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Self-healing mechanism of metallopolymers investigated by QM/MM simulations and Raman spectroscopy
PublikacjaThe thermally induced self-healing mechanisms in metallopolymers based on bisterpyridine complexes of iron(II) sulfate and cadmium(II) bromide, respectively, were studied by means of combined quantum mechanical/molecular mechanical (QM/MM) simulations and Raman spectroscopy. Two possible healing schemes, one based on a decomplexation of the cross-linking complexes and a second one relying on the dissociation of ionic clusters,...
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Advanced Monte Carlo simulator of the polarization-sensitive optical coherence tomography systems
PublikacjaSimulations of the optical coherence tomography (OCT) systems using the Monte Carlo method is a widely explored research area. However, there are several difficulties that need to be overcome in order to properly model the OCT imaging with the Monte Carlo algorithm. First of all, the temporal and the spatial coherence of the scattered light need to be considered, since OCT is based on the interference phenomenon. For the same reason,...
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Discrete Green's function approach to disjoint domain simulations in 3D FDTD method
PublikacjaA discrete Green’s function (DGF) approach to couple 3D FDTD subdomains is developed. The total-field/scattered-field subdomains are simulated using the explicit FDTD method whilst interaction between them is computed as a convolution of the DGF with equivalent current sources measured over Huygens surfaces. In the developed method, the DGF waveforms are truncated using the Hann’s window. The error varies in the range -65 to -40...
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Convergence of Monte Carlo algorithm for solving integral equations in light scattering simulations
PublikacjaThe light scattering process can be modeled mathematically using the Fredholm integral equation. This equation is usually solved after its discretization and transformation into the system of algebraic equations. Volume integral equations can be also solved without discretization using the Monte Carlo (MC) algorithm, but its application to the light scattering simulations has not been sufficiently studied. Here we present implementation...
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Antenna Modeling Using Variable-Fidelity EM Simulations and Constrained Co-Kriging
PublikacjaUtilization of fast surrogate models has become a viable alternative to direct handling of fullwave electromagnetic (EM) simulations in EM-driven design. Their purpose is to alleviate the difficulties related to high computational cost of multiple simulations required by the common numerical procedures such as parametric optimization or uncertainty quantification. Yet, conventional data-driven (or approximation) modeling techniques...
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Constitutive Modelling of Knitted Abdominal Implants in Numerical Simulations of Repaired Hernia Mechanics
PublikacjaThe paper presents a numerical approach to describe mechanical behavior of anisotropic textile material, which is a selected abdominal prosthesis. Two constitutive nonlinear concepts are compared. In the first one the material is considered composed from two families of threads (dense net model) and in the second one the material is homogeneous but anisotropic (as proposed by Gassel, Ogden, Holzapfel). Parameters of both models...
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3D DEM SIMULATIONS OF BASIC GEOTECHNICAL TESTS WITH EARLY DETECTION OF SHEAR LOCALIZATION.
PublikacjaW artykule przedstawiono rezultaty numeryczne dla podstawowych testów geotechnicznych: testu trójosiowego ściskania oraz w aparacie bezpośredniego ścinania dla piasku bez kohezji. Wszystkie testy zostały wykonane w 3D, a piasek został wymodelowany w postaci kulek wraz z momentami symulującymi nieregularny kształt ziarna. Podczas badań sprawdzono wpływ parametrów fizycznych (m. in. początkowy wskaźnik porowatości, obciążenie pionowe...
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Sugar Fee in Poland as an Example of New Fiscal Burdens and Stimulation of Consumer Behaviour
PublikacjaDuring the economic downturn caused by the COVID-19 pandemic, the amount and structure of tax burdens imposed by the state on businesses continue to increase, as shown on the example of the newly introduced sugar fee. A new tax-related burden imposed on businesses and consumers producing and consuming sugar-sweetened beverages appeared at the beginning of 2021. The aim of the paper is to present the fiscal burdens that accompany...
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Non-uniqueness of fracture parameter choice in simulations of concrete cracking at mesoscale level
PublikacjaIn the paper a non-uniqueness of fracture parameter choice in simulations of cracking process in plain concrete specimens at mesoscale level under monotonic static loading is analysed. The Finite Element Method is used, where cracks are defined in a discrete way using interface cohesive elements with nonlinear material law including softening. The concrete mesostructure (such as: cement matrix, air voids, aggregates, and Interfacial...
