.; Isoz, Martin
2023 - English
In the present work, we concentrate on particle-laden flows as an example of industry-relevant transport-dominated systems. Our previously-developed framework for data-driven model order reduction (MOR) of such systems, the shifted proper orthogonal decomposition with interpolation via artificial neural networks, is further extended by improving the handling of general transport operators. First, even with intrusive MOR approaches, the underlying numerical solvers can provide only discrete realizations of transports linked to the movement of individual particles in the system. On the other hand, our MOR methodology requires continuous transport operators. Thus, the original framework was extended by the possibility to reconstruct continuous approximations of known discrete transports via another artificial neural network. Second, the treatment of rotation-comprising transports was significantly improved.
Keywords:
model order reduction; CFD; shifted POD
Fulltext is available at external website.
Model order reduction of transport-dominated systems with rotations using shifted proper orthogonal decomposition and artificial neural networks
In the present work, we concentrate on particle-laden flows as an example of industry-relevant transport-dominated systems. Our previously-developed framework for data-driven model order reduction ...
Development, validation, and application of a solver for non-isothermal non-adiabatic packed bed reactors
Hlavatý, Tomáš; Isoz, Martin; Khýr, M.
2023 - English
Packed bed reactors are the most frequently used devices to perform heterogeneously catalyzed reactions on industrial scales. The main contribution of our work is the development of a numerical model applicable to simulations of such reactors. The developed model is based on the finite volume method, couples the momentum, mass and energy balances, and is free of any empirical closures. As such, the solver falls into the domain of the direct numerical simulation. In the talk, we will (i) present the new solver fundamental working principles, (ii) report on the verication of each of the solver components against existing literature data and (iii) demonstrate an application of the solver on an industrially relevant case of ethylene oxichlorination performed in a tubular reactor packed with Raschig rings coated by CuCl2 catalyst.
Keywords:
CFD; oxichlorination; heterogenous catalysis
Fulltext is available at external website.
Development, validation, and application of a solver for non-isothermal non-adiabatic packed bed reactors
Packed bed reactors are the most frequently used devices to perform heterogeneously catalyzed reactions on industrial scales. The main contribution of our work is the development of a numerical model ...
Beyond the Erdős–Sós conjecture
Davoodi, Akbar; Piguet, Diana; Řada, Hanka; Sanhueza-Matamala, N.
2023 - English
We prove an asymptotic version of a tree-containment conjecture of Klimošová, Piguet and Rozhoň [European J. Combin. 88 (2020), 103106] for graphs with quadratically many edges. The result implies that the asymptotic version of the Erdős-Sós conjecture in the setting of dense graphs is correct.
Keywords:
conjecture; Erdős-Sós conjecture
Available in digital repository of the ASCR
Beyond the Erdős–Sós conjecture
We prove an asymptotic version of a tree-containment conjecture of Klimošová, Piguet and Rozhoň [European J. Combin. 88 (2020), 103106] for graphs with quadratically many edges. The result implies ...
Dynamics of surface water quality changes in model headwater areas of the Czech Republic
Fraindová, K.; Matoušková, M.; Kliment, Z.; Vlček, Lukáš; Vlach, V.; Šajnarová, L.
2023 - English
River headwaters have a high environmental value. Unfortunately, the biogeochemical processes in headwaters in context of different rainfall-runoff conditions and specific land cover have not been fully examined. This study focuses on changes in correlations of 16 biogeochemical parameters related to different types of rainfall-runoff events and land cover condition for eight headwater catchments in Central Europe. Multiple methods as linear regression, Spearman rank correlation, Principal Components Analysis and C/Q hysteresis loops revealed main relationships. Presence of peatlands and waterlogged spruce forests had decisive influence on the biogeochemistry (mainly for CODMn, humins, Fe, P-PO43− TP, and N-NO3−). The strongest positive correlation of organic matter (CODMn) and Fe is represented in a catchment with the largest area of damaged forest (70%), but with a smaller proportion of wetlands (8%). High flow rates influence the release of greater amounts of organic matter and N-NO3−.
Keywords:
headwater areas; organic matter; waterlogged areas; peatbogs; raifall-runoff events; water quality; electric conductivity
Fulltext is available at external website.
Dynamics of surface water quality changes in model headwater areas of the Czech Republic
River headwaters have a high environmental value. Unfortunately, the biogeochemical processes in headwaters in context of different rainfall-runoff conditions and specific land cover have not been ...
Spherical basis function approximation with particular trend functions
Segeth, Karel
2023 - English
The paper is concerned with the measurement of scalar physical quantities at nodes on the $(d-1)$-dimensional unit sphere surface in the hbox{$d$-dimensional} Euclidean space and the spherical RBF interpolation of the data obtained. In particular, we consider $d=3$. We employ an inverse multiquadric as the radial basis function and the corresponding trend is a polynomial of degree 2 defined in Cartesian coordinates. We prove the existence of the interpolation formula of the type considered. The formula can be useful in the interpretation of many physical measurements. We show an example concerned with the measurement of anisotropy of magnetic susceptibility having extensive applications in geosciences and present numerical difficulties connected with the high condition number of the matrix of the system defining the interpolation.
Keywords:
spherical interpolation; spherical radial basis function; inverse multiquadric
Available in digital repository of the ASCR
Spherical basis function approximation with particular trend functions
The paper is concerned with the measurement of scalar physical quantities at nodes on the $(d-1)$-dimensional unit sphere surface in the hbox{$d$-dimensional} Euclidean space and the spherical RBF ...
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