Structured Ionomer Thin Films at Water Interface: Molecular Dynamics Simulation Insight
Abstract
Controlling the structure and dynamics of thin films of ionizable polymers at water interfaces is critical to their many applications. As the chemical diversity within one polymer is increased, controlling the structure and dynamics of the polymer, which is a key to their use, becomes a challenge. Here molecular dynamics simulations (MD) are used to obtain molecular insight into the structure and dynamics of thin films of one such macromolecule at the interface with water. The polymer consists of an ABCBA topology with randomly sulfonated polystyrene (C), tethered symmetrically to flexible poly(ethylene-r-propylene) blocks (B), and end-capped by a poly(t-butylstyrene) block (A). The compositions of the interfacial and bulk regions of thin films of the ABCBA polymers are followed as a function of exposure time to water. We find that interfacial rearrangements take place where buried ionic segments migrate toward the water interface. The hydrophobic blocks collapse and rearrange to minimize their exposure to water. In conclusion, the water that initially drives interfacial reengagements breaks the ionic clusters within the film, forming a dynamic hydrophilic internal network within the hydrophobic segments.
- Authors:
-
- Clemson Univ., Clemson, SC (United States); Univ. of Texas at Austin, Austin, TX (United States)
- Clemson Univ., Clemson, SC (United States); Washington Univ. in St. Louis, St. Louis, MO (United States)
- Clemson Univ., Clemson, SC (United States)
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Publication Date:
- Research Org.:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1389594
- Report Number(s):
- SAND-2017-9435J
Journal ID: ISSN 0743-7463; 656707
- Grant/Contract Number:
- AC04-94AL85000
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Langmuir
- Additional Journal Information:
- Journal Volume: 33; Journal Issue: 41; Journal ID: ISSN 0743-7463
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Aryal, Dipak, Agrawal, Anupriya, Perahia, Dvora, and Grest, Gary S. Structured Ionomer Thin Films at Water Interface: Molecular Dynamics Simulation Insight. United States: N. p., 2017.
Web. doi:10.1021/acs.langmuir.7b02485.
Aryal, Dipak, Agrawal, Anupriya, Perahia, Dvora, & Grest, Gary S. Structured Ionomer Thin Films at Water Interface: Molecular Dynamics Simulation Insight. United States. https://doi.org/10.1021/acs.langmuir.7b02485
Aryal, Dipak, Agrawal, Anupriya, Perahia, Dvora, and Grest, Gary S. Wed .
"Structured Ionomer Thin Films at Water Interface: Molecular Dynamics Simulation Insight". United States. https://doi.org/10.1021/acs.langmuir.7b02485. https://www.osti.gov/servlets/purl/1389594.
@article{osti_1389594,
title = {Structured Ionomer Thin Films at Water Interface: Molecular Dynamics Simulation Insight},
author = {Aryal, Dipak and Agrawal, Anupriya and Perahia, Dvora and Grest, Gary S.},
abstractNote = {Controlling the structure and dynamics of thin films of ionizable polymers at water interfaces is critical to their many applications. As the chemical diversity within one polymer is increased, controlling the structure and dynamics of the polymer, which is a key to their use, becomes a challenge. Here molecular dynamics simulations (MD) are used to obtain molecular insight into the structure and dynamics of thin films of one such macromolecule at the interface with water. The polymer consists of an ABCBA topology with randomly sulfonated polystyrene (C), tethered symmetrically to flexible poly(ethylene-r-propylene) blocks (B), and end-capped by a poly(t-butylstyrene) block (A). The compositions of the interfacial and bulk regions of thin films of the ABCBA polymers are followed as a function of exposure time to water. We find that interfacial rearrangements take place where buried ionic segments migrate toward the water interface. The hydrophobic blocks collapse and rearrange to minimize their exposure to water. In conclusion, the water that initially drives interfacial reengagements breaks the ionic clusters within the film, forming a dynamic hydrophilic internal network within the hydrophobic segments.},
doi = {10.1021/acs.langmuir.7b02485},
journal = {Langmuir},
number = 41,
volume = 33,
place = {United States},
year = {Wed Aug 23 00:00:00 EDT 2017},
month = {Wed Aug 23 00:00:00 EDT 2017}
}
Web of Science
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