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  Linear interfacial polymerization: Theory and simulations with dissipative particle dynamics

Berezkin, A. V., & Kudryavtsev, Y. V. (2014). Linear interfacial polymerization: Theory and simulations with dissipative particle dynamics. The Journal of Chemical Physics, 141(19): 194906. doi:10.1063/1.4901727.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0026-C9D4-8 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0026-C9D7-2
Genre: Journal Article

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 Creators:
Berezkin, Anatoly Viktorovich1, Author              
Kudryavtsev, Yaroslav V.2, 3, Author              
Affiliations:
1Atomistic Modelling, Interface Chemistry and Surface Engineering, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863350              
2Topchiev Institute of Petrochemical Synthesis, Russian Academy of Sciences, Leninsky prosp. 29, Moscow, Russia, ou_persistent22              
3Technische Universität München, James-Franck-Str. 1, Garching, Germany, ou_persistent22              

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Free keywords: Degree of polymerization; Dissipative particle dynamics; Dissipative particle dynamics simulation; Interfacial polymerization; Membrane preparation; Polymer characteristics; Reactive extrusions; Step-growth polymerizations
 Abstract: Step-growth alternating interfacial polymerization between two miscible or immiscible monomer melts is investigated theoretically and by dissipative particle dynamics simulations. In both cases the kinetics for an initially bilayer system passes from the reaction to diffusion control. The polymer composed of immiscible monomers precipitates at the interface forming a film of nearly uniform density. It is demonstrated that the reaction proceeds in a narrow zone, which expands much slower than the whole film, so that newly formed polymer is extruded from the reaction zone. This concept of ldquoreactive extrusionrdquo is used to analytically predict the degree of polymerization and distribution of all components (monomers, polymer, and end groups) within the film in close agreement with the simulations. Increasing the comonomer incompatibility leads to thinner and more uniform films with the higher average degree of polymerization. The final product is considerably more polydisperse than expected for the homogeneous step-growth polymerization. The results extend the previous theoretical reports on interfacial polymerization and provide new insights into the internal film structure and polymer characteristics, which are important for membrane preparation, microencapsulation, and 3D printing technologies. A systematic way of mapping the simulation data onto laboratory scales is discussed.

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Language(s): eng - English
 Dates: 2014-11-21
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Identifiers: ISI: 14755399
DOI: 10.1063/1.4901727
 Degree: -

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Title: The Journal of Chemical Physics
  Abbreviation : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: 17 Volume / Issue: 141 (19) Sequence Number: 194906 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226