Particle mesh Ewald Stokesian dynamics simulations for suspensions of non-spherical particles

Kumar, Amit; Higdon, J. J. L.

doi:10.1017/jfm.2011.18

Cited by 14 publications

(8 citation statements)

References 45 publications

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“…The solvent was modeled using a recently developed technique known as Fast Lubrication Dynamics (FLD). 32,33 For particles in contact, a Hertzian granular contact potential was used that includes normal and tangential contact and damping forces, as well as frictional yield. 34 Explicit integration of the equations of motion was carried out to simulate the evolution of particle positions.…”

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confidence: 99%

A Framework for Three-Dimensional Mesoscale Modeling of Anisotropic Swelling and Mechanical Deformation in Lithium-Ion Electrodes

Roberts

Brunini

Long

et al. 2014

J. Electrochem. Soc.

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Lithium-ion battery electrodes rely on a percolated network of solid particles and binder that must maintain a high electronic conductivity in order to function. Coupled mechanical and electrochemical simulations may be able to elucidate the mechanisms for capacity fade. We present a framework for coupled simulations of electrode mechanics that includes swelling, deformation, and stress generation driven by lithium intercalation. These simulations are performed at the mesoscale, which requires 3D reconstruction of the electrode microstructure from experimental imaging or particle size distributions. We present a novel approach for utilizing these complex reconstructions within a finite element code. A mechanical model that involves anisotropic swelling in response to lithium intercalation drives the deformation. Stresses arise from small-scale particle features and lithium concentration gradients. However, we demonstrate, for the first time, that the largest stresses arise from particle-to-particle contacts, making it important to accurately represent the electrode microstructure on the multi-particle scale. Including anisotropy in the swelling mechanics adds considerably more complexity to the stresses and can significantly enhance peak particle stresses. Shear forces arise at contacts due to the misorientation of the lattice structure. These simulations will be used to study mechanical degradation of the electrode structure through charge/discharge cycles. Capacity fade in lithium-ion batteries (LIB) is potentially influenced by a large number of mechanisms, 1 one of which is mechanical degradation of the electrode microstructure. Both electrodes experience mechanical deformation, and in this paper, we focus on the cathode of the lithium-cobalt-oxide (LiCoO 2 , or LCO) system.2 Cathodes are made up of a three-dimensional (3D), percolating, bicontinuous network consisting of solid, electroactive particles, a polymer binder, and electrolyte. The bicontinuous nature of this network is critical, as Li + ions must be able to transport from the anode, through the separator, to any particle in the cathode via the electrolyte. At the same time, electrons must be able to transport through the solid particle network to the current collector. Any particle that becomes physically isolated from, or poorly connected to, its network or from the electrolyte does not contribute to the electrochemical reactions, resulting in capacity loss.One way in which particles may become disconnected from their network is by the swelling, shrinking, and fracture mechanisms that may occur through many charge-discharge cycles.3-6 As lithium intercalates into the electrode particles, the crystal lattice spacing may change either isotropically or anisotropically. For LiCoO 2 cathodes in particular, the crystal lattice shrinks anisotropically upon lithium intercalation 7,8 As was measured by Reimers and Dahn, 7 and later in more detail by Amatucci et al., 8 the lattice shrinkage upon lithiation can be quite significant and is anisotropic in n...

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confidence: 99%

A Framework for Three-Dimensional Mesoscale Modeling of Anisotropic Swelling and Mechanical Deformation in Lithium-Ion Electrodes

Roberts

Brunini

Long

et al. 2014

J. Electrochem. Soc.

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“…Furthermore, this deviation can depend on the relative orientation of the particle (as seen when calculating the stress of the single sphere or the rigid chain in the Jeffery Orbits), and is found to be larger along the compression axis. As particles will tend to align in this direction (Foss & Brady 2000;Kumar 2010), the extent to which this discrepancy in the stress will affect the structure or dynamics in concentrated dispersions is a point which still needs to be considered. In addition, when two (or more) particles approach each other, we are not able to accurately reproduce the lubrication effects if the surface-to-surface distance is less than the grid spacing.…”

Section: Resultsmentioning

confidence: 99%

Rheological evaluation of colloidal dispersions using the smoothed profile method: formulation and applications

et al. 2016

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The smoothed profile method is extended to study the rheological behaviour of colloidal dispersions under shear flow by using the Lees-Edwards boundary conditions. We start with a reformulation of the smoothed profile method, a direct numerical simulation method for colloidal dispersions, so that it can be used with the Lees-Edwards boundary condition, under steady or oscillatory-shear flow. By this reformulation, all the resultant physical quantities, including local and total shear stresses, become available through direct calculation. Three simple rheological simulations are then performed for (1) a spherical particle, (2) a rigid bead chain and (3) a collision of two spherical particles under shear flow. Quantitative validity of these simulations is examined by comparing the viscosity with that obtained from theory and Stokesian dynamics calculations. Finally, we consider the shear-thinning behaviour of concentrated colloidal dispersions.

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“…The Stokesian Dynamics method accounts for the far-field interaction through multipole expansions and for the near-field interactions through pairwise interactions [10]. The FLD method further increases the efficiency by using fast approximate methods for the far-field interaction [11,12]. The broader idea of developing multiscale methods for long-range interactions by decomposing into farand near-fields and then using multipole expansions for the far-field has been studied theoretically and numerically in the context of bubbly fluids [24] and electromagnetic interactions [25][26][27].…”

Section: Stokesian Dynamicsmentioning

confidence: 99%

“…In [9], we studied the influence of the bubbles represented as hard no-slip spheres using the framework of Stokesian dynamics [10] in the more efficient fast lubrication dynamics (FLD) approximation [11][12][13]. This method enables us to track the location of all the suspended objects during the simulation, and thereby obtain insights into smaller-scale phenomena such as the detailed spatial distribution.…”

Section: Introductionmentioning

confidence: 99%

Surfactant stabilized bubbles flowing in a Newtonian fluid

Rosenbaum

Massoudi

Dayal

2019

Mathematics and Mechanics of Solids

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Bubbles suspended in a fluid cause the suspension to have different rheological properties than the base fluid. In general, the viscosity of the suspension increases as the volume fraction of the bubbles is increased. A current application, and motivation for this study, is in wellbore cements used for hydrocarbon extraction and carbon sequestration. In these settings, the gas bubbles are dispersed into the cement to reduce the density as well as improve the properties for specific conditions or wellbore issues. In this paper, we use Stokesian dynamics to numerically simulate the behavior of a large number of bubbles suspended in a Newtonian fluid. Going beyond prior work on simulating particles in suspension, we account for the nature of bubbles by allowing for slip on the bubble surface, the deflection on the bubble surface, and a bubble–bubble pairwise interaction that represents the surfactant physics; we do not account for bubble compressibility. We incorporate these interactions and simulate bubble suspensions of monodisperse size at several volume fractions. We find that the bubbles remain better dispersed compared with hard spherical particles that show a greater tendency to structure or cluster.

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Particle mesh Ewald Stokesian dynamics simulations for suspensions of non-spherical particles

Cited by 14 publications

References 45 publications

A Framework for Three-Dimensional Mesoscale Modeling of Anisotropic Swelling and Mechanical Deformation in Lithium-Ion Electrodes

A Framework for Three-Dimensional Mesoscale Modeling of Anisotropic Swelling and Mechanical Deformation in Lithium-Ion Electrodes

Rheological evaluation of colloidal dispersions using the smoothed profile method: formulation and applications

Surfactant stabilized bubbles flowing in a Newtonian fluid

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