Modeling n-Butyl Acrylate Polymerization using Complementary Modeling Techniques

Abstract

The modeling of the radical polymerization of n-butyl acrylate (nBA) was investigated by a deterministic approach in Predici and a stochastic model with Monte Carlo (mcPolymer). The same kinetic network and coefficients were used, but chain-length-dependent termination, the β-scission, and the macromonomer formation and incorporation had to be implemented differently. Thereby, the modeling approaches gave consistent results, and the benchmark of the two modeling approaches was successful. Moreover, the strong effect of temperature on polymeric microstructure, such as branching densities and macromonomer formation, was investigated with both models.