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

Summary 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 τ‐Leaping method. The first three methods are exact stochastic simulation algorithms (SS...

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Bibliographic Details
Published in:Macromolecular symposia. 2016-02, Vol.360 (1), p.160-178
Main Authors: Brandão, Amanda L. T., Soares, Joao B. P., Pinto, Jose C., Alberton, Andre L.
Format: Article
Language:English
Subjects:
Approximation
Computation
Computer simulation
Data storage
Methods
Microstructure
Monte Carlo methods
Monte Carlo simulation
Olefins
polymer reaction engineering
Polymerization
polymerization modeling and simulation
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Summary:Summary 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 τ‐Leaping method. The first three methods are exact stochastic simulation algorithms (SSA), while the τ‐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 τ‐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.
ISSN:1022-1360
1521-3900
DOI:10.1002/masy.201500111