3 years ago

Identifying trends in hydration behavior for modifications to the hydrophobicity of poly(n-isopropylacrylamide)

Identifying trends in hydration behavior for modifications to the hydrophobicity of poly(n-isopropylacrylamide)
Poly(n-isopropylacrylamide), PNIPAM, is a thermo-responsive polymer that has been thoroughly studied for its many applications, such as drug delivery and actuators. Below the lower critical solution temperature (LCST), PNIPAM is well hydrated in the elongated conformation. The transition occuring at the LCST results in a less hydrated collapsed state above the LCST. This volume phase transition is dependent upon the hydration of the polymer and its hydrophobicity. Some research has been done on potential modifications of PNIPAM for applications, but until now there has not been a study of the hydration properties as a function of hydrophobicity. The work presented in this paper applies a Voronoi analysis of the hydration of PNIPAM, as well as PNIPAM with other alkyl substituents. We show from classical MD simulations that increasing hydrophobicity can increase the volume phase change, but there is a lower limit to this trend. Additionally, replica exchange molecular dynamics were conducted on PNIPAM showing a fluctuation between elongated and collapsed states near the LCST.

Graphical abstract



Publisher URL: www.sciencedirect.com/science

DOI: S1093326317304187

You might also like
Discover & Discuss Important Research

Keeping up-to-date with research can feel impossible, with papers being published faster than you'll ever be able to read them. That's where Researcher comes in: we're simplifying discovery and making important discussions happen. With over 19,000 sources, including peer-reviewed journals, preprints, blogs, universities, podcasts and Live events across 10 research areas, you'll never miss what's important to you. It's like social media, but better. Oh, and we should mention - it's free.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.