Conjugated Polymer Nanoparticles in Aqueous Media by Assembly with Phospholipids via Dense Alkyl Chain Packing

Yeol Kyo Choi, Dabin Lee, Sang Yup Lee, Tae Joo Shin, Juhyun Park, Dong June Ahn

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

Revealing the nature of chain packing in conjugated polymer nanoparticles (CPNs) is one of the important issues to polymer physics research. Surfactant-stabilized CPNs in water show significantly enhanced luminescence intensity in comparison to small molecular organic dyes and single polymer chains dissolved in solvents. The importance of the conjugated polymer structure in nanomaterials is undoubted. However, details of the relationship between alignment of conjugated polymer backbone in CPNs and its luminescent property have not been established. Furthermore, there are yet no methods that can predict the atom-resolved structure of conjugated polymer in the CPNs. Herein, we employ coarse-grained (CG) molecular dynamic simulations to investigate the structure of phase-separated film and the film shattering process for a mixture of poly[2,6-(4,4-bis(2-ethylhexyl)-4H-cyclopenta[2,1-b;3,4-b′]-dithiophene)-alt-4,7-(2,1,3-benzothiadiazole)] (PCPDTBT) and 1,2-dioctanoyl-sn-glycero-3-phosphocholine (D8PC). The - stacked structure of PCPDTBT is significantly enhanced when the ratio of D8PC increases in both dried and water exposed film. We also show that the amount of D8PC is at least 2.5 times larger than that of PCPDTBT to wrap the conjugated polymer chain, and the direct retrieval of atomistic details is achieved through back-mapping from the morphology of CG. Finally, we confirmed that conjugated backbones inside the nanoparticles were completely shielded from the aqueous solution by the dense layers of alkyl chains, resulting in remarkably enhanced chain packing. These simulated results are correlated with experimentally observed structure through UV-vis-near-infrared (UV-vis-NIR) spectrometry, scanning electron microscopy (SEM), particle size analyzer (PSA), transmission electron microscopy (TEM), and grazing-incidence X-ray diffraction (GIXD).

Original languageEnglish
Pages (from-to)6935-6944
Number of pages10
JournalMacromolecules
Volume50
Issue number17
DOIs
Publication statusPublished - 2017 Sep 12

Fingerprint

Conjugated polymers
Phospholipids
Nanoparticles
Polymers
Water
Nanostructured materials
Surface-Active Agents
Spectrometry
Molecular dynamics
Luminescence
Surface active agents
Coloring Agents
Dyes
Physics
Particle size
Transmission electron microscopy
Infrared radiation
X ray diffraction
Atoms
Scanning electron microscopy

ASJC Scopus subject areas

  • Organic Chemistry
  • Materials Chemistry
  • Polymers and Plastics
  • Inorganic Chemistry

Cite this

Conjugated Polymer Nanoparticles in Aqueous Media by Assembly with Phospholipids via Dense Alkyl Chain Packing. / Choi, Yeol Kyo; Lee, Dabin; Lee, Sang Yup; Shin, Tae Joo; Park, Juhyun; Ahn, Dong June.

In: Macromolecules, Vol. 50, No. 17, 12.09.2017, p. 6935-6944.

Research output: Contribution to journalArticle

Choi, Yeol Kyo ; Lee, Dabin ; Lee, Sang Yup ; Shin, Tae Joo ; Park, Juhyun ; Ahn, Dong June. / Conjugated Polymer Nanoparticles in Aqueous Media by Assembly with Phospholipids via Dense Alkyl Chain Packing. In: Macromolecules. 2017 ; Vol. 50, No. 17. pp. 6935-6944.
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