Highlight on the Mathematical Modeling of Controlled Free Radical Polymerization

Abstract

Over the last quarter century, controlled free radical polymerization (CFRP) has received great attention by the researchers of polymer science and engineering. In addition to the experimental studies, many publications in the literature dealt with the modeling of CFRP processes. A review of acknowledged and well-received researches on mathematical modeling in the area of CFRP is presented in this work. Three main categories of CFRP (namely, ATRP, RAFT, and NMP) are taken into consideration in the review. The different techniques used in modeling CFRP processes are also enumerated with more emphasis on Monte Carlo simulation and the method of moments. The review provides a better understanding of the processes and the recent efforts to model CFRP.

Deterministic Approaches for Simulation of Nitroxide-Mediated Radical Polymerization

“…Deterministic methods have a long history in polymer reaction engineering [42]. In particular, there are articles that review deterministic approaches used in mathematical models of the different variants of CRP [12,[43][44][45]. The present review deepens on deterministic methods employed in mathematical models of NMP.…”

The Role of Nitroxide Degradation on the Efficiency of the Controller in Nitroxide-Mediated Radical Polymerization (NMP) of Styrene

“…The mathematical modeling of polymerization kinetics and molar mass development for structurally linear and nonlinear polymers produced by NMP has been addressed using deterministic and stochastic approaches. − The modeling techniques or tools used in these studies include the method of moments (MM), − the reduced stiffness by quasi-steady-state approximation (RSQSSA), the Predici software, − and Monte Carlo methods. , …”

Modeling of RAFT Polymerization Processes Using an Efficient Monte Carlo Algorithm in Julia

“…Several authors have addressed the modeling and simulation of CRP systems using deterministic techniques. There are thorough reviews that focus on the different mathematical modeling approaches for the different types of CRP. − Among the different articles on RAFT polymerization, it is important to highlight the work by Barner-Kowollik et al, , who have modeled and studied RAFT polymerizations using the PREDICI commercial software for different chain transfer agents and proposed the SF theory as a mechanism. Konkolewicz et al ,, also modeled the complete molecular weight distribution (MWD) in RAFT polymerization processes using the IRTO theory.…”