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Implementation of a Modified Morton‐Firth Algorithm for the Simulation of Polymerization Processes
Author(s) -
Sosnowski Stanislaw
Publication year - 2010
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.201000038
Subject(s) - firth , polymerization , algorithm , computer science , computer simulation , simplicity , mathematical optimization , materials science , mathematics , simulation , polymer , physics , geology , quantum mechanics , oceanography , composite material
The first implementation of the Morton‐Firth algorithm for the simulation of living/controlled polymerization processes is presented. Modifications were introduced to the native algorithm, improving its simplicity. The validity of the new algorithm was confirmed by comparison of results with analytical solutions or numerical integrations of appropriate differential equations. The kinetics of polymerization, molecular weights, and molecular weight distributions were precisely reproduced. The efficiency of the proposed algorithm is close to the stochastic simulation algorithm developed by Gillespie.