Improving Computational Cost of Monte Carlo Models in Raft Polymerization Processes

PINTOS, ESTEBAN; SARMORIA, CLAUDIA; BRANDOLIN, ADRIANA; ASTEASUAIN, MARIANO

San Francisco

Congreso; 2016 AIChE Annual Meeting; 2016

AIChE

Three implementations of the Monte Carlo method for the simulation of differentmechanisms of the Reversible Addition-Fragmentation Transfer (RAFT) polymerization arepresented. One of the most important steps from the point of view of computational performance ofthese algorithms is the reaction selection step. The different implementations presented in this workaim to increase the understanding of this reaction selection step and provide simulations with bettercomputational performance and efficiency. In particular, our implementation proposes a modificationof the Optimized Direct Method (Cao, Y.; Li, H.; Petzold, L. J. Chem. Phys. 2004, 121 (9), 4059) inorder to achieve a better performance for reaction systems where the most frequent reaction does notremain constant through the whole reaction time, like it happens in RAFT polymerization systems.