Effect of Tapering on Morphology and Interfacial Behavior of Diblock Copolymers from Molecular Dynamics Simulations

Seo, Youngmi; Brown, Jonathan R.; Hall, Lisa M.

doi:10.1021/ma502309h

Title: Effect of Tapering on Morphology and Interfacial Behavior of Diblock Copolymers from Molecular Dynamics Simulations

Journal Article · Thu Jul 09 00:00:00 EDT 2015 · Macromolecules

DOI:https://doi.org/10.1021/ma502309h· OSTI ID:1468593

Seo, Youngmi ^[1]; Brown, Jonathan R. ^[1]; Hall, Lisa M. ^[1]

The Ohio State Univ., Columbus, OH (United States). William G. Lowrie Dept. of Chemical and Biomolecular Engineering

Tapered diblock copolymers are AB diblock copolymers modified by adding a gradient region between the blocks in which composition varies smoothly from one species to the other. This gives additional control parameters, the length of the taper and its direction, to control the microphase separation behavior. Using tapers can also increase the accessibility of the bicontinuous gyroid phase, potentially of interest in transport applications. Recently, the phase diagram of these systems was predicted using self-consistent field theory (SCFT). Here, we perform coarse-grained molecular dynamics (MD) simulations to investigate both the structural and dynamic properties of tapered diblock copolymers. The MD results are consistent with the SCFT phase diagram, and the density profiles are also similar as a function of taper length and direction. We additionally compute mean-squared displacements and end-to-end relaxation times of lamellar systems and observe individual polymer conformations. Increasing taper length effectively lowers segregation strength and leads to a smaller domain spacing; the changes in dynamics are also discussed. The short (30%) inverse taper has a significantly shorter domain spacing than the diblock and qualitatively different polymer conformations (chains can fold back and forth across the interface).

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Research Organization:: The Ohio State Univ., Columbus, OH (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: SC0014458; 1454343

OSTI ID:: 1468593

Journal Information:: Macromolecules, Vol. 48, Issue 14; ISSN 0024-9297

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 39 works

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Effect of sequence dispersity on morphology of tapered diblock copolymers from molecular dynamics simulations Levine, William G.; Seo, Youngmi; Brown, Jonathan R. The Journal of Chemical Physics, Vol. 145, Issue 23 https://doi.org/10.1063/1.4972141	journal	December 2016
Intradomain Textures in Block Copolymers: Multizone Alignment and Biaxiality Prasad, Ishan; Seo, Youngmi; Hall, Lisa M. Physical Review Letters, Vol. 118, Issue 24 https://doi.org/10.1103/physrevlett.118.247801	journal	June 2017
Intradomain Textures in Block Copolymers: Multizone Alignment and Biaxiality Prasad, Ishan; Seo, Youngmi; Hall, Lisa M. arXiv https://doi.org/10.48550/arxiv.1612.07994	text	January 2016

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