Equilibrium Structure of a Triblock Copolymer System Revealed by Mesoscale Simulation and Neutron Scattering

doi:https://doi.org/10.1016/j.physb.2013.08.019

Title: Equilibrium Structure of a Triblock Copolymer System Revealed by Mesoscale Simulation and Neutron Scattering

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Abstract

We have performed both mesoscale simulations and neutron scattering experiments on Pluronic L62, a poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) (PEO-PPO-PEO) triblock copolymer system in aqueous solution. The influence of simulation variables such PEO/PPO block ratio, interaction parameters, and coarse-graining methods is extensively investigated by covering all permutations of parameters found in the literatures. Upon increasing the polymer weight fraction from 50 wt% to 90 wt%, the equilibrium structure of the isotropic, reverse micellar, bicontinuous, worm-like micelle network, and lamellar phases are respectively predicted from the simulation depending on the choices of simulation parameters. Small angle neutron scattering (SANS) measurements show that the same polymer systems exhibit the spherical micellar, lamellar, and reverse micellar phases with the increase of the copolymer concentration at room temperature. Detailed structural analysis and comparison with simulations suggest that one of the simulation parameter sets can provide reasonable agreement with the experimentally observed structures.

Authors:

Do, Changwoo ^[1]; Chen, Wei-Ren ^[1]; Hong, Kunlun ^[1]; Smith, Gregory Scott ^[1]

ORNL

Publication Date:: 2013-01-01

Research Org.:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS)

Sponsoring Org.:: USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Science (SC)

OSTI Identifier:: 1110916

DOE Contract Number:: DE-AC05-00OR22725

Resource Type:: Journal Article

Journal Name:: Physica B: Condensed Matter

Additional Journal Information:: Journal Volume: 430; Journal ID: ISSN 0921-4526

Country of Publication:: United States

Language:: English

Citation Formats


                    Do, Changwoo, Chen, Wei-Ren, Hong, Kunlun, and Smith, Gregory Scott. Equilibrium Structure of a Triblock Copolymer System Revealed by Mesoscale Simulation and Neutron Scattering.  United States: N. p., 2013. 
        Web.  doi:10.1016/j.physb.2013.08.019.

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                    Do, Changwoo, Chen, Wei-Ren, Hong, Kunlun, & Smith, Gregory Scott. Equilibrium Structure of a Triblock Copolymer System Revealed by Mesoscale Simulation and Neutron Scattering.  United States.  https://doi.org/10.1016/j.physb.2013.08.019

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                    Do, Changwoo, Chen, Wei-Ren, Hong, Kunlun, and Smith, Gregory Scott. Tue .  
        "Equilibrium Structure of a Triblock Copolymer System Revealed by Mesoscale Simulation and Neutron Scattering".  United States.  https://doi.org/10.1016/j.physb.2013.08.019.

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@article{osti_1110916,

  title        = {Equilibrium Structure of a Triblock Copolymer System Revealed by Mesoscale Simulation and Neutron Scattering},

  author       = {Do, Changwoo and Chen, Wei-Ren and Hong, Kunlun and Smith, Gregory Scott},

  abstractNote = {We have performed both mesoscale simulations and neutron scattering experiments on Pluronic L62, a poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) (PEO-PPO-PEO) triblock copolymer system in aqueous solution. The influence of simulation variables such PEO/PPO block ratio, interaction parameters, and coarse-graining methods is extensively investigated by covering all permutations of parameters found in the literatures. Upon increasing the polymer weight fraction from 50 wt% to 90 wt%, the equilibrium structure of the isotropic, reverse micellar, bicontinuous, worm-like micelle network, and lamellar phases are respectively predicted from the simulation depending on the choices of simulation parameters. Small angle neutron scattering (SANS) measurements show that the same polymer systems exhibit the spherical micellar, lamellar, and reverse micellar phases with the increase of the copolymer concentration at room temperature. Detailed structural analysis and comparison with simulations suggest that one of the simulation parameter sets can provide reasonable agreement with the experimentally observed structures.},

  doi          = {10.1016/j.physb.2013.08.019},

  url          = {https://www.osti.gov/biblio/1110916},
  journal      = {Physica B: Condensed Matter},

  issn         = {0921-4526},

  number       = ,

  volume       = 430,

  place        = {United States},

  year         = {2013},

  month        = {1}

}

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