(374a) Simulation Tools for Nanoparticle-Based Composite Processing and Property Prediction

We present a set of tools for the modeling of various aspects of solution-based nanomanufacturing processes. First, we discuss several discrete element modeling (DEM) techniques for the simulation of nanoparticle/colloidal suspensions, including efficient algorithms for the inclusion of hydrodynamic interactions, capillary forces, long-range colloidal interparticle forces, granular contact forces, solvent evaporation and highly aspherical particles. We apply these techniques to the simulation of a battery electrode manufacturing process, and show that the predicted microstructures provide relevant insights for the processing parameters. In the second half of the talk, we discuss methods for the prediction of the bulk properties of disordered, particle-based composites. We present several approaches that rely on a finite element model (FEM) representation of a sample of the material, which can be extracted from a DEM simulation or taken from a tomographic image of the real composite. Overall, this work presents an extensive, multiscale simulation toolset for connecting particle-based nanomanufacturing processing conditions to resulting microstructures and ultimately to material properties.