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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 (C 12 E₅)

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 (C 12 E₅)

Beverly Stewart, Hugh Douglas Burrows

Materials (Basel). 2016 May 18;9(5):379.

PMID: 28773506

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.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP4792158	Pentaethylene glycol		4792-15-8	Price

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