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Wyniki wyszukiwania dla: APPROXIMATIVE COMPUTATION
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Color prediction from first principle quantum chemistry computations: a case of alizarin dissolved in methanol
PublikacjaThe electronic spectrum of alizarin (AZ) in methanol solution was measured and used as reference data for color prediction. The visible part of the spectrum was modelled by different DFT functionals within the TD-DFT framework. The results of a broad range of functionals applied for theoretical spectrum prediction were compared against experimental data by a direct color comparison. The tristimulus model of color expressed in terms...
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Dynamic Data Management Among Multiple Databases for Optimization of Parallel Computations in Heterogeneous HPC Systems
PublikacjaRapid development of diverse computer architectures and hardware accelerators caused that designing parallel systems faces new problems resulting from their heterogeneity. Our implementation of a parallel system called KernelHive allows to efficiently run applications in a heterogeneous environment consisting of multiple collections of nodes with different types of computing devices. The execution engine of the system is open for...
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Lipophilicity data for some preservatives estimated by reversed-phase liquid chromatography and different copmutation methods
PublikacjaW pracy przedstawiono wyniki badań właściwości chromatograficznych wybranych 12 związków z grupy kopnserwantów. Lipofilowy charakter tych związków był oceniany na podtsawie różnych parametrów retencyjnych (log Kw, log K i inne. Zastosowano narzędzie chemometryczne do zbadania korelacji występujących pomiędzy tymi parametrami retencji chromatogfraficznej.
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Approximation of Message Inter-Arrival and Inter-Departure Time Distributions in IMS/NGN Architecture Using Phase-Type Distributions
PublikacjaCurrently it is assumed that requirements of the information society for delivering multimedia services will be satisfied by the Next Generation Network (NGN) architecture, which includes elements of the IP Multimedia Subsystem (IMS) solution. In order to guarantee Quality of Service (QoS), NGN has to be appropriately designed and dimensioned. Therefore, proper traffic models should be proposed and applied. This requires determination...
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Modeling the impact of discretizing rotor angular position on computation of field-oriented current components in high speed electric drives
PublikacjaModern drives consist of alternating current electric motors, and the field-oriented control (FOC) of such motors enables fast, precise, and robust regulation of a drive's mechanical variables such as torque, speed, and position. The control algorithm, implemented in a microprocessor, requires feedback from motor currents, and the quality of this feedback is essential to a drive's control properties. Motor phase currents are sampled...
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Benchmarking Performance of a Hybrid Intel Xeon/Xeon Phi System for Parallel Computation of Similarity Measures Between Large Vectors
PublikacjaThe paper deals with parallelization of computing similarity measures between large vectors. Such computations are important components within many applications and consequently are of high importance. Rather than focusing on optimization of the algorithm itself, assuming specific measures, the paper assumes a general scheme for finding similarity measures for all pairs of vectors and investigates optimizations for scalability...
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A comparative study of the molecular lipophilicity indices of vitamins A and E, and of some precursors of vitamin A, estimated by HPLC and by different computation methods
PublikacjaIndeksy lipofilowości witamin A i E oraz wybranych prekursorów witaminy A zostały obliczone na podstawie wyników badań z wykorzystaniem wysokosprawnej chromatografii cieczowej z odwróconym układem faz (RPHPLC) i kolumn chromatograficznych typu C-8 i C-18.Uzyskano doskonałe współczynniki korelacji (>0,9999) dla wyników uzyskanych dla tych dwóch typów kolumn chromatograficznych.
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Oriented Gaussian beams for high-accuracy computation with accuracy control of X-ray propagation through a multi-lens system
PublikacjaA highly accurate method for calculating X-ray propagation is developed. Within this approach, the propagating wave is represented as a superposition of oriented Gaussian beams. The direction of wave propagation in each Gaussian beam agrees with the local direction of propagation of the X-ray wavefront. When calculating the propagation of X-ray waves through lenses, the thin lens approximation is applied. In this approximation,...
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The chapter analyses the K-Means algorithm in its parallel setting. We provide detailed description of the algorithm as well as the way we paralellize the computations. We identified complexity of the particular steps of the algorithm that allows us to build the algorithm model in MERPSYS system. The simulations with the MERPSYS have been performed for different size of the data as well as for different number of the processors used for the computations. The results we got using the model have been compared to the results obtained from real computational environment.
