scholarly journals Study of the Numerical Diffusion in Computational Calculations

2018 ◽  
Author(s):  
Despoina P. Karadimou ◽  
Nikos-Christos Markatos
Keyword(s):  
Numerical Diffusion ◽  
Computational Calculations

scholarly journals Numerical Study on an Interface Compression Method for the Volume of Fluid Approach

Fluids ◽  
2021 ◽  
Vol 6 (2) ◽  
pp. 80
Author(s):  
Yuria Okagaki ◽  
Taisuke Yonomoto ◽  
Masahiro Ishigaki ◽  
Yoshiyasu Hirose
Keyword(s):  
Linear Theory ◽  
Volume Fraction ◽  
Numerical Study ◽  
Volume Of Fluid ◽  
Interfacial Wave ◽  
Validation Process ◽  
Two Phase ◽  
Numerical Diffusion ◽  
Mesh Resolution ◽  
Water Reactors

Many thermohydraulic issues about the safety of light water reactors are related to complicated two-phase flow phenomena. In these phenomena, computational fluid dynamics (CFD) analysis using the volume of fluid (VOF) method causes numerical diffusion generated by the first-order upwind scheme used in the convection term of the volume fraction equation. Thus, in this study, we focused on an interface compression (IC) method for such a VOF approach; this technique prevents numerical diffusion issues and maintains boundedness and conservation with negative diffusion. First, on a sufficiently high mesh resolution and without the IC method, the validation process was considered by comparing the amplitude growth of the interfacial wave between a two-dimensional gas sheet and a quiescent liquid using the linear theory. The disturbance growth rates were consistent with the linear theory, and the validation process was considered appropriate. Then, this validation process confirmed the effects of the IC method on numerical diffusion, and we derived the optimum value of the IC coefficient, which is the parameter that controls the numerical diffusion.

scholarly journals EDGE: a new approach to suppressing numerical diffusion in adaptive mesh simulations of galaxy formation

2020 ◽  
Vol 501 (2) ◽  
pp. 1755-1765
Author(s):  
Andrew Pontzen ◽  
Martin P Rey ◽  
Corentin Cadiou ◽  
Oscar Agertz ◽  
Romain Teyssier ◽  
...  
Keyword(s):  
Star Formation ◽  
Galaxy Formation ◽  
Adaptive Mesh Refinement ◽  
Large Scale ◽  
Initial Conditions ◽  
Dwarf Galaxy ◽  
High Redshift ◽  
Morphological Structure ◽  
Adaptive Mesh ◽  
Numerical Diffusion

ABSTRACT We introduce a new method to mitigate numerical diffusion in adaptive mesh refinement (AMR) simulations of cosmological galaxy formation, and study its impact on a simulated dwarf galaxy as part of the ‘EDGE’ project. The target galaxy has a maximum circular velocity of $21\, \mathrm{km}\, \mathrm{s}^{-1}$ but evolves in a region that is moving at up to $90\, \mathrm{km}\, \mathrm{s}^{-1}$ relative to the hydrodynamic grid. In the absence of any mitigation, diffusion softens the filaments feeding our galaxy. As a result, gas is unphysically held in the circumgalactic medium around the galaxy for $320\, \mathrm{Myr}$, delaying the onset of star formation until cooling and collapse eventually triggers an initial starburst at z = 9. Using genetic modification, we produce ‘velocity-zeroed’ initial conditions in which the grid-relative streaming is strongly suppressed; by design, the change does not significantly modify the large-scale structure or dark matter accretion history. The resulting simulation recovers a more physical, gradual onset of star formation starting at z = 17. While the final stellar masses are nearly consistent ($4.8 \times 10^6\, \mathrm{M}_{\odot }$ and $4.4\times 10^6\, \mathrm{M}_{\odot }$ for unmodified and velocity-zeroed, respectively), the dynamical and morphological structure of the z = 0 dwarf galaxies are markedly different due to the contrasting histories. Our approach to diffusion suppression is suitable for any AMR zoom cosmological galaxy formation simulations, and is especially recommended for those of small galaxies at high redshift.

