The lattice-Boltzmann (LB) method is applied to complex, moving geometries in which computational cells are partially filled with fluid. The LB algorithm is modified to include a term that depends on the percentage of the cell saturated with fluid. The method is useful for modeling suspended obstacles that do not conform to the grid. Another application is to simulations of flow through reconstructed media that are not easily segmented into solid and liquid regions. A detailed comparison is made with FIDAP simulation results for the flow about a periodic line of cylinders in a channel at a non-zero Reynolds number. Two cases are examined. In the first simulation, the cylinders are given a constant velocity along the axis of the channel, and the steady solution is acquired. The transient behavior of the system is then studied by giving the cylinders an oscillatory velocity. For both steady and oscillatory flows, the method provides excellent agreement with FIDAP simulation results, even at locations close to the surface of a cylinder. In contrast to step-like solutions produced using the "bounce-back" condition, the proposed condition gives close agreement with the smooth FIDAP predictions. Computed drag forces with the proposed condition exhibit apparent quadratic convergence with grid refinement rather than the linear convergence exhibited by other LB boundary conditions.

A hydrodynamic boundary condition is developed to replace the heuristic bounce-back boundary condition used in the majority of lattice Boltzmann simulations. This boundary condition is applied to the two-dimensional, steady flow of an incompressible fluid between two parallel plates. Poiseuille flow with stationary plates, and a constant pressure gradient is simulated to machine accuracy over the full range of relaxation times and pressure gradients. A second problem involves a moving upper plate and the injection of fluid normal to the plates. The bounce-back boundary condition is shown to be an inferior approach for simulating stationary walls, because it actually mimics boundaries that move with a speed that depends on the relaxation time. When using accurate hydrodynamic boundary conditions, the lattice Boltzmann method is shown to exhibit second-order accuracy.

Typical lithium-ion battery electrodes are porous composites comprised of active material, conductive additives, and polymeric binder, with liquid electrolyte filling the pores. The mesoscale morphology of these constituent phases has a significant impact on both electrochemical reactions and transport across the electrode, which can ultimately limit macroscale battery performance. We reconstruct published X-ray computed tomography (XCT) data from a NMC333 cathode to study mesoscale electrode behavior on an as-manufactured electrode geometry. We present and compare two distinct models that computationally generate a composite binder domain (CBD) phase that represents both the polymeric binder and conductive additives. We compare the effect of the resulting CBD morphologies on electrochemically active area, pore phase tortuosity, and effective electrical conductivity. Both dense and nanoporous CBD are considered, and we observe that acknowledging CBD nanoporosity significantly increases effective electrical conductivity by up to an order of magnitude. Properties are compared to published measurements as well as to approximate values often used in homogenized battery-scale models. All reconstructions exhibit less than 20% of the standard electrochemically active area approximation. Order of magnitude discrepancies are observed between two popular transport simulation numerical schemes (finite element method and finite volume method), highlighting the importance of careful numerical verification.

SUMMARYSimplified models that are based on macroscopic force balances and droplet-geometry approximations are presented for predicting the onset of instability leading to removal of water droplets at the gas diffusion layer (GDL)/gas flow channel (GFC) interface. Visualization experiments are carried out to observe the formation, growth, and removal or instability of the water droplets at the GDL/GFC interface of a simulated polymer electrolyte fuel cell cathode. Droplet-instability diagrams or 'windows' computed by the simplified models are compared with those measured experimentally, and good agreement is obtained. Two-dimensional flow simulations employing the finite element method coupled with an arbitrary Lagrangian-Eulerian formulation for determining the liquid/gas interface position are also performed to assess the simplified cylindrical-droplet model. Necessary conditions for preventing fully grown droplets from lodging in the flow channel are derived using the simplified models. It is found that droplet removal can be enhanced by increasing flow channel length or mean gas flow velocity, decreasing channel height or contact angle hysteresis, or making the GDL/GFC interface more hydrophobic.

Lithium-ion battery electrodes are composed of active material particles, binder, and conductive additives that form an electrolytefilled porous particle composite. The mesoscale (particle-scale) interplay of electrochemistry, mechanical deformation, and transport through this tortuous multi-component network dictates the performance of a battery at the cell-level. Effective electrode properties connect mesoscale phenomena with computationally feasible battery-scale simulations. We utilize published tomography data to reconstruct a large subsection (1000+ particles) of an NMC333 cathode into a computational mesh and extract electrode-scale effective properties from finite element continuum-scale simulations. We present a novel method to preferentially place a composite binder phase throughout the mesostructure, a necessary approach due difficulty distinguishing between non-active phases in tomographic data. We compare stress generation and effective thermal, electrical, and ionic conductivities across several binder placement approaches. Isotropic lithiation-dependent mechanical swelling of the NMC particles and the consideration of strain-dependent composite binder conductivity significantly impact the resulting effective property trends and stresses generated. Our results suggest that composite binder location significantly affects mesoscale behavior, indicating that a binder coating on active particles is not sufficient and that more accurate approaches should be used when calculating effective properties that will inform battery-scale models in this inherently multi-scale battery simulation challenge.