Diffusion of Selective Penetrants in Interfacially Modified Block Copolymers from Molecular Dynamics Simulations

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

doi:10.1021/acsmacrolett.7b00023

Title: Diffusion of Selective Penetrants in Interfacially Modified Block Copolymers from Molecular Dynamics Simulations

Journal Article · 21 March 2017 · ACS Macro Letters

DOI: https://doi.org/10.1021/acsmacrolett.7b00023 · OSTI ID:1468581

Seo, Youngmi ^[1]; Brown, Jonathan R. ^[2];

^[2]

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

In order to show the influence of the interface on structure and dynamics of microphase separated polymer systems, we study interfacially modified AB block copolymers with small molecule penetrants. The polymers have a random midblock or tapered midblock whose composition varies from pure A to pure B (or from pure B to pure A for an inverse taper) between two pure blocks of A and B. We perform simple coarse-grained molecular dynamics simulations of symmetric polymers that form lamellae. With normal tapering, both polymer and penetrant diffusion parallel to the lamellae increases as taper length increases. Inverse tapered polymers exist in different conformational states (e.g. stretched versus folded back and forth across the interface) with different dynamic behavior, leading to non-monotonic trends in their diffusion. However, the local mixing of monomers (rather than polymer conformation) appears to be the most important factor in determining penetrant diffusion.

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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) (SC-22); National Science Foundation (NSF)

Grant/Contract Number:: SC0014458; SC0014209

OSTI ID:: 1468581

Journal Information:: ACS Macro Letters, Journal Name: ACS Macro Letters Journal Issue: 4 Vol. 6; ISSN 2161-1653

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Ion Correlation Effects in Salt-Doped Block Copolymers Brown, Jonathan R.; Seo, Youngmi; Hall, Lisa M. Physical Review Letters, Vol. 120, Issue 12 https://doi.org/10.1103/physrevlett.120.127801	journal	March 2018
Ion transport in polymeric ionic liquids: recent developments and open questions Ganesan, Venkat Molecular Systems Design & Engineering, Vol. 4, Issue 2 https://doi.org/10.1039/c8me00114f	journal	January 2019

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