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Micellar polymerization: Computer simulations by dissipative particle dynamics
Author(s) -
Shupanov Ruslan,
Chertovich Alexander,
Kos Pavel
Publication year - 2018
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25194
Subject(s) - dissipative particle dynamics , dissipative system , polymerization , monte carlo method , statistical physics , molecular dynamics , computer science , process (computing) , polymer , particle (ecology) , materials science , chemistry , physics , computational chemistry , thermodynamics , mathematics , statistics , oceanography , composite material , operating system , geology
Nowadays, micellar polymerization is widely used in different fields of industry and research, including modern living polymerization technique. However, this process has many variables and there is no comprehensive model to describe all features. This research presents simulation methodology which describes key properties of such reactions to take a guide through a variety of their modifications. Dissipative particle dynamics is used in addition to Monte Carlo scheme to simulate initiation, propagation, and termination events. Influence of initiation probability and different termination processes on final conversion and molecular‐weight distribution are presented. We demonstrate that prolonged initiation leads to increasing in polymer average molecular weight, and surface termination events play major role in conversion limitation, in comparison with recombination. © 2018 Wiley Periodicals, Inc.