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Direct electrical brain stimulation of human memory: lessons learnt and future perspectives
PublikacjaModulation of cognitive functions supporting human declarative memory is one of the grand challenges of neuroscience, and of vast importance for a variety of neuropsychiatric, neurodegenerative and neurodevelopmental diseases. Despite a recent surge of successful attempts at improving performance in a range of memory tasks, the optimal approaches and parameters for memory enhancement have yet to be determined. On a more fundamental...
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Closed-loop stimulation of temporal cortex rescues functional networks and improves memory
PublikacjaMemory failures are frustrating and often the result of ineffective encoding. One approach to improving memory outcomes is through direct modulation of brain activity with electrical stimulation. Previous efforts, however, have reported inconsistent effects when using open-loop stimulation and often target the hippocampus and medial temporal lobes. Here we use a closed-loop system to monitor and decode neural activity from direct...
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SIMULATIONS OF FRACTURE IN CONCRETE BEAMS UNDER BENDING USING A CONTINUUM AND DISCRETE APPROACH
PublikacjaThe paper describes two-dimensional meso-scale results of fracture in notched concrete beams under bending. Concrete was modelled as a random heterogeneous 4-phase material composed of aggregate particles, cement matrix, interfacial transitional zones and air voids. Within continuum mechanics, the simulations were carried out with the finite element method based on a isotropic damage constitutive model enhanced by a characteristic...
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Dynamic FE simulations of buckling process in thin-walled cylindrical metal silos
PublikacjaW artykule przedstawiono wyniki dynamicznej analizy wyboczeniowej cienkościennych silosów metalowych o przekroju kołowym. Analizy MES wykonano dla wstępnych imperfekcji geometrycznych o różnym kształcie i amplitudzie. Wyniki analizy dynamicznej porównano z analizami statycznymi.
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FE-simulations of a direct and a true simple shear test within a polar hypoplasticity
PublikacjaW artykule przedstawiono wyniki numerycznej analizy testu bezpośredniego ścinania i testu prostego ścinania w materiałach granulowanych. Obliczenia wykonano stosując metodę elementów skończonych i mikropolarne hipoplastyczne prawo konstytutywne. W analizie uwzględniono lokalizację odkształceń stycznych.
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Mechanical and radiation shielding properties of concrete reinforced with boron--basalt fibers using Digital Image Correlation and X--ray micro--computed tomography
PublikacjaThe paper presents experimental investigations of the radiation shielding, mechanical and fracture properties of concrete reinforced with 5 kg/m3 of novel basalt fibers infused with boron oxide (BBF). However, further studies concerning other dosages i.e. 1 kg/m3, 10 kg/m3, 15 kg/m3 and 20 kg/m3 are currently carried out. Experiments with neutron source revealed that addition of BBF as a dispersed concrete reinforcement could improve...
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The Ellenbogen's “Matter as Software” Concept for Quantum Computer Implementation. C60 and X@C60 Molecules as Available Molecular Building Blocks (MBBs) for Tip-Based Nanofabrication (TBN) of Quantum Computing Devices
PublikacjaThe TBN bottom-up strategy of building quantum devices from C60 and X@C60 MBBs is proposed as an extension of the Ellenbogen's “Matter as Software” idea to quantum information processing. The capped SW or DW CNT STM tip is considered as device for manipulating C60 and X@C60 molecules. In this article, the possibility of using easily available on the market C60 Fullerene and endohedral X@C60 molecules together with commercial CNT...
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Efficient knowledge-based optimization of expensive computational models using adaptive response correction
PublikacjaComputer simulation has become an indispensable tool in engineering design as they allow an accurate evaluation of the system performance. This is critical in order to carry out the design process in a reliable manner without costly prototyping and physical measurements. However, high-fidelity computer simulations are computationally expensive. This turns to be a fundamental bottleneck when it comes to design automation using numerical...
