Comparison of Different Dynamic Monte Carlo Methods for the Simulation of Olefin Polymerization

In this work, Monte Carlo methods were used to simulate olefin polymerization with coordination catalysts: the Direct method (DM), the First Reaction method (FRM), the Next Reaction method (NRM), and the t-Leaping method. The first three methods are exact stochastic simulation algorithms (SSA), while the t-Leaping is an approximate method with faster computation times. It is shown that all four methods predict similar polymer microstructures, but require significantly different computation times. The t-Leaping method is the fastest, being recommended when complex polymerization mechanisms are being investigated. The NRM, because of its intelligent data storage and handling approach, is the best among the SSA.