Sequence modeling of RAFT polymerizations with the method of moments.

摘要

Attempts to model the sequence structure of copolymers consisted of probabilistic functions that were incomplete and inaccurate. A novel technique to track sequence parameters is developed that determines not only copolymer composition, but sequence distribution as well. RAFT polymerizations are simulated with two independent and concurrent models to track MWD, conversion, copolymer composition, and sequence characteristics. Batch polymerizations are simulated with varying reactor conditions as a proof-of-concept to illustrate the power of the sequence model to track the composition of the polymer. Series of CSTR and PFR reactors with varying reactor conditions are then presented as applications to iteratively fine-tune copolymers with predetermined sequence and compositional structure.