Dynamic Monte Carlo Simulation of Graft Copolymers Made with ATRP and Metallocene Catalysts

Abstract

The synthesis of polyolefin graft copolymers made with coordination polymerization was studied by dynamic Monte Carlo simulation. Narrow molecular weight distribution macromonomers, containing terminal vinyl groups made with atom-transfer radical polymerization (ATRP), were incorporated randomly into the polyolefin backbone. In addition to average molecular weights and polydispersity index, the model predicts the complete molecular weight distribution (MWD) and branching density of the graft copolymer. The effect of the concentration of macromonomers on the grafting efficiency was also studied.

Dynamic Monte Carlo Simulation of ATRP in a Batch Reactor

“…Several publications show the use of Monte Carlo models for different polymerization processes 25–27. Recently, Monte Carlo simulation has also been used to study ATRP with mono‐ and bi‐functional initiators 28–30…”

When Polymer Reaction Engineers Play Dice: Applications of Monte Carlo Models in PRE

“…Soares et al developed a dynamic MC model to study the synthesis of polyolefin graft copolymers produced through ATRP and coordination polymerization. Macromonomers were generated by ATRP in a first step, and then copolymerized with ethylene using a coordination catalyst in a semi‐batch reactor.…”

“…Effect of ex situ macromonomer concentration on the CLD of polymer made after 10 min of polymerization. Reproduced with permission from ref . Copyright 2006, John Wiley & Sons.…”

Highlight on the Mathematical Modeling of Controlled Free Radical Polymerization

“…Al-Harthi et al modeled an interesting concept of using graft copolymers made with ATRP and metallocene catalysts [70]. Monte Carlo simulation has been used to explain the microstructure of polymers prepared with a mixture of ATRP and coordination polymerization.…”