Efficient kinetic Monte Carlo Modeling of RAFT Polymerization using Julia

PINTOS ESTEBAN; SARMORIA CLAUDIA; BRANDOLIN ADRIANA; ASTEASUAIN MARIANO

Santa Fe

Simposio; XI Simposio Argentino de Polímeros SAP 2015; 2015

Instituto de Desarrollo Tecnológico para la Industria Química

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. After performing a careful optimization of the code, it was possible to simulate a generalized RAFT reaction scheme in short computing times. This code was benchmarked against other languages (MATLAB and Python), showing that Julia presents clear advantages for this particular case. The model offers an efficient and facile method for predicting the average properties and the full molecular weight distribution (MWD) of the polymer species, including the bivariate MWD of the intermediate two-arm adduct. Since the number of particles considered for the Monte Carlo simulation plays an important role, its influence on the results was thoroughly analyzed. The proposed model can also be employed to obtain additional information regarding the polymer microstructure at any reaction time.