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The experimental evaluation and modeling of SBR removing nutrients under varied aeration conditions
PublikacjaSequencing batch reactors (SBR) are mainly characterized by sequential process phases of fill, react, settle, decant and idle periods that allow considerable flexibility in the design and operation in different conditions. This flexibility and the unique features of SBRs used to wastewater treatment by activated sludge systems operated in laboratory scale, allow not only conducting experiments for the standard conditions but also...
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The Impact of Selected Parameters on the efficiency of PV Installations - Simulation Test of the 1 MW PV Farm in the PVSyst Program
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Numerical Simulation and Experimental Analysis of Thermal Cycles and Phase Transformation Behavior of Laser-Welded Advanced Multiphase Steel
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New trim configurations for laser trimmed thick-film resistors - theoretical analysis, numerical simulation and experimential verification
PublikacjaW pracy przedstawiono nowe podejście do korekcji rezystorów warstwowych polegające na wytwarzaniu dodatkowego kontaktu w celu rozszerzenia zakresu korekcji i uproszczenia projektowania. Ponadto zaprezentowano nową szybką metodę wyznaczania charakterystyk korekcyjnych a także weryfikację eksperymentalną. Przedstawiono wyniki w postaci zakresów korekcji i względnych przyrostów rezystancji w funkcji kształtu dodatkowego kontaktu oraz...
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Application of the finite element methods in long-term simulation of the multi-physics systems with large transient response differences
PublikacjaApplication of the Finite Element Method (FEM) and the Multibody Dynamics Method allows analyzing of complex physical systems. Complexity of the system could be related both to the geometry and the physical description of phenomenon. The metod is the excellent tool for analyzing statics or dynamics of the mechanical systems, and permits tracking of Multi Body System (MBS) transient response for the long-term simulations and application...
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Cutting forces and temperature measurements in cryogenic assisted turning of AA2024-T351 alloy: An experimentally validated simulation approach
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Comparison the heat load as the results of tests on human subject in a hot environment with the results obtained from numerical simulation
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Comparison of two model concepts for simulation of nitrogen removal at a full-scale biological nutrient removal pilot plant
PublikacjaCelem badań było porównanie zdolności predykcyjnych dwóch mechanistycznych modeli procesu osadu czynnego (ASM1 i ASM3). W tym celu wykorzystano bazę danych empirycznych z pilotowej oczyszczalni ścieków Gummerwald w Hanowerze (Niemcy). Oba badane modele prognozowały szczytowe stężenia azotu amonowego na poziomie >8 gN/m3 w ciągu, którego obciążenie hydrauliczne wzrastało czterokrotnie w porównaniu do okresu bezdeszczowego. Prognozowany...
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Simulation of static response of thin walled bars with changed design parameters by means of second order sensitivity analysis.
PublikacjaZa pomocą analizy wrażliwości drugiego rzędu wyznaczono przybliżone wartości sił wewnętrznych i przemieszczeń pręta cienkościennego dla zmieniających się parametrów projektowych. W przykładzie numerycznym wyznaczono pierwszą i drugą wariację bimomentu w funkcji grubości półek skręcanego dwuteownika. Zbadano dokładność rozwiązania uzyskanego za pomocą analizy wrażliwości z rozwiązaniem ścisłym.
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A multiparameter simulation-driven analysis of ship response when turning concerning a required number of irregular wave realizations
PublikacjaThe growing implementation of Decision Support Systems on modern ships, digital-twin technology, and the introduction of autonomous vessels cause the marine industry to seek accurate modeling of vessel response. Despite the contemporary 6DOF models can be used to predict ship motions in irregular waves, the impact of their stochastic realization is usually neglected and remains under-investigated. Especially in the case of turning, differences...
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Experimental study and numerical simulation on porosity dependent direct reducibility of high-grade iron oxide pellets in hydrogen
PublikacjaThe transition to more environmentally friendly steel production methods has intensified research into hydrogen-based direct reduction (HyDR) of iron oxide pellets. The aim of this study is to systematically investigate the kinetics of the reduction process, the evolution of porosity and the resulting microstructural changes on the reduction behavior of high-quality pellets during HyDR of iron ore at different temperatures. A modified...
