Kinetic Monte Carlo Simulations as a Tool for Unraveling the Impact of Solvent and Temperature on Polymer Topology for Self‐Initiated Butyl Acrylate Radical Polymerizations at High Temperatures

High-temperature butyl acrylate polymerizations in bulk and solution are investigated experimentally by kinetic Monte Carlo (kMC) simulations. The experimental data comprise conversion-time data, molar mass distributions, branching levels per polymer chain derived from size-exclusion chromatography with a multiangle laser light scattering detector. A kMC model is established, which allows for the description of impact solvent temperature on distribution as well type content macromonomers. Within study coefficients transfer to thermal self-initiation monomer determined according Metropolis Hastings algorithm. simulations provide information, otherwise not accessible, e.g., number branch points molecule function or various macromonomer species. Moreover, ratios mid-chain chain-end radicals at hand temperatures up 160°C, important interpretation via simulation-derived topology masses. This article protected copyright. All rights reserved