A Methodology for Estimating Kinetic Parameters and Reactivity Ratios of Multi-site Type Catalysts Using Polymerization, Fractionation, and Spectroscopic Techniques

This work describes a polymer reaction engineering framework for understanding how catalyst kinetic parameters affect the microstructure of polyolefins made with single- or multi-site catalysts. Moreover, a methodology for deconvolution and kinetic parameters estimation is presented to estimate the reactivity ratios of multi-site catalysts based on the combination of polymerization, fractionation, and spectroscopic techniques, namely, gel permeation chromatography-IR and carbon-13 nuclear magnetic resonance spectroscopy. The methodology capabilities are then demonstrated and validated using a case study simulated via a Monte Carlo model including random noise in order to better represent experimental result uncertainties. The methodology can reverse engineer experimental results and estimate all relevant reaction performance parameters.