PublikacjaThe chapter analyses the K-Means algorithm in its parallel setting. We provide detailed description of the algorithm as well as the way we paralellize the computations. We identified complexity of the particular steps of the algorithm that allows us to build the algorithm model in MERPSYS system. The simulations with the MERPSYS have been performed for different size of the data as well as for different number of the processors used...
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A proposition of the computational model for the dynamic analysis of stress and strain distribution in the hip joint
PublikacjaCelem pracy jest sformułowanie zadania modelowania dynamiki odkształceń i rozkładu naprężeń stawu biodrowego, a w szczególności kości udowej, pod wpływem sił mięśniowych oraz zadanych sił zewnętrznych. Rozwiązanie tego zadania pozwoli wyjaśnić niektóre zjawiska np. jakie ruchy kości udowej oraz jakie materiały użyte do jej alloplastyki są przyczyną urazów i poważnych uszkodzeń. Omówiono problemy związane z zastosowaniem metody...
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Optimized Computational Intelligence Model for Estimating the Flexural Behavior of Composite Shear Walls
PublikacjaThis article presents a novel approach to estimate the flexural capacity of reinforced concrete-filled composite plate shear walls using an optimized computational intelligence model. The proposed model was developed and validated based on 47 laboratory data points and the Transit Search (TS) optimization algorithm. Using 80% of the experimental dataset, the optimized model was selected by determining the unknown coefficients of...
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Validation Process for Computational Model of Full-Scale Segment for Design of Composite Footbridge
PublikacjaExperimental tests and numerical simulations of a full-scale segment of a foot and cycle bridge made of polymer composites are presented in the paper. The analysed structure is made of sandwich panels, which consist of glass fibre reinforced polymer (GFRP) multi-layered laminate faces and a PET foam (obtained from recycling) core. The dimensions of the segment cross-section are the same as for the target footbridge; however, span...
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Mind the Gender Wage Gap – the Impact of Trade and Competition on Sectoral Wage Difference
PublikacjaThis article examines differences between women’s and men’s wages in 18 selected OECD countries in the period 1970-2005. The study is based on 12 manufacturing sector- and skill-specific sets of panel data on the gender wage gap. We apply a system GMM estimator to the extended version of the conditional gender wage gap convergence equation, controlling for sector concentration and industry-specific measures of openness using a...
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On the Structure of Time in Computational Semantics of a Variable-Step Solver for Hybrid Behavior Analysis
PublikacjaHybrid dynamic systems combine continuous and discrete behavior. Often, computational approaches are employed to derive behaviors that approximate the analytic solution. An important part of this is the approximation of differential equation behavior by numerical integration. The accuracy and computational efficiency of the integration usually depend on the complexity of the method and its implicated approximation errors, especially...
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Molecular dynamics and verisimilitude - to what extent can one trust a computational simulation?
PublikacjaFor the last several tens of years, computer simulations have become of undeniable importance. Molecular Dynamics (MD) simulation techniques are used to examine the phenomena which occur at the level that cannot be observed directly. Thus, they can be successfully exploited in many different scientific fields such as: materials science, applied mathematics and theoretical physics, biochemistry, biophysics or drug design. Despite...
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The computational complexity of the backbone coloring problem for bounded-degree graphs with connected backbones
PublikacjaGiven a graph G, a spanning subgraph H of G and an integer λ>=2, a λ-backbone coloring of G with backbone H is a vertex coloring of G using colors 1, 2, ..., in which the color difference between vertices adjacent in H is greater than or equal to lambda. The backbone coloring problem is to find such a coloring with maximum color that does not exceed a given limit k. In this paper, we study the backbone coloring problem for bounded-degree...
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Synthesis, spectroscopy and computational studies of some biologically important hydroxyhaloquinolines and their novel derivatives
PublikacjaA series crystalline compounds of methyl and phosphinyl derivatives of 2-methylquinolin-8-ol (1a) and related 5,7-dichloro-2-methylquinolin-8-ol (1b) were quantitatively prepared and characterized by microanalysis, IR, UV-vis and multinuclear NMR spectroscopy. Five of them have been characterized by single crystal X-ray diffraction method. The known compounds, 8-methoxy-2-methylquinoline (2a) and 8-methoxyquinoline (2d), were synthesised...
