Unraveling the Agglomeration Mechanism in Charged Block Copolymer and Surfactant Complexes

Borreguero, Jose M.; Pincus, Philip A.; Sumpter, Bobby G.; Goswami, Monojoy

doi:10.1021/acs.macromol.6b02319

Title: Unraveling the Agglomeration Mechanism in Charged Block Copolymer and Surfactant Complexes

Journal Article · Fri Jan 27 00:00:00 EST 2017 · Macromolecules

DOI:https://doi.org/10.1021/acs.macromol.6b02319· OSTI ID:1346670

Borreguero, Jose M. ^[1]; Pincus, Philip A. ^[2];

^[3];

^[3]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Neutron Data Analysis and Visualization
Univ. of California, Santa Barbara, CA (United States). Dept. of Materials Science
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences and Computer Science and Mathematics Division

We report a molecular dynamics simulation investigation of self-assembly and complex formation of charged–neutral double hydrophilic and hydrophobic–hydrophilic block copolymers (BCP) with oppositely charged surfactants. The structure of the surfactant micelles and the BCP aggregation on the micelle surface is systematically studied for five different BCP volume fractions that also mimics a reduction of the surfactant concentration. The local electrostatic interactions between the oppositely charged species encourage the formation of core–shell structures between the surfactant micelles where the surfactants form the cores and the charged blocks of the BCP form the corona. The emergent morphologies of these aggregates are contingent upon the nature of the BCP neutral blocks. The hydrophilic neutral blocks agglomerate with the micelles as hairy colloidal structures while the hydrophobic neutrals agglomerate in lamellar structures with the surfactant micelles. The distribution of counterion charges along the simulation box shows a close-to-normal density distribution for the hydrophilic neutral blocks and a binodal distribution for hydrophobic neutral blocks. No specific surfactant concentration dependent scaling relation is observed as opposed to the simpler case of homo-polyelectrolytes.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Joint Institute for Computational Sciences (JICS); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: AC05-00OR22725; AC02-05CH11231

OSTI ID:: 1346670

Alternate ID(s):: OSTI ID: 1484360

Journal Information:: Macromolecules, Vol. 50, Issue 3; ISSN 0024-9297

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 26 works

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