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Materials 2016, 9(5), 379; doi:10.3390/ma9050379

Molecular Dynamics Study of Self-Assembly of Aqueous Solutions of Poly[9,9-bis(4-Sulfonylbutoxyphenylphenyl) Fluorene-2,7-diyl-2,2’-Bithiophene] (PBS-PF2T) in the Presence of Pentaethylene Glycol Monododecyl Ether (C12E5)

Centro de Química de Coimbra, Chemistry Department, University of Coimbra, Coimbra 3004-535, Portugal
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Author to whom correspondence should be addressed.
Academic Editor: Jordi Faraudo
Received: 31 January 2016 / Revised: 9 May 2016 / Accepted: 10 May 2016 / Published: 18 May 2016
(This article belongs to the Special Issue Surface Forces and Thin Liquid Films)
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Abstract

Results are presented using molecular dynamics (MD) of the self-assembly of the conjugated polyelectrolyte poly[9,9-bis(4-sulfonylbutoxyphenylphenyl) fluorene-2,7-diyl-2,2’-bithiophene] (PBS-PF2T) with 680 mM pentaethylene glycol monododecyl ether (C12E5) in water. Simulations are used to examine the interaction between PBS-PF2T and C12E5 and suggest a break-up of PBS-PF2T aggregates in solution. These systems are dominated by the formation of cylindrical phases at temperatures between 0 °C and 20 °C and also between 45 °C and 90 °C. More diffuse phases are seen to occur between 20 °C and 45 °C and also above 90 °C. Simulations are related to previous computational and experimental studies on PBS-PF2T aggregation in the presence of tetraethylene glycol monododecyl ether (C12E4) in bulk and thin films. View Full-Text
Keywords: molecular dynamics simulation; conjugated polyelectrolytes; nonionic surfactant; phase formation; temperature dependence molecular dynamics simulation; conjugated polyelectrolytes; nonionic surfactant; phase formation; temperature dependence
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Stewart, B.; Burrows, H.D. Molecular Dynamics Study of Self-Assembly of Aqueous Solutions of Poly[9,9-bis(4-Sulfonylbutoxyphenylphenyl) Fluorene-2,7-diyl-2,2’-Bithiophene] (PBS-PF2T) in the Presence of Pentaethylene Glycol Monododecyl Ether (C12E5). Materials 2016, 9, 379.

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