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Synthesis, spectroscopy and computational studies of some novelphosphorylated derivatives of quinoline-5,8-diones
PublikacjaThe neutral phosphorus nucleophiles such as R2P(=Y)M allowed the radical addition to 2-methyl-5,8-dioxo-5,8-dihydroquinoline-7-amine and N-(2-methyl-5,8-dioxo-5,8-dihydroquinolin-7-yl)acetamide giving exclusively O-phosphorylated products. All products were quantitatively prepared and characterized by microanalysis, and multinuclear NMR spectroscopy. Seven of them, have been characterized by single crystal X-ray diffraction method....
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Role of Glycosaminoglycans in Procathepsin B Maturation: Molecular Mechanism Elucidated by a Computational Study
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Fentanyl Family at the Mu-Opioid Receptor: Uniform Assessment of Binding and Computational Analysis
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Scheduling of identical jobs with bipartite incompatibility graphs on uniform machines. Computational experiments
PublikacjaWe consider the problem of scheduling unit-length jobs on three or four uniform parallel machines to minimize the schedule length or total completion time. We assume that the jobs are subject to some types of mutual exclusion constraints, modeled by a bipartite graph of a bounded degree. The edges of the graph correspond to the pairs of jobs that cannot be processed on the same machine. Although the problem is generally NP-hard,...
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Consensus models: Computational complexity aspects in modern approaches to the list coloring problem
PublikacjaArtykuł poświęcony jest nowym modelom konsensusowego kolorowania grafów. Artykuł zawiera omówienie trzech takich modeli, analizę ich złożoności obliczeniowej oraz wielomianowy algorytm dla częściowych k-drzew, dla tzw. modelu addytywnego.
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Experimental and Computational Analysis of the Ship Propeller in Open Water Conditions for Inclined Flow
PublikacjaThe paper presents the results of computational analyses simulating the open water tests of ship propeller in inclined flow. The results of computations are compared with the results of corresponding experimental analyses carried out in the towing tank of Ship Design and Research Centre (CTO S.A.). The object of the research was the model propeller identified as CP469. The aim of the study was to validate the results of numerical...
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Gradient theories of ductile and brittle damage: a thermodynamical consistent framework and computational issues
PublikacjaPrzedstawiono termodynamicznie zgodny opis gradientowych teorii plastycznego i kruchego zniszczenia. Przyjęto, że propagujące mikro-zniszczenia posiadają bezwładność i ich ruch jest wywołany przez mikro-siły, które spełniają ich własne dynamiczne równania równowagi. Poza równaniami równowagi makro- i mikro-sił sformułowano pierwsze i drugie prawo termodynamiki na poziomie mikro i mezo. Zakładając ogólną formę równań konstytutywnych...
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Computations of the least number of periodic points of smooth boundary-preserving self-maps of simply-connected manifolds
PublikacjaLet $r$ be an odd natural number, $M$ a compact simply-connected smooth manifold, $\dim M\geq 4$, such that its boundary $\partial M$ is also simply-connected. We consider $f$, a $C^1$ self-maps of $M$, preserving $\partial M$. In [G. Graff and J. Jezierski, Geom. Dedicata 187 (2017), 241-258] the smooth Nielsen type periodic number $D_r(f;M,\partial M)$ was defined and proved to be equal to the minimal number of $r$-periodic points...
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Intermolecular Interactions of Edaravone in Aqueous Solutions of Ethaline and Glyceline Inferred from Experiments and Quantum Chemistry Computations
PublikacjaEdaravone, acting as a cerebral protective agent, is administered to treat acute brain infarction. Its poor solubility is addressed here by means of optimizing the composition of the aqueous choline chloride (ChCl)-based eutectic solvents prepared with ethylene glycol (EG) or glycerol (GL) in the three different designed solvents compositions. The slurry method was used for spectroscopic solubility determination in temperatures...
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Computations of size effects in granular bodies within micro-polar hypoplasticity during plane strain compression.
