Unknown

Dataset Information

0

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).

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.

SUBMITTER: Stewart B 

PROVIDER: S-EPMC5503020 | biostudies-literature | 2016 May

REPOSITORIES: biostudies-literature

Json Xml
altmetric image

Publications

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<sub>12</sub>E₅).

Stewart Beverly B   Burrows Hugh Douglas HD  

Materials (Basel, Switzerland) 20160518 5

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 (C<sub>12</sub>E₅) in water. Simulations are used to examine the interaction between PBS-PF2T and C<sub>12</sub>E₅ and suggest a break-up of PBS-PF2T aggregates in solution. These systems are dominated by the formation of cylindrical phases at temperat  ...[more]

Similar Datasets

Unknown 2,7-Dibromo-9,9-dimethyl-9H-fluorene.
| S-EPMC2979143 | biostudies-literature
Unknown 2,2'-(9,9-Dioctyl-9H-fluorene-2,7-di-yl)bis-(4,4,5,5-tetra-methyl-1,3,2-dioxaborolane).
| S-EPMC3239080 | biostudies-literature
Unknown 2,2'-Bi(9,9-di-ethyl-fluorene).
| S-EPMC3998337 | biostudies-literature
Unknown 4,4'-[(2,7-Dibromo-fluorene-9,9-di-yl)dimethyl-ene]dipyridinium bis-(perchlorate).
| S-EPMC3006750 | biostudies-literature
Unknown 2,7-Dibromo-9,9-bis-[(pyridin-1-ium-4-yl)meth-yl]fluorene dinitrate.
| S-EPMC2979851 | biostudies-literature
Unknown 9,9-Dioctyl-2,7-bis-(4,4,5,5-tetra-methyl-1,3,2-dioxaborolan-2-yl)-9H-fluorene.
| S-EPMC2962215 | biostudies-literature
Unknown Di-tert-butyl 2,2'-[9H-fluorene-9,9-diylbis(p-phenyl-ene-oxy)]diacetate.
| S-EPMC3006837 | biostudies-literature
Unknown Intermolecular CH-π Electrons Interaction in Poly (9,9-dioctylfluorenyl-2,7-diyl) (PFO): An Experimental and Theoretical Study.
| S-EPMC8912045 | biostudies-literature
Unknown N-(7-Bromo-9-butyl-9H-carbazol-2-yl)-9,9-diethyl-N,N,N-triphenyl-9H-fluorene-2,7-diamine.
| S-EPMC3297913 | biostudies-literature
Unknown 9,9-Dibutyl-9H-fluorene-2-carbonitrile.
| S-EPMC3379460 | biostudies-literature