Aggregation Behavior of Rod–Coil–Rod Triblock Copolymers in a Coil-Selective Solvent

Omar, Ahmad K.; Hanson, Ben; Haws, Ryan T.; Hu, Zhongjian; Bout, David A. Vanden; Rossky, Peter J.; Ganesan, Venkat

doi:10.1021/jp509016c

Cited by 7 publications

(5 citation statements)

References 29 publications

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“…Otherwise, the diffusion time measured in the FCS experiment would be the same (or even faster as the hydrodynamic radius of the collapsed triblock would be smaller). Furthermore, our recent coarse-grained simulation did reveal the formation of cylindrical-shaped triblock aggregates 23 . Collectively, our data clearly reveals that the film-like spectral features observed for the triblock in toluene/poor solvent mixtures arises from aggregates comprising several triblock molecules rather than collapsed individual triblock chains with two P3HT ends packed together.…”

Section: Resultsmentioning

confidence: 75%

An insight into non-emissive excited states in conjugated polymers

Willard

Ono

et al. 2015

Nat Commun

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Conjugated polymers in the solid state usually exhibit low fluorescence quantum yields, which limit their applications in many areas such as light-emitting diodes. Despite considerable research efforts, the underlying mechanism still remains controversial and elusive. Here, the nature and properties of excited states in the archetypal polythiophene are investigated via aggregates suspended in solvents with different dielectric constants (ɛ). In relatively polar solvents (ɛ>∼ 3), the aggregates exhibit a low fluorescence quantum yield (QY) of 2–5%, similar to bulk films, however, in relatively nonpolar solvents (ɛ<∼ 3) they demonstrate much higher fluorescence QY up to 20–30%. A series of mixed quantum-classical atomistic simulations illustrate that dielectric induced stabilization of nonradiative charge-transfer (CT) type states can lead to similar drastic reduction in fluorescence QY as seen experimentally. Fluorescence lifetime measurement reveals that the CT-type states exist as a competitive channel of the formation of emissive exciton-type states.

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Section: Resultsmentioning

confidence: 75%

An insight into non-emissive excited states in conjugated polymers

Willard

Ono

et al. 2015

Nat Commun

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“…Self-assembly of charged polymers is a phenomenon of general interest. ,,,− Aggregation is often observed in biological systems , and highly charged polyelectrolytes. , Examples include fibrillar proteins , (F-actin) and DNA strands. , In these systems, self-charge attraction due to condensation of multivalent counterions is considered as the driving force of aggregation. Atomistic and coarse-grained MD simulations have been used to study self-assembly in solutions of peptide amphiphiles, polyelectrolyte brushes, , and protein-like polymers as well as preformed bundles of “hairy-rod” polyelectrolytes such as poly( p -phenylene) (PPP). ,, …”

Section: Introductionmentioning

confidence: 99%

Ionomer Self-Assembly in Dilute Solution Studied by Coarse-Grained Molecular Dynamics

2016

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Vous avez des questions? Nous pouvons vous aider. Pour communiquer directement avec un auteur, consultez la première page de la revue dans laquelle son article a été publié afin de trouver ses coordonnées. Si vous n'arrivez pas à les repérer, communiquez avec nous à PublicationsArchive-ArchivesPublications@nrc-cnrc.gc.ca. Questions? Contact the NRC Publications Archive team atPublicationsArchive-ArchivesPublications@nrc-cnrc.gc.ca. If you wish to email the authors directly, please see the first page of the publication for their contact information. NRC Publications Archive Archives des publications du CNRCThis publication could be one of several versions: author's original, accepted manuscript or the publisher's version. / La version de cette publication peut être l'une des suivantes : la version prépublication de l'auteur, la version acceptée du manuscrit ou la version de l'éditeur. For the publisher's version, please access the DOI link below./ Pour consulter la version de l'éditeur, utilisez le lien DOI ci-dessous.http://doi.org/10.1021/acs.macromol.5b02158Access and use of this website and the material on it are subject to the Terms and Conditions set forth at Ionomer self-assembly in dilute solution studied by coarse-grained molecular dynamics Ghelichi, Mahdi; Malek, Kourosh; Eikerling, Michael H. NRC Publications Record / Notice d'Archives des publications de CNRC:http://nparc.cisti-icist.nrc-cnrc.gc.ca/eng/view/object/?id=2aeba8dc-9a31-4a12-83a6-c0e4356cbc1e http://nparc.cisti-icist.nrc-cnrc.gc.ca/fra/voir/objet/?id=2aeba8dc-9a31-4a12-83a6-c0e4356cbc1e Bundles have a core of backbones surrounded by a surface layer of charged anionic headgroups and a diffuse halo of counterions. Parametric studies of bundle properties unravel the interplay of backbone hydrophobicity, strength of electrostatic interactions between charged moieties, side chain content, and counterion valence: expectedly, the size of bundles increases with backbone hydrophobicity; the aggregate size depends nonmonotonically on the Bjerrum length; increasing the grafting density of pendant side chains results in smaller bundles; and the counterion valence exerts a strong effect on bundle size and counterion localization in the near-bundle region. Results reveal how the ionomer architecture and solvent properties influence the ionomer aggregation and associated electrostatic and mechanical bundle properties. These properties of ionomer aggregates are vital for rationalizing the water sorption behavior and transport phenomena as well as the chemical and mechanical stability of ionomer membranes.

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“…Simulation predictions helped to rationalize the experimental findings. In a different study, Omar et al 25 reported the aggregation behavior of rod–coil–rod triblocks in a coil-selective solvent; these authors used Lennard-Jones potentials to model the nonbonded interactions and used Langevin dynamics instead of DPD. Their block copolymers were composed of a relatively small number of beads, specifically, six beads made each block and the composition was fixed, polymer concentration was also varied in a small range.…”

Section: Introductionmentioning

confidence: 99%