Modeling of morphogenesis of polyolefin particles: Catalyst fragmentation

The growth of polyolefin particles in heterogeneous catalyzed polymerization reactors is simulated often by reaction-transport models that introduce certain ad hoc effective spatial scales to the description of particle morphology and transport processes inside the particles. Because predictive capabilities of such models with respect to particle morphogenesis are limited, a multiscale model of a growing particle is developed. Maximum relevant information can be systematically extracted from particle microscopy images using the method of reconstructed porous media. The spatially 3-D replicas of the particle pore space allow to calculate the effective transport and mechanical properties. Two new modeling techniques approximate catalyst particle fragmentation: Delaunay triangulation generalized into a 3-D space with non-Euclidean metrics and disconnection of the skeleton representation of the solid phase. Predictive mesoscopic modeling of particle morphogenesis is also discussed.