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A New Simulation Algorithm with Revised “Association Criteria” for Studying the Association of Heteroarm Star Copolymers
Author(s) -
Havránková Jitka,
Limpouchová Zuzana,
Procházka Karel
Publication year - 2005
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.200500040
Subject(s) - copolymer , algorithm , associative property , monte carlo method , star (game theory) , association (psychology) , computer science , monte carlo algorithm , lattice (music) , statistical physics , materials science , mathematics , physics , statistics , polymer , astrophysics , philosophy , epistemology , acoustics , pure mathematics , composite material
Abstract Summary: A new computational algorithm for dynamic lattice Monte Carlo simulations of the associative behavior of heteroarm copolymers in selective solvents was developed and optimized for efficient and relatively fast simulation studies. The algorithm is based on the Siepmann and Frenkel variant of the bias self‐avoiding walk procedure. Simultaneously, a new criterion for recognition of an associate was proposed. The first results on the micellization of heteroarm star copolymers are presented.