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Model Management for Low-Computational-Budget Simulation-Based Optimization of Antenna Structures Using Nature-Inspired Algorithms
PublikacjaThe primary objective of this study is investigation of the possibilities of accelerating nature-inspired optimization of antenna structures using multi-fidelity EM simulation models. The primary methodology developed to achieve acceleration is a model management scheme which the level of EM simulation fidelity using two criteria: the convergence status of the optimization algorithm, and relative quality of the individual designs...
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Electrochemistry meets enzymes: Investigation of the biotransformation pathway of C-1311 based on electrochemical simulation in comparison to in vitro methods.
PublikacjaThe knowledge of the metabolic pathways and the biotransformation of new drugs is one of the major challenges in pharmaceutical research. It is crucial for elucidation of degradation routes of the new biologically active compounds, especially in the area of possible toxicity. Conventional in vitro drug metabolism studies are based on incubating drug candidate with e.g. hepatocytes or, most importantly, liver cell microsomes and...
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Scalability of surrogate-assisted multi-objective optimization of antenna structures exploiting variable-fidelity electromagnetic simulation models
PublikacjaMulti-objective optimization of antenna structures is a challenging task due to high-computational cost of evaluating the design objectives as well as large number of adjustable parameters. Design speedup can be achieved by means of surrogate-based optimization techniques. In particular, a combination of variable-fidelity electromagnetic (EM) simulations, design space reduction techniques, response surface approximation (RSA) models,...
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Variable-Fidelity Simulation Models and Sparse Gradient Updates for Cost-Efficient Optimization of Compact Antenna Input Characteristics
PublikacjaDesign of antennas for the Internet of Things (IoT) applications requires taking into account several performance figures, both electrical (e.g., impedance matching) and field (gain, radiation pattern), but also physical constraints, primarily concerning size limitation. Fulfillment of stringent specifications necessitates the development of topologically complex structures described by a large number of geometry parameters that...
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Rapid multi-objective optimization of antennas using nested kriging surrogates and single-fidelity EM simulation models
PublikacjaEver increasing performance requirements make the design of contemporary antenna systems a complex and multi-stage process. One of the challenges, pertinent to the emerging application areas but also some of the recent trends (miniaturization, demands for multi-functionality, etc.), is the necessity of handling several performance figures such as impedance matching, gain, or axial ratio, often over multiple frequency bands. The...
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Surrogate-assisted EM-driven miniaturization of wideband microwave couplers by means of co-simulation low-fidelity models
PublikacjaThis article proposes a methodology for rapid design optimization of miniaturized wideband couplers. More specifically, a class of circuits is considered, in which conventional transmission lines are replaced by their abbreviated counterparts referred to as slow-wave compact cells. Our focus is on explicit reduction of the structure size as well as on reducing the CPU cost of the design process. For the sake of computational feasibility,...
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Electrochemical simulation of metabolic reduction and conjugation reactions of unsymmetrical bisacridine antitumor agents, C-2028 and C-2053
PublikacjaElectrochemistry (EC) coupled with analysis techniques such as liquid chromatography (LC) and mass spectrometry (MS) has been developed as a powerful tool for drug metabolism simulation. The application of EC in metabolic studies is particularly favourable due to the low matrix contribution compared to in vitro or in vivo biological models. In this paper, the EC(/LC)/MS system was applied to simulate phase I metabolism of the representative...
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Pin Angle Thermal Effects on Friction Stir Welding of AA5058 Aluminum Alloy: CFD Simulation and Experimental Validation
PublikacjaThe friction stir welding (FSW) of tool pin geometry plays a critical role in the final properties of the produced joint. The tool pin geometry directly affects the generation of heat and the flow of internal materials during the FSW process. The effects of the FSW tool pin angle on heat generation and internal flow have not been quantitatively investigated in detail. In this manuscript, a validated Computational Fluid Dynamic...
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Recent advances in rapid multiobjective optimization of expensive simulation models in microwave and antenna engineering by Pareto front exploration
PublikacjaPractical engineering design problems are inherently multiobjective, that is, require simultaneous control of several (and often conflicting) criteria. In many situations, genuine multiobjective optimization is required to acquire comprehensive information about the system of interest. The most popular solution techniques are populationbased metaheuristics, however, they are not practical for handling expensive electromagnetic...
