@Article{deOliveira_etal2018,
author="de Oliveira, T. E.
and Marques, C. M.
and Netz, P. A.",
title="Molecular dynamics study of the LCST transition in aqueous poly(N-n-propylacrylamide)",
journal="Physical Chemistry Chemical Physics : PCCP",
year="2018",
volume="20",
number="15",
pages="10100--10107",
abstract="The breadth of technological applications of smart polymers relies on the possibility of tuning their molecular structure to respond to external stimuli. In this context, N-substituted acrylamide-based polymers are widely studied thermoresponsive polymers. Poly(N-n-propylacrylamide) (PNnPAm), which is a structural isomer of the poly(N-isopropylacrylamide) (PNIPAm) exhibits however, a lower phase transition in aqueous solution. In this work, we use all-atom molecular dynamics simulations of PNnPAm in aqueous solutions to study, from a microscopic point-of-view, the influence of chain size and concentration on the LCST of PNnPAm. Our analysis shows that the collapse of a single oligomer of PNnPAm upon heating is dependent on the chain length and corresponds to a complex interplay between hydration and intermolecular interactions. Analysis of systems with multiple chains shows an aggregation of PNnPAm chains above the LCST.",
optnote="PMID:29589029",
optnote="exported from refbase (http://www.ics-cnrs.unistra.fr/publication/show.php?record=14354), last updated on Wed, 19 Sep 2018 07:47:49 +0200",
issn="1463-9076",
doi="10.1039/c8cp00481a",
opturl="http://www.ncbi.nlm.nih.gov/pubmed/29589029",
language="English"
}