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Title: Unique Phase Behavior of Inverse Tapered Block Copolymers: Self-Consistent Field Theory and Molecular Dynamics Simulations

Using theory and simulation, we study the microphase separated structures of inverse tapered block copolymers. These are AB block copolymers with a gradient region inserted between the pure A and B blocks that smoothly changes in composition from B to A, with the B-side of the taper bonded to the pure A block. Tapering is a means to increase miscibility between polymer blocks, and by controlling the length of the taper, the phase behavior and domain spacing can be adjusted. As opposed to better known ABAB tetrablock copolymers that also have four alternating A-rich and B-rich regions, here the intermediate region has a partially mixed composition, promoting relatively diblock-like behavior for shorter inverse tapers or low segregation strength but unique behavior as a function of increasing segregation strength for some systems. In particular, for systems in which 50% of the backbone is the taper, the larger of the two pure end blocks - composed of the overall majority component - can phase separate analogously to the minority component of a diblock copolymer, creating cylinder and network phases in which the majority component’s pure block is the minority phase in a matrix of a relatively disordered mixture of the tapered regionmore » and the minority component’s pure block.« less
Authors:
ORCiD logo [1] ;  [1] ;  [2] ; ORCiD logo [1]
  1. The Ohio State Univ., Columbus, OH (United States). William G. Lowrie Dept. of Chemical and Biomolecular Engineering
  2. Tech-X Corp., Boulder, CO (United States)
Publication Date:
Grant/Contract Number:
SC0014458; SC0014209
Type:
Accepted Manuscript
Journal Name:
Macromolecules
Additional Journal Information:
Journal Volume: 50; Journal Issue: 14; Journal ID: ISSN 0024-9297
Publisher:
American Chemical Society
Research Org:
The Ohio State Univ., Columbus, OH (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1468587

Brown, Jonathan R., Seo, Youngmi, Sides, Scott W., and Hall, Lisa M.. Unique Phase Behavior of Inverse Tapered Block Copolymers: Self-Consistent Field Theory and Molecular Dynamics Simulations. United States: N. p., Web. doi:10.1021/acs.macromol.7b00522.
Brown, Jonathan R., Seo, Youngmi, Sides, Scott W., & Hall, Lisa M.. Unique Phase Behavior of Inverse Tapered Block Copolymers: Self-Consistent Field Theory and Molecular Dynamics Simulations. United States. doi:10.1021/acs.macromol.7b00522.
Brown, Jonathan R., Seo, Youngmi, Sides, Scott W., and Hall, Lisa M.. 2017. "Unique Phase Behavior of Inverse Tapered Block Copolymers: Self-Consistent Field Theory and Molecular Dynamics Simulations". United States. doi:10.1021/acs.macromol.7b00522. https://www.osti.gov/servlets/purl/1468587.
@article{osti_1468587,
title = {Unique Phase Behavior of Inverse Tapered Block Copolymers: Self-Consistent Field Theory and Molecular Dynamics Simulations},
author = {Brown, Jonathan R. and Seo, Youngmi and Sides, Scott W. and Hall, Lisa M.},
abstractNote = {Using theory and simulation, we study the microphase separated structures of inverse tapered block copolymers. These are AB block copolymers with a gradient region inserted between the pure A and B blocks that smoothly changes in composition from B to A, with the B-side of the taper bonded to the pure A block. Tapering is a means to increase miscibility between polymer blocks, and by controlling the length of the taper, the phase behavior and domain spacing can be adjusted. As opposed to better known ABAB tetrablock copolymers that also have four alternating A-rich and B-rich regions, here the intermediate region has a partially mixed composition, promoting relatively diblock-like behavior for shorter inverse tapers or low segregation strength but unique behavior as a function of increasing segregation strength for some systems. In particular, for systems in which 50% of the backbone is the taper, the larger of the two pure end blocks - composed of the overall majority component - can phase separate analogously to the minority component of a diblock copolymer, creating cylinder and network phases in which the majority component’s pure block is the minority phase in a matrix of a relatively disordered mixture of the tapered region and the minority component’s pure block.},
doi = {10.1021/acs.macromol.7b00522},
journal = {Macromolecules},
number = 14,
volume = 50,
place = {United States},
year = {2017},
month = {7}
}