PublikacjaArtykuł omawia deterministyczny i statystyczny efekt skali w materiałach granulowanych podczas sciskania w płaskim stanie odkształcenia. Obliczenia wykonano metodą elementów skończonych na bazie mikropolarnego prawa hipoplastycznego. Wykorzystano metodę hiperłacińskiego próbkowania.
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Power grid frequency measurement in LabVIEW environment using the least mean squares method to signal phase approximation in the presence of noise
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Modelling AOB-NOB competition in shortcut nitrification compared with conventional nitrification-denitrification process
PublikacjaIn particular, mainstream deammonification and/or shortened nitrificationdenitrification via nitrite (so-called “nitrite shunt”) is a promising new treatment concept that has the potential to revolutionise how nitrogen removal is achieved at WWTPs. Understanding the role of the AOB/NOB competition in the nitrogen cycle in wastewater treatment systems will change operational strategies of the novel nitrogen removal processes. The...
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Introducing a Computational Method to Retrofit Damaged Buildings under Seismic Mainshock-Aftershock Sequence
PublikacjaRetrofitting damaged buildings is a challenge for engineers, since commercial software does not have the ability to consider the local damages and deformed shape of a building resulting from the mainshock record of an earthquake before applying the aftershock record. In this research, a computational method for retrofitting of damaged buildings under seismic mainshock-aftershock sequences is proposed, and proposed computational...
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Computational examination of Jeffrey nanofluid through a stretchable surface employing Tiwari and Das model
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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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Design and computational fluid dynamics analysis of the last stage of innovative gas-steam turbine
PublikacjaResearch regarding blade design and analysis of flow has been attracting interest for over a century. Meanwhile new concepts and design approaches were created and improved. Advancements in information technologies allowed to introduce computational fluid dynamics and computational flow mechanics. Currently a combination of mentioned methods is used for the design of turbine blades. These methods enabled us to improve flow efficiency...
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Synthesis, Pharmacological Evaluation, and Computational Studies of Cyclic Opioid Peptidomimetics Containing β3-Lysine
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Rapid communication: Computational simulation and analysis of a candidate for the design of a novel silk-based biopolymer
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Theoretical and computational analysis of nonlinear fractional integro-differential equations via collocation method
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Computational investigations of acoustic radiation from end shields of small-power electric motor
PublikacjaW artykule omówiono rozwój metod modelowania własności akustycznych maszyn elektrycznych. Wskazano na pomijalny dotąd, znaczący udział drgań tarcz łożyskowych w emitowaniu hałasu przez silniki małej mocy. Na podstawie równania falowego potencjału prędkości wyprowadzono analityczne formuły do obliczeń akustycznych w polu bliskim tarczy łożyskowej. Zamieszczono uzyskane z serii obliczeń dla pracującego silnika, rozkłady ciśnienia...
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Correlation–polarization effects in electron/positron scattering from acetylene: A comparison of computational models
PublikacjaDifferent computational methods are employed to evaluate elastic (rotationally summed) integral and differential cross sections for low energy (below about 10 eV) positron scattering off gas-phase C2H2 molecules. The computations are carried out at the static and static-plus-polarization levels for describing the interaction forces and the correlation–polarization contributions are found to be an essential component for the correct...
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Computational modeling of molecularly imprinted polymers as a green approach to the development of novel analytical sorbents
PublikacjaThe development of novel molecularly imprinted polymers (MIP) sorbents for specific chemical compounds require a lot of tedious and time-consuming laboratory work. Significant quantities of solvents and reagents are consumed in the course of the verification of appropriate configurations of polymerization reagents. Implementation of molecular modeling in the MIP sorbent development process appears to provide a solution to this...
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The computational methods in the development of a novel multianalyte calibration technique for potentiometric integrated sensors systems
PublikacjaIn recent years, integration and miniaturization of ion-selective electrodes (ISEs) have brought many benefits resulting in the possibility of simultaneous determination of the ions concentration in small volume samples. One of the key problems related to the preparation of potentiometric integrated sensors systems (PISSs) is a calibration procedure due to the necessity to calibrate each particular sensor separately. The main aim...
