Simulación de reacciones de polimerización RAFT mediante el modelo cinético de Monte Carlo en Julia

PINTOS ESTEBAN; ASTEASUAIN MARIANO; SARMORIA CLAUDIA; BRANDOLIN ADRIANA

Misiones

Conferencia; SciPy Latin America 2015; 2015

Universidad Gastón Dachary

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. 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.