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)

• Main Authors: Beverly Stewart, Hugh Douglas Burrows
• Format: Article
• Language: English
• Published: MDPI AG 2016-05-01
• Series: Materials
• Subjects: molecular dynamics simulation; conjugated polyelectrolytes; nonionic surfactant; phase formation; temperature dependence
• Online Access: http://www.mdpi.com/1996-1944/9/5/379
• ISSN: 1996-1944

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.