scholarly journals How Can the Introduction of Zr4+ Ions into TiO2 Nanomaterial Impact the DSSC Photoconversion Efficiency? A Comprehensive Theoretical and Experimental Consideration

Materials ◽  
2021 ◽  
Vol 14 (11) ◽  
pp. 2955
Author(s):  
Aleksandra Bartkowiak ◽  
Oleksandr Korolevych ◽  
Gian Luca Chiarello ◽  
Malgorzata Makowska-Janusik ◽  
Maciej Zalas
Keyword(s):  
Density Functional ◽  
Sol Gel ◽  
Dye Sensitized Solar Cells ◽  
Positive Influence ◽  
Photoconversion Efficiency ◽  
Doped Tio2 ◽  
Computational Calculations ◽  
Tio2 Nanomaterials ◽  
First Time ◽  
Sensitized Solar Cells

A series of pure and doped TiO2 nanomaterials with different Zr4+ ions content have been synthesized by the simple sol-gel method. Both types of materials (nanopowders and nanofilms scratched off of the working electrode’s surface) have been characterized in detail by XRD, TEM, and Raman techniques. Inserting dopant ions into the TiO2 structure has resulted in inhibition of crystal growth and prevention of phase transformation. The role of Zr4+ ions in this process was explained by performing computer simulations. The three structures such as pure anatase, Zr-doped TiO2, and tetragonal ZrO2 have been investigated using density functional theory extended by Hubbard correction. The computational calculations correlate well with experimental results. Formation of defects and broadening of energy bandgap in defected Zr-doped materials have been confirmed. It turned out that the oxygen vacancies with substituting Zr4+ ions in TiO2 structure have a positive influence on the performance of dye-sensitized solar cells. The overall photoconversion efficiency enhancement up to 8.63% by introducing 3.7% Zr4+ ions into the TiO2 has been confirmed by I-V curves, EIS, and IPCE measurements. Such efficiency of DSSC utilizing the working electrode made by Zr4+ ions substituted into TiO2 material lattice has been for the first time reported.

scholarly journals The study of the numerical diffusion in computational calculation

2020 ◽  
Vol 310 ◽  
pp. 00039
Author(s):  
Kamila Kotrasova ◽  
Vladimira Michalcova
Keyword(s):  
Heat Transfer ◽  
Differential Equation ◽  
Numerical Simulation ◽  
Continuity Equation ◽  
Cfd Simulation ◽  
Flow Process ◽  
Ansys Fluent ◽  
Numerical Diffusion ◽  
Mesh Density ◽  
Computational Calculation

The numerical simulation of flow process and heat transfer phenomena demands the solution of continuous differential equation and energy-conservation equations coupled with the continuity equation. The choosing of computation parameters in numerical simulation of computation domain have influence on accuracy of obtained results. The choose parameters, as mesh density, mesh type and computation procedures, for the numerical diffusion of computation domain were analysed and compared. The CFD simulation in ANSYS – Fluent was used for numerical simulation of 3D stational temperature flow of the computation domain.

scholarly journals Numerical and Physical Diffusion: Can Wave Prediction Models Resolve Directional Spread?

2005 ◽  
Vol 22 (7) ◽  
pp. 886-895 ◽  
Author(s):  
F. Ardhuin ◽  
T. H. C. Herbers
Keyword(s):  
Continental Shelf ◽  
Prediction Models ◽  
Spectral Band ◽  
Wave Spectrum ◽  
Single Frequency ◽  
Propagation Time ◽  
Time Step ◽  
Numerical Diffusion ◽  
Wave Prediction ◽  
Lagrangian Scheme

