Efficient Kinetic Monte Carlo Modeling of RAFT Polymerization using Julia

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

Santa Fe

Congreso; XI Simposio Argentino de Polímeros (SAP 2015); 2015

Comité Organizador SAP 2015

In this work, a kineticMonte Carlo model of a RAFT process was developed and implemented in Julia, amodern programming language designed to achieve high-performance in numericaland scientific computing. After performing a careful optimization of the code,it was possible to simulate a generalized RAFT reaction scheme in short computingtimes. This code was benchmarked against other languages (MATLAB and Python),showing that Julia presents clear advantages for this particular case. Themodel offers an efficient and facile method for predicting the averageproperties and the full molecular weight distribution (MWD) of the polymerspecies, including the bivariate MWD of the intermediate two-arm adduct. Sincethe number of particles considered for the Monte Carlo simulation plays animportant role, its influence on the results was thoroughly analyzed. Theproposed model can also be employed to obtain additional information regardingthe polymer microstructure at any reaction time