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Title: Single Chain Structure of a Poly(N-isopropylacrylamide) Surfactant in Water

Abstract

In this paper, we present atomistic simulations of a single PNIPAM–alkyl copolymer surfactant in aqueous solution at temperatures below and above the LCST of PNIPAM. We compare properties of the surfactant with pure PNIPAM oligomers of similar lengths, such as the radius of gyration and solvent accessible surface area, to determine the differences in their structures and transition behavior. We also explore changes in polymer–polymer and polymer–water interactions, including hydrogen bond formation. The expected behavior is observed in the pure PNIPAM oligomers, where the backbone folds onto itself above the LCST in order to shield the hydrophobic groups from water. The surfactant, on the other hand, does not show much conformational change as a function of temperature, but instead folds to bring the hydrophobic alkyl tail and PNIPAM headgroup together at all temperatures. Finally, the atomic detail available from these simulations offers important insight into understanding how the transition behavior is changed in PNIPAM-based systems.

Authors:
 [1];  [1];  [1]
  1. 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) (SC-22)
OSTI Identifier:
1340248
Report Number(s):
SAND2014-19762J
Journal ID: ISSN 1520-6106; 642629
Grant/Contract Number:  
AC04-94AL85000
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry
Additional Journal Information:
Journal Volume: 119; Journal Issue: 9; Journal ID: ISSN 1520-6106
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; molecular simulations; PNIPAM; coil-to-globule transition; LCST

Citation Formats

Abbott, Lauren J., Tucker, Ashley K., and Stevens, Mark J. Single Chain Structure of a Poly(N-isopropylacrylamide) Surfactant in Water. United States: N. p., 2015. Web. doi:10.1021/jp511398q.
Abbott, Lauren J., Tucker, Ashley K., & Stevens, Mark J. Single Chain Structure of a Poly(N-isopropylacrylamide) Surfactant in Water. United States. doi:10.1021/jp511398q.
Abbott, Lauren J., Tucker, Ashley K., and Stevens, Mark J. Tue . "Single Chain Structure of a Poly(N-isopropylacrylamide) Surfactant in Water". United States. doi:10.1021/jp511398q. https://www.osti.gov/servlets/purl/1340248.
@article{osti_1340248,
title = {Single Chain Structure of a Poly(N-isopropylacrylamide) Surfactant in Water},
author = {Abbott, Lauren J. and Tucker, Ashley K. and Stevens, Mark J.},
abstractNote = {In this paper, we present atomistic simulations of a single PNIPAM–alkyl copolymer surfactant in aqueous solution at temperatures below and above the LCST of PNIPAM. We compare properties of the surfactant with pure PNIPAM oligomers of similar lengths, such as the radius of gyration and solvent accessible surface area, to determine the differences in their structures and transition behavior. We also explore changes in polymer–polymer and polymer–water interactions, including hydrogen bond formation. The expected behavior is observed in the pure PNIPAM oligomers, where the backbone folds onto itself above the LCST in order to shield the hydrophobic groups from water. The surfactant, on the other hand, does not show much conformational change as a function of temperature, but instead folds to bring the hydrophobic alkyl tail and PNIPAM headgroup together at all temperatures. Finally, the atomic detail available from these simulations offers important insight into understanding how the transition behavior is changed in PNIPAM-based systems.},
doi = {10.1021/jp511398q},
journal = {Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry},
number = 9,
volume = 119,
place = {United States},
year = {Tue Feb 10 00:00:00 EST 2015},
month = {Tue Feb 10 00:00:00 EST 2015}
}

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