Abstract A new semi-Lagrangian advection scheme called multistep ray advection is proposed for solving the spectral energy balance equation of ocean surface gravity waves. Existing so-called piecewise ray methods advect wave energy over a single time step using “pieces” of ray trajectories, after which the spectrum is updated with source terms representing various physical processes. The generalized scheme presented here allows for an arbitrary number N of advection time steps along the same rays, thus reducing numerical diffusion, and still including source-term variations every time step. Tests are performed for alongshore uniform bottom topography, and the effects of two types of discretizations of the wave spectrum are investigated, a finite-bandwidth representation and a single frequency and direction per spectral band. In the limit of large N, both the accuracy and computation cost of the method increase, approaching a nondiffusive fully Lagrangian scheme. Even for N = 1 the semi-Lagrangian scheme test results show less numerical diffusion than predictions of the commonly used first-order upwind finite-difference scheme. Application to the refraction and shoaling of narrow swell spectra across a continental shelf illustrates the importance of controlling numerical diffusion. Numerical errors in a single-step (Δt = 600 s) scheme implemented on the North Carolina continental shelf (typical swell propagation time across the shelf is about 3 h) are shown to be comparable to the angular diffusion predicted by the wave–bottom Bragg scattering theory, in particular for narrow directional spectra, suggesting that the true directional spread of swell may not always be resolved in existing wave prediction models, because of excessive numerical diffusion. This diffusion is effectively suppressed in cases presented here with a four-step semi-Lagrangian scheme, using the same value of Δt.

scholarly journals Experimental and Computational Evaluation of Chloranilic Acid as an Universal Chromogenic Reagent for the Development of a Novel 96-Microwell Spectrophotometric Assay for Tyrosine Kinase Inhibitors

Molecules ◽  
2021 ◽  
Vol 26 (3) ◽  
pp. 744
Author(s):  
Ibrahim A. Darwish ◽  
Hany W. Darwish ◽  
Nasr Y. Khalil ◽  
Ahmed Y. A. Sayed
Keyword(s):  
Tyrosine Kinase ◽  
Tyrosine Kinase Inhibitors ◽  
Kinase Inhibitors ◽  
Spectrophotometric Assay ◽  
Charge Transfer Complexes ◽  
Physical Parameters ◽  
Chloranilic Acid ◽  
Chromogenic Reagent ◽  
Computational Evaluation ◽  
Computational Calculations

The tyrosine kinase inhibitors (TKIs) are chemotherapeutic drugs used for the targeted therapy of various types of cancer. This work discusses the experimental and computational evaluation of chloranilic acid (CLA) as a universal chromogenic reagent for developing a novel 96-microwell spectrophotometric assay (MW-SPA) for TKIs. The reaction resulted in an instantaneous formation of intensely purple colored products with TKIs. Spectrophotometric results confirmed that the reactions proceeded via the formation of charge-transfer complexes (CTCs). The physical parameters were determined for the CTCs of all TKIs. Computational calculations and molecular modelling for the CTCs were conducted, and the site(s) of interaction on each TKI molecule were determined. Under the optimized conditions, Beer’s law correlating the absorbances of the CTCs with the concentrations of TKIs were obeyed in the range of 10–500 µg/well with good correlation coefficients (0.9993–0.9998). The proposed MW-SPA fully validated and successfully applied for the determination of all TKIs in their bulk forms and pharmaceutical formulations (tablets). The proposed MW-SPA is the first assay that can analyze all the TKIs on a single assay system without modifications in the detection wavelength. The advantages of the proposed MW-SPA are simple, economic and, more importantly, have high throughput.

From Reduction to Oxidation: pH Controlled Reaction of 1 Hydroxyethyl Radical with Caffeic Acid Analogues.

2021 ◽  
Vol 11 ◽  
Author(s):  
Laboni Das ◽  
Shashi P Shukla ◽  
Suchandra Chatterjee ◽  
Ashis K Satpati ◽  
Soumyakanti Adhikari
Keyword(s):  
Caffeic Acid ◽  
Rate Constant ◽  
Reduction Process ◽  
Phenoxyl Radical ◽  
Alpha Tocopherol ◽  
Side Chain ◽  
Product Analysis ◽  
Bimolecular Rate Constant ◽  
Ethyl Radical ◽  
Computational Calculations

