University of Twente Student Theses


An efficient simulation of crosslinked RAFT copolymerization

Dijk, P.A.H. van (2018) An efficient simulation of crosslinked RAFT copolymerization.

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Abstract:Crosslinked RAFT copolymerization is relatively new and as such many resource and time consuming experiments are needed to further develop this technique. The aim of this project was the simulation of this polymerization process in order to make predictions about the effects of monomer concentration, crosslinker/monomer ratio and RAFT agent/monomers ratio on the size, weight distribution and crosslink density of the polymers. A Kinetic Monte Carlo simulation was created that tracks reactivities of molecules, rather than reaction rates. This was done to overcome scaling problems, as the number of possible reactions scales almost quadratically with the number of different molecules. These reactivities were efficiently tracked using Binary Indexed Trees . Predicted increases in weight differences and polymer size for increases in monomer concentration, decreases in RAFT agent/monomer ratio and increases in crosslinker/monomer ratio are in good correspondence to lab data. Additionally, higher crosslink density was predicted for higher crosslinker/monomer ratios. Techniques used in the simulation algorithm are not limited to crosslinked RAFT copolymerization and can also be applied to speed up other simulations of (networked) polymerization. Overall, the created simulation can efficiently predict a wide range of polymer properties and can be used to support or even replace lab experiments.
Item Type:Essay (Master)
Faculty:EEMCS: Electrical Engineering, Mathematics and Computer Science
Subject:54 computer science
Programme:Computer Science MSc (60300)
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