Single Chain Structure of a Poly(N‑isopropylacrylamide) Surfactant in Water

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...

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Bibliographic Details
Published in:The journal of physical chemistry. B 2015-03, Vol.119 (9), p.3837-3845
Main Authors: Abbott, Lauren J, Tucker, Ashley K, Stevens, Mark J
Format: Article
Language:English
Subjects:
Acrylic Resins - chemistry
coil-to-globule transition
Hydrophobic and Hydrophilic Interactions
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
LCST
Molecular Conformation
Molecular Dynamics Simulation
molecular simulations
PNIPAM
Surface-Active Agents - chemistry
Temperature
Water - chemistry
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Summary: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. The atomic detail available from these simulations offers important insight into understanding how the transition behavior is changed in PNIPAM-based systems.
ISSN:1520-6106
1520-5207
DOI:10.1021/jp511398q