Aims: The aim is to search for newer and better antioxidants through kinetic spectroscopic studies in combination with product analysis and computation. Background: Antioxidant effect of caffeic acid, its derivative, and analogues have been well reported. The antioxidative efficiencies are related to their molecular structure, and two reaction pathways are well accepted, H-atom transfer (HAT) or single electron transfer. 1-hydroxy ethyl radical (1-HER) being an ethanol-derived free radical might be causing the onset of liver injury detected after alcohol administration. 1-HER has also been reported to react with fatty acids and endogenous antioxidants such as glutathione, ascorbic acid, and alpha-tocopherol Objective: The present study is an attempt to understand the reaction mechanism of 1-HER with caffeic acid, its derivative, and analogues in detail. Method: Pulse radiolysis with kinetic absorption spectroscopy has been employed to follow the reaction pathway and identify the intermediates produced in the reaction. The reaction products have been detected using LCMS/MS. Based on these studies, a consolidated mechanism has been proposed. Cyclic voltammetry measurements and computational calculations have been used in support of the proposed mechanism. Result: In the reaction of 1-hydroxy ethyl radical (1-HER) with caffeic acid and its oligomers, reduction takes place below the pKa1, while oxidation occurs with the deprotonated phenolic moiety. The reduction of caffeic acid generates a carbon-centered radical at the double bond of the side chain with a bimolecular rate constant of 1.5x1010 dm3 mol-1 s-1. Notably, a low concentration of oxygen was able to regenerate a part of the caffeic acid molecules in the reduction process. At pH 10 a phenoxyl radical is formed due to oxidation with a much lower bimolecular rate constant (4.2x108 dm3 mol-1 s-1). In the case of di-hydrocaffeic acid, only phenoxyl radical is formed at pH 10 and, no reaction could be observed below pH 8. Conclusion: Change in reactive pattern from reduction to oxidation with change in pH within the same set of reactants has been evidently established in the present study. The results point towards the importance of  unsaturation in the side chain of caffeic acid oligomers for their reaction with 1-HER at neutral pH. The effect of oxygen concentration on the antioxidative protection offered by this class of molecules might be intriguing for the quest of the effectiveness of antioxidants at low concentrations. Other: It may be inferred that the effect of pH on the reactivity pattern as observed is not 1-HER, but substrate-specific, in the present case, phenolic acids. This study generates further scope for in-depth studies on other polyphenols where unsaturation exists in the side chain.

scholarly journals Tetramer Compound of Manganese Ions with Mixed Valence [MnII MnIII MnIV] and Its Spatial, Electronic, Magnetic, and Theoretical Studies

Crystals ◽  
2018 ◽  
Vol 8 (12) ◽  
pp. 447 ◽  
Author(s):  
Cándida Pastor-Ramírez ◽  
Rafael Ulloa ◽  
Daniel Ramírez-Rosales ◽  
Hugo Vázquez-Lima ◽  
Samuel Hernández-Anzaldo ◽  
...  
Keyword(s):  
Mixed Valence ◽  
Magnetic Behavior ◽  
Local Geometry ◽  
Spectroscopic Techniques ◽  
Theoretical Studies ◽  
The Novel ◽  
Manganese Ions ◽  
Computational Calculations ◽  
Valence Electrons ◽  
Coordination Reaction

Using different spectroscopic techniques and computational calculations, we describe the structural and electromagnetic relationship that causes many interesting phenomena within a novel coordination compound with mixed valence manganese (II, III and IV) in its crystal and powder state. The novel compound [MnII MnIII MnIV(HL)2(H2L)2(H2O)4](NO3)2(H2O) 1 was obtained with the Schiff base (E)-2-((2-hydroxybenzylidene)amine)-2-(hydroximethyl)propane-1,3-diol, (H4L), and Mn(NO3)2.4H2O. The coordination reaction was promoted by the deprotonation of the ligand by the soft base triethylamine. The paper’s main contribution is the integration of the experimental and computational studies to explain the interesting magnetic behavior that the mixed valence manganese multimetallic core shows. The results presented herein, which are rarely found for Mn(II), (III) and (IV) complexes, will contribute to the understanding of the magnetic communication generated by the valence electrons and its repercussion in the local geometry and in the overall crystalline structure.

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