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Modeling and simulation of blood flow under the influence of radioactive materials having slip with MHD and nonlinear mixed convection
PublikacjaRadioactive materials are widely in industry, nuclear plants and medical treatments. Scientists and workers in these fields are mostly exposed to such materials, and adverse effects on blood and temperature profiles are observed. In this regard, objective of the current study is to model and simulate blood based nanofluid with three very important radioactive materials, named as Uranium dioxide (UO2), Thorium dioxide (ThO2) and...
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Podeście do doskonalenia procesów w firmie informatycznej wspierane przez narzędzie Eclipse Process Framework Composer
PublikacjaArtykuł przedstawia podejście do doskonalenia procesów w mniejszych firmach informatycznych z wykorzystaniem narzędzia Eclipse Process Framework Composer. Podejście obejmuje modelowanie procesów wytwarzania oprogramowania w EPF Composer oraz wykorzystanie tych modeli do bieżącego zarządzania projektami w istniejących narzędziach wspomagających. Omówiono kroki wdrożenia rozwiązania, w tym sposób integracji modelu procesu z posiadanymi...
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Weak localization competes with the quantum oscillations in a natural electronic superlattice: The case of Na1.5(PO2)4(WO3)20
PublikacjaWe report an investigation of the combined structural and electronic properties of the bronze Na1.5(PO2)4(WO3)20. Its low-dimensional structure and possible large reconstruction of the Fermi surface due to charge density wave instability make this bulk material a natural superlattice with a reduced number of carriers and Fermi energy. Signatures of multilayered two-dimensional (2D) electron weak localization are consequently reported,...
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Surface diffusion and cluster formation of gold on the silicon (111)
PublikacjaPurpose: Investigation of the gold atoms behaviour on the surface of silicon by molecular dynamics simulation method. The studies were performed for the case of one, two and four atoms, as well as incomplete and complete filling of gold atoms on the silicon surface. Design/methodology/approach: Investigations were performed by the method of molecular dynamics simulation using the Large-scale Atomic/Molecular Massively Parallel...
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Application of Multivariate Adaptive Regression Splines (MARSplines) for Predicting Hansen Solubility Parameters Based on 1D and 2D Molecular Descriptors Computed from SMILES String
PublikacjaA new method of Hansen solubility parameters (HSPs) prediction was developed by combining the multivariate adaptive regression splines (MARSplines) methodology with a simple multivariable regression involving 1D and 2D PaDEL molecular descriptors. In order to adopt the MARSplines approach to QSPR/QSAR problems, several optimization procedures were proposed and tested. The effectiveness of the obtained models was checked via standard...
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Mechanical and fracture properties of concrete reinforced with recycled and industrial steel fibers using Digital Image Correlation technique and X-ray micro computed tomography
PublikacjaPaper presents investigation of fracture phenomenon in plain concrete and in concrete reinforced with both recycled steel fibers (RSF) and industrial steel fibers (ISF). The wedge splitting test (WST), which enables stable crack propagation for quasi-brittle materials, was carried out on 75 75 75 mm cube samples. Initially, fracture process zone development was investigated only on the surface of samples using Digital Image Correlation...
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Intracranial hemorrhage detection in 3D computed tomography images using a bi-directional long short-term memory network-based modified genetic algorithm
PublikacjaIntroduction: Intracranial hemorrhage detection in 3D Computed Tomography (CT) brain images has gained more attention in the research community. The major issue to deal with the 3D CT brain images is scarce and hard to obtain the labelled data with better recognition results. Methods: To overcome the aforementioned problem, a new model has been implemented in this research manuscript. After acquiring the images from the Radiological...
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MEL zeolite nanosheet membranes for water purification: insights from molecular dynamics simulations
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Selection and Setting of an Intelligent Fuzzy Regulator based on Nonlinear Model Simulations of a Helicopter in Hover
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Diffusive properties of solvent molecules in the neighborhood of a polymer chain as seen by Monte-Carlo simulations
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Recovery of facial expressions using functional electrical stimulation after full-face transplantation
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Dynamic Formation and Breaking of Disulfide Bonds in Molecular Dynamics Simulations with the UNRES Force Field
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Anisotropic stochastic dispersion model for large-eddy simulations of particle-laden turbulent flows
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