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

PINTOS ESTEBAN; SARMORIA CLAUDIA; BRANDOLIN ADRIANA; ASTEASUAIN MARIANO

INDUSTRIAL & ENGINEERING CHEMICAL RESEARCH

AMER CHEMICAL SOC

Lugar: Washington; Año: 2016 vol. 55 p. 8534 - 8547

0888-5885

A kinetic Carlo of a reversible addition?fragmentation chain transfer () process is presented. The algorithm has been developed and implemented in Julia for the three main theories under current discussion (slow fragmentation, intermediate radical termination, and intermediate radical termination with oligomers). Julia is a modern programming language designed to achieve high performance in numerical and scientific computing. Thanks to a careful of the code, it is possible to simulate a reaction scheme in short computing times for any of the three theories. The code is benchmarked against other programming languages (MATLAB, Python, FORTRAN, and C), showing that Julia presents advantages for this particular system. The offers an efficient method for predicting average properties and molecular distributions of the polymer species, including the bivariate molecular of the intermediate two-arm adduct. The proposed can also be employed to obtain additional detailed information regarding the polymer microstructure at any reaction time.