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Solving Boundary Value Problems for Second Order Singularly Perturbed Delay Differential Equations by ε-Approximate Fixed-Point Method
PublikacjaIn this paper, the boundary value problem for second order singularly perturbed delay differential equation is reduced to a fixed-point problem v = Av with a properly chosen (generally nonlinear) operator A. The unknown fixed-point v is approximated by cubic spline vh defined by its values vi = vh(ti) at grid points ti, i = 0, 1, ... ,N. The necessary for construction the cubic spline and missing the first derivatives at the boundary...
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Computational Approach towards Repetitive Design Tasks: The Case Study of Parking Lot Automated Design
PublikacjaThe study aims to develop and assess an algorithm for efficiently generating parking spot layouts within predefined area outlines. The algorithm is an attempt to streamline the decisionmaking process by producing different design variants and optimizing the utilization of available space. The algorithm’s primary objective is to streamline decision-making by generating diverse design variants while optimizing the use of available...
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A Computational Analysis of the Aerodynamic and Aeromechanical Behavior of a Thermo-Well for Steam Temperature Measurement in a Steam Turbine
PublikacjaThe goal of the paper is twofold: firstly, it presents computational fluid dynamics analysis for finding maximum unsteady flow forces (and their frequencies) acting on a thermo-well for measuring steam temperature in a steam turbine control stage and secondly, it presents computational solid dynamics analysis of possibility of entry into resonance of the thermowell structure. There have been analyzed two cases of flow with changing...
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Computational Complexity and Its Influence on Predictive Capabilities of Machine Learning Models for Concrete Mix Design
PublikacjaThe design of concrete mixtures is crucial in concrete technology, aiming to produce concrete that meets specific quality and performance criteria. Modern standards require not only strength but also eco-friendliness and production efficiency. Based on the Three Equation Method, conventional mix design methods involve analytical and laboratory procedures but are insufficient for contemporary concrete technology, leading to overengineering...
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Essentials and Perspectives of Computational Modelling Assistance for CNS-oriented Nanoparticle-based Drug Delivery Systems
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Computational simulation of motion of a rescue module during its launching from ship at rough sea
PublikacjaThis paper is a continuation of the work titled : “A comp utational model for simulation of motion of rescue module during its launching from stern ramp of a ship at rough sea”. It presents results of computer simulations of motion of a rescue module with embarked persons during its launching on rollers along stern ramp of a ship at rough sea. The simulations were conducted for a selected ship fitted with a launching ramp , for...
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Aerodynamic shape optimization by variable-fidelity computational fluid dynamics models: a review of recent progress
PublikacjaA brief review of some recent variable-fidelity aerodynamic shape optimization methods is presented.We discuss three techniques that—by exploiting information embedded in low-fidelity computationalfluid dynamics (CFD) models—are able to yield a satisfactory design at a low computational cost, usu-ally corresponding to a few evaluations of the original, high-fidelity CFD model to be optimized. Thespecific techniques considered here...
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Computational model for simulation of lifeboat motions during its launching from ship in rough seas
PublikacjaW artykule przedstawiono model obliczeniowy 3 D, opisujący ruch obiektu w 6 stopniach swobody (6DoF), do symulacji ruchu jedno- lub dwuzawiesiowej łodzi ratunkowej lub ratowniczej podczas opuszczania ze statku na wzburzonej wodzie. Jest to złożony model uwzględniający warunki morskie oraz elastyczność i własności tłumiące elementów i mechanizmów żurawika, liny oraz kadłuba łodzi. Ponadto przedstawiono przykładowe wyniki obliczeń...
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Computational Fluid Dynamics Simulation of Gas–Liquid Multiphase Flow in T-junction for CO2 Separation
PublikacjaThe article presents the results of a computational fluid dynamics (CFD) analysis of gas-liquid multiphase flow. The simulation was conducted using CFD code and the Euler–Euler approach. The presented study relates to the non–reactive, steady-state, turbulent flow of water and carbon dioxide mixture in a 3D pipe. Separation phenomenon between phases is observed. The solution was obtained using a mixture model. Different values...
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Competition adsorption of malachite green and rhodamine B on polyethylene and polyvinyl chloride microplastics in aqueous environment
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