Macromolecular Reaction Engineering

This mechanism for the acid-catalyzed condensation polymerization of 1,3-propanediol to form poly(trimethylene ether glycol) is used to derive population balances for chain distributions. Upon coupling mass transfer to the kinetics, the fully predictive reaction model with a single set of parameters shows excellent agreement with the experimental data over a wide range of conditions.

In a free-radical copolymerization the reactivity of each monomer pair is characterized by suitable reactivity ratios. To support the experimental activity monomer and radical reactivity ratios are calculated through an approach based on quantum chemistry. A collection of totally computational reactivity ratios for a variety of copolymer is showed proving the potentiality of the proposed tool.