Micellar polymerization: Computer simulations by dissipative particle dynamics

Авторы: Shupanov Ruslan, Chertovich Alexander, Kos Pavel
Журнал: Journal of Computational Chemistry
Год издания: 2018
Издательство: John Wiley & Sons Inc.
Местоположение издательства: United States
DOI: 10.1002/jcc.25194
Аннотация: 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.
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