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Title: | 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) | Authors: | Stewart, Beverly Burrows, Hugh Douglas |
Keywords: | molecular dynamics simulation; conjugated polyelectrolytes; nonionic surfactant; phase formation; temperature dependence | Issue Date: | 18-May-2016 | Publisher: | MDPI | Project: | UID/QUI/UI0313/2013 SFRH/BPD/82396/2011 |
Serial title, monograph or event: | Materials | Volume: | 9 | Issue: | 5 | 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. | URI: | https://hdl.handle.net/10316/108700 | ISSN: | 1996-1944 | DOI: | 10.3390/ma9050379 | Rights: | openAccess |
Appears in Collections: | FCTUC Química - Artigos em Revistas Internacionais I&D CQC - Artigos em Revistas Internacionais |
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