Equilibrium structure of a triblock copolymer system revealed by mesoscale simulation and neutron scattering

Changwoo Do; Wei Ren Chen; Kunlun Hong; Gregory S. Smith

doi:10.1016/j.physb.2013.08.019

Equilibrium structure of a triblock copolymer system revealed by mesoscale simulation and neutron scattering

Changwoo Do, Wei Ren Chen, Kunlun Hong, Gregory S. Smith

SANS & Spin Echo

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2 Scopus citations

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.

Original language	English
Pages (from-to)	87-94
Number of pages	8
Journal	Physica B: Physics of Condensed Matter
Volume	430
DOIs	https://doi.org/10.1016/j.physb.2013.08.019
State	Published - 2013

Funding

The Research at Oak Ridge National Laboratory's Spallation Neutron Source and Center for Nanophase Materials Sciences was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences , U.S. Department of Energy . Research presented in this work is also supported by the U.S. Department of Energy, Basic Energy Sciences , Materials Sciences and Energy Division .

Funders	Funder number
Materials Sciences and Energy Division
Scientific User Facilities Division
U.S. Department of Energy
Basic Energy Sciences
Oak Ridge National Laboratory

Keywords

MesoDyn
Neutron scattering
Phase behavior
Simulation
Triblock copolymer

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title = "Equilibrium structure of a triblock copolymer system revealed by mesoscale simulation and neutron scattering",

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.",

keywords = "MesoDyn, Neutron scattering, Phase behavior, Simulation, Triblock copolymer",

author = "Changwoo Do and Chen, {Wei Ren} and Kunlun Hong and Smith, {Gregory S.}",

year = "2013",

doi = "10.1016/j.physb.2013.08.019",

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T1 - Equilibrium structure of a triblock copolymer system revealed by mesoscale simulation and neutron scattering

AU - Do, Changwoo

AU - Chen, Wei Ren

AU - Hong, Kunlun

AU - Smith, Gregory S.

PY - 2013

Y1 - 2013

N2 - 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.

AB - 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.

KW - MesoDyn

KW - Neutron scattering

KW - Phase behavior

KW - Simulation

KW - Triblock copolymer

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DO - 10.1016/j.physb.2013.08.019

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JO - Physica B: Physics of Condensed Matter

JF - Physica B: Physics of Condensed Matter

ER -

Equilibrium structure of a triblock copolymer system revealed by mesoscale simulation and neutron scattering

Abstract

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Keywords

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