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Biospecific Properties of Random Copolymers, 1
Author(s) -
Bouzou Bérengère,
Pflüger Fernando
Publication year - 2003
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.200390021
Subject(s) - copolymer , monte carlo method , monomer , statistical physics , simple (philosophy) , schema (genetic algorithms) , macromolecule , kinetic monte carlo , computer science , chemistry , materials science , biological system , physics , mathematics , polymer , organic chemistry , information retrieval , philosophy , statistics , biochemistry , epistemology , biology
The kinetic study of copolymer synthesis is important to understand how a material is built and how it can get some particular properties. The radical copolymerization of one, two or more monomers can be simulated with classical analytic models, but can also be simulated by a Monte Carlo model that allows a bigger flexibility and is a lot easier to compute and use. We have shown that this Monte Carlo simulation gives the same results of the kinetic study of the terpolymerization as the analytic model, and it can create easily a bank of virtual copolymers for all the compositions needed to analyze the structure of the macromolecular chains in terms of sequences of monomers occurring as a function of the global composition. The search for the sequences is very simple to compute as it consists in a simple reading of the virtual chains previously simulated. This result can thus be applied to make appear a simple correlation between the distribution of functional groups and some specific observed biological activities of biospecific copolymers.Simplified schema of the numerical virtual terpolymerization.