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

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

Salt Lake City

Congreso; 2015 AIChE Annual Meeting; 2015

American Institute of Chemical Engineers

In this work, a kinetic Monte Carlo modelof a RAFT process was developed and implemented in Julia, a modern programminglanguage designed to achieve high-performance in numerical and scientificcomputing. This model includes the three main RAFT theories under activediscussion: SF, IRT and IRTO. After performing a careful optimization of thecode for each theory, it was possible to simulate a generalized RAFT reactionscheme in short computing times. This code was benchmarked against otherlanguages (MATLAB and Python), showing that Julia presents clear advantages forthis particular case. The model offers an efficient method for predicting theaverage properties and the full molecular weight distribution (FMWD) of thepolymer species, including the bivariate MWD of the intermediate two-armadduct. Since the number of molecules considered plays an important role in theMonte Carlo simulation, its influence on the results was thoroughly analyzed.The proposed model can also be employed to obtain additional detailedinformation regarding the polymer microstructure at any reaction time.