A Detailed Examination of the Topological Constraints of Lamellae-Forming Block Copolymers

Ramirez-Hernandez, Abelardo; Peters, Brandon L.; Schneider, Ludwig; Andreev, Marat; Schieber, Jay D.; Muller, Marcus; Kroger, Martin; de Pablo, Juan J.

doi:10.1021/acs.macromol.7b01485

Title: A Detailed Examination of the Topological Constraints of Lamellae-Forming Block Copolymers

Journal Article · 05 March 2018 · Macromolecules

DOI: https://doi.org/10.1021/acs.macromol.7b01485 · OSTI ID:1459891

^[1]; Peters, Brandon L. ^[2]; Schneider, Ludwig ^[3];

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Argonne National Lab. (ANL), Argonne, IL (United States). Materials Science Division & Inst. for Molecular Engineering; Univ. of Chicago, IL (United States). Inst. for Molecular Engineering
Univ. of Chicago, IL (United States). Inst. for Molecular Engineering
Georg-August Univ., Gottingen (Germany). Inst. fur Theoretische Physik
Illinois Inst. of Technology, Chicago, IL (United States). Center for Molecular Study of Condensed Soft Matter, Dept. of Chemical and Biological Engineering and Dept. of Physics, Dept. of Applied Mathematics
Federal Inst. of Technology, Zurich (Switzerland). Polymer Physics, Dept. of Materials

A microscopic molecular model of polymeric molecules that captures the effects of topological constraints is used to consider how microphase segregation can alter the distribution of entanglements both in space and along chain contours. Such topological constraints are obtained by using the Z1 algorithm, and it is found that for diblock copolymers in the lamellar morphology they are not homogeneously distributed, but instead exhibit a spatial dependence as a consequence of the self-organization of the polymer blocks. The specific shape of the inhomogeneous distribution is affected by the molecular weight of the copolymer. The microscopic information obtained by these calculations is then compared with the corresponding results generated from a coarser description of entangled block copolymers that includes soft intermolecular interactions and slip-springs, whose role is to incorporate the effects of entanglements that are lost during coarse-graining. Finally, this comparison is helpful for improving coarse-grained simulation approaches for use in multiscale studies of large-scale, self-assembled multicomponent polymer systems.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

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

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1459891

Journal Information:: Macromolecules, Journal Name: Macromolecules Journal Issue: 5 Vol. 51; ISSN 0024-9297

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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