Role of Conformation in - Interactions and Polymer/Fullerene Miscibility

Sumpter, Bobby G; Bucknall, David G.; Thio, Yonathan S; Gurun, Bilge; Campbell, Katie

Title: Role of Conformation in - Interactions and Polymer/Fullerene Miscibility

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Abstract

The origin of the miscibility between C60 fullerene and a series of phenylic vinyl polymers has been investigate using a combination of wide-angle x-ray (WAXS) and neutron (WANS) scattering and density functional theory (DFT) computational modeling. The solubility limit of the C60 in the polymers was found to increase non-linearly with increasing phenylic groups in the side-chain from 1 wt% in polystyrene (PS) to 12 wt% in poly(9-vinyl phenanthrene) (P9VPh). The DFT calculations showed that the polymer interacts with the fullerene preferentially with the phenylic groups in these vinyl polymers. However, due to the backbone these phenyl groups are unable to form the energetically favorable T-junction or planar - stacks with the fullerene, and are randomly oriented to the cage. The non-linear increase in solubility is believed to be associated with shape conformity of the three ring phenanthrene to the curvature of the fullerene.

Authors:

Sumpter, Bobby G ^[1]; Bucknall, David G. ^[2]; Thio, Yonathan S ^[1]; Gurun, Bilge ^[2]; Campbell, Katie ^[2]

ORNL
Georgia Institute of Technology

Publication Date:: Sat Jan 01 00:00:00 EST 2011

Research Org.:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). National Center for Computational Sciences (NCCS)

Sponsoring Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 1022654

DOE Contract Number:: DE-AC05-00OR22725

Resource Type:: Journal Article

Journal Name:: Journal of Physical Chemistry B

Additional Journal Information:: Journal Volume: 115; Journal Issue: 29; Journal ID: ISSN 1520-6106

Country of Publication:: United States

Language:: English

Subject:: 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; FULLERENES; FUNCTIONALS; NEUTRONS; ORIGIN; PHENANTHRENE; POLYMERS; POLYSTYRENE; SCATTERING; SHAPE; SIMULATION; SOLUBILITY

Citation Formats


                    Sumpter, Bobby G, Bucknall, David G., Thio, Yonathan S, Gurun, Bilge, and Campbell, Katie. Role of Conformation in - Interactions and Polymer/Fullerene Miscibility.  United States: N. p., 2011. 
        Web.

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                    Sumpter, Bobby G, Bucknall, David G., Thio, Yonathan S, Gurun, Bilge, & Campbell, Katie. Role of Conformation in - Interactions and Polymer/Fullerene Miscibility.  United States.

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                    Sumpter, Bobby G, Bucknall, David G., Thio, Yonathan S, Gurun, Bilge, and Campbell, Katie. 2011.  
        "Role of Conformation in - Interactions and Polymer/Fullerene Miscibility".  United States.

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@article{osti_1022654,

  title        = {Role of Conformation in - Interactions and Polymer/Fullerene Miscibility},

  author       = {Sumpter, Bobby G and Bucknall, David G. and Thio, Yonathan S and Gurun, Bilge and Campbell, Katie},

  abstractNote = {The origin of the miscibility between C60 fullerene and a series of phenylic vinyl polymers has been investigate using a combination of wide-angle x-ray (WAXS) and neutron (WANS) scattering and density functional theory (DFT) computational modeling. The solubility limit of the C60 in the polymers was found to increase non-linearly with increasing phenylic groups in the side-chain from 1 wt% in polystyrene (PS) to 12 wt% in poly(9-vinyl phenanthrene) (P9VPh). The DFT calculations showed that the polymer interacts with the fullerene preferentially with the phenylic groups in these vinyl polymers. However, due to the backbone these phenyl groups are unable to form the energetically favorable T-junction or planar - stacks with the fullerene, and are randomly oriented to the cage. The non-linear increase in solubility is believed to be associated with shape conformity of the three ring phenanthrene to the curvature of the fullerene.},

  doi          = {},

  url          = {https://www.osti.gov/biblio/1022654},
  journal      = {Journal of Physical Chemistry B},

  issn         = {1520-6106},

  number       = 29,

  volume       = 115,

  place        = {United States},

  year         = {Sat Jan 01 00:00:00 EST 2011},

  month        = {Sat Jan 01 00:00:00 EST 2011}

}

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