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 ( AIChE )

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