Analysis of Tortuosity in Compacts of Ternary Mixtures of Spherical Particles

Zharbossyn, Assem; Berkinova, Zhazira; Boribayeva, Aidana; Yermukhambetova, Assiya; Golman, Boris

doi:10.3390/ma13204487

Cited by 11 publications

(7 citation statements)

References 70 publications

(68 reference statements)

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“…The Voronoi cells of compacts of cylindrical particles have many faces and much more complex geometry than those measured for compacts of spherical particles [33,34]. The Voronoi cells of Samples 4 and 5 are more elongated with fewer faces than those of Samples 1-3 due to the higher aspect ratio of cylindrical particles forming compacts 4 and 5.…”

Section: Packing Structure Analysismentioning

confidence: 99%

“…The analysis of the morphology of powder compacts has attracted increasing attention from researchers in an effort to improve compact transport properties. Recently, the Voronoi tessellation (VT) approach that refers to the partitioning technique of the void space in a compact has been applied to the analysis of the microstructure of spherical particles compacts [31][32][33][34]. There were also a few attempts to extend the VT approach to compacts of non-spherical particles.…”

Section: Introductionmentioning

confidence: 99%

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Porous Structure of Cylindrical Particle Compacts

et al. 2021

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The porous compacts of non-spherical particles are frequently used in energy storage devices and other advanced applications. In the present work, the microstructures of compacts of monodisperse cylindrical particles are investigated. The cylindrical particles with various aspect ratios are generated using superquadrics, and the discrete element method was adopted to simulate the compacts formed under gravity deposition of randomly oriented particles. The Voronoi tessellation is then used to quantify the porous microstructure of compacts. With one exception, the median reduced free volume of Voronoi cells increases, and the median local packing density decreases for compacts composed of cylinders with a high aspect ratio, indicating a loose packing of long cylinders due to their mechanical interlocking during compaction. The obtained data are needed for further optimization of compact porous microstructure to improve the transport properties of compacts of non-spherical particles.

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Section: Packing Structure Analysismentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Porous Structure of Cylindrical Particle Compacts

et al. 2021

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“…This approach is free from any arbitrary parameter that is used in many other methods, such as, e.g., the lattice heterogeneity analysis of Wang and Voth, where the simulation space was divided into small cells the width of which was equal to the position of the minimum between the first and second peaks in the butyl–butyl radial distribution function. The Voronoi method was successfully applied to analyze the local structure of a number of different systems, such as hard sphere − and Lennard-Jones liquids, − molten salts , and metals, , water − under different thermodynamic conditions, including supercooled, ,, supercritical ,, and negative pressure ones, other neat molecular liquids , and their binary mixtures, ,− ternary mixtures of spherical particles, supercritical fluids, ,,− polymers, , hydrated salts, amphiphiles, peptides, biomacromolecules, lipid membranes, − and also neat ILs − as well as their mixture with each other , and with molecular solvents. ,,− …”

Section: Introductionmentioning

confidence: 99%

Insight to the Local Structure of Mixtures of Imidazolium-Based Ionic Liquids and Molecular Solvents from Molecular Dynamics Simulations and Voronoi Analysis

et al. 2023

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While the physicochemical properties as well as the NMR and vibration spectroscopic data of the mixtures of ionic liquids (ILs) with molecular solvents undergo a drastic change around the IL mole fraction of 0.2, the local structure of the mixtures pertaining to this behavior remains unclear. In this work, the local structure of 12 mixtures of 1-butyl-3-methylimidazolium cation (C 4 mim + ) combined with perfluorinated anions, such as tetrafluoroborate (BF 4 − ), hexafluorophosphate (PF 6 − ), trifluoromethylsulfonate (TFO − ), and bis(trifluoromethanesulfonyl)imide, (TFSI − ), and aprotic dipolar solvents, such as acetonitrile (AN), propylene carbonate (PC), and gamma butyrolactone (γ-BL) is studied by molecular dynamics simulations in the entire composition range, with an emphasis on the IL mole fractions around 0.2. Distributions of metric properties corresponding to the Voronoi polyhedra of the particles (volume assigned to the particles, local density, radius of spherical voids) are determined, using representative sites of the cations, anions, and the solvent molecules, to characterize the changes in the local structure of these mixtures. By analyzing the mole fraction dependence of the average value, fluctuation, and skewness parameter of these distributions, the present study reveals that, around the IL mole fraction of 0.2, the local structure of the mixture undergoes a transition between that determined by the interionic interactions and that determined by the interactions between the ions and solvent molecules. It should be noted that the strength of the interactions between the ions and the solvent molecules, modulated by the change in the composition of the mixture, plays an important role in the occurrence of this transition. The signature of the change in the local structure is traced back to the nonlinear change of the mean values, fluctuations, and skewness values of the metric Voronoi polyhedra distributions.

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“…Given the nature of this type of tortuosity and its direct relation to paths in the porous medium, pathfinding algorithms are widely used. Algorithms such as the direct shortest-path search 23 , the skeleton shortest path 24 , and the Dijkstra algorithm 25 can be applied to estimate geometric tortuosity. Other algorithms such as pore centroid 7 and fast marching 8 are also used for geometric tortuosity estimation.…”

Section: Introductionmentioning

confidence: 99%

Evaluation of geometric tortuosity for 3D digitally generated porous media considering the pore size distribution and the A-star algorithm

Ávila

Pagalo

Espinoza‐Andaluz

2022

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Porous materials are of great interest in multiple applications due to their usefulness in energy conversion devices and their ability to modify structural and diffusive properties. Geometric tortuosity plays an important role in characterizing the complexity of a porous medium. The literature on several occasions has related it as a parameter dependent on porosity only. However, due to its direct relationship with the morphology of the medium, a deeper analysis is necessary. For this reason, in the present study, the analysis of the geometric tortuosity is proposed considering the porosity and the pore size distribution. Geometric tortuosity in artificially generated digital porous media is estimated using the A-star algorithm and the Pore Centroid method. By performing changes in the size of the medium and the distribution of the pore size, results are obtained that indicate that the geometric tortuosity does not only depend on the porosity. By maintaining the same porosity, the geometric tortuosity increases if the pore size is reduced. Similarly, these pore size effects are greater if the size of the medium is reduced. The A-star algorithm was found to be more suitable to characterize the majority of paths within the half-pore. On the other hand, to increase the size, the Pore Centroid method is the most appropriate. Finally, three types of correlations were generated relating tortuosity with porosity and pore size. All the correlations were determined with 95% of interval confidence.

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Analysis of Tortuosity in Compacts of Ternary Mixtures of Spherical Particles

Cited by 11 publications

References 70 publications

Porous Structure of Cylindrical Particle Compacts

Porous Structure of Cylindrical Particle Compacts

Insight to the Local Structure of Mixtures of Imidazolium-Based Ionic Liquids and Molecular Solvents from Molecular Dynamics Simulations and Voronoi Analysis

Evaluation of geometric tortuosity for 3D digitally generated porous media considering the pore size distribution and the A-star algorithm

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