Publications

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The packing and flow of aspherical frictional particles are studied using discrete element simulations. Particles are superballs with shape |x|s+|y|s+|z|s=1 that varies from sphere (s=2) to cube (s=), constructed with an overlapping-sphere model. Both packing fraction, φ, and coordination number, z, decrease monotonically with microscopic friction μ, for all shapes. However, this decrease is more dramatic for larger s due to a reduction in the fraction of face-face contacts with increasing friction. For flowing grains, the dynamic friction μ - the ratio of shear to normal stresses - depends on shape, microscopic friction, and inertial number I. For all shapes, μ grows from its quasistatic value μ0 as (μ-μ0)=dIα, with different universal behavior for frictional and frictionless shapes. For frictionless shapes the exponent α≈0.5 and prefactor d≈5μ0 while for frictional shapes α≈1 and d varies only slightly. The results highlight that the flow exponents are universal and are consistent for all the shapes simulated here.

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The leading cause for safety vent rupture in alkaline batteries is the intrinsic instability of Zn in the highly alkaline reacting environment. Zn and aqueous KOH react in a parasitic process to generate hydrogen gas, which can rupture the seal and vent the hydrogen along with small amounts of electrolyte, and thus, damage consumer devices. Abusive conditions, particularly deep discharge, are known to accelerate this “gassing” phenomena. In order to understand the fundamental drivers and mechanisms for such gassing behavior, the results from multiphysics modeling, ex-situ microscopy and operando measurements of cell potential, pressure and visualization have been combined. Operando measurements were enabled by the development a new research platform that enables a cross-sectional view of a cylindrical Zn-MnO2 primary alkaline battery throughout its discharge and recovery. A second version of this cell can actively measure the in-cell pressure during the discharge. It is shown that steep concentration gradients emerge during the cell discharge through a redox electrolyte mechanism, leading to the formation of high surface area Zn deposits that experience rapid corrosion when the cell rests to its open circuit voltage. Such corrosion is paired with the release of hydrogen and high cell pressure – eventually leading to cell rupture.

We generate a wide range of models of proppant-packed fractures using discrete element simulations, and measure fracture conductivity using finite element flow simulations. This allows for a controlled computational study of proppant structure and its relationship to fracture conductivity and stress in the proppant pack. For homogeneous multi-layered packings, we observe the expected increase in fracture conductivity with increasing fracture aperture, while the stress on the proppant pack remains nearly constant. This is consistent with the expected behavior in conventional proppant-packed fractures, but the present work offers a novel quantitative analysis with an explicit geometric representation of the proppant particles. In single-layered packings (i.e. proppant monolayers), there is a drastic increase in fracture conductivity as the proppant volume fraction decreases and open flow channels form. However, this also corresponds to a sharp increase in the mechanical stress on the proppant pack, as measured by the maximum normal stress relative to the side crushing strength of typical proppant particles. We also generate a variety of computational geometries that resemble highly heterogeneous proppant packings hypothesized to form during channel fracturing. In some cases, these heterogeneous packings show drastic improvements in conductivity with only moderate increase in the stress on the proppant particles, suggesting that in certain applications these structures are indeed optimal. We also compare our computer-generated structures to micro computed tomography imaging of a manually fractured laboratory-scale shale specimen, and find reasonable agreement in the geometric characteristics.