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Author (up) de Oliveira, T.E.; Marques, C.M.; Netz, P.A. url  doi
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  Title Molecular dynamics study of the LCST transition in aqueous poly(N-n-propylacrylamide) Type Journal Article
  Year 2018 Publication Physical Chemistry Chemical Physics : PCCP Abbreviated Journal Phys Chem Chem Phys  
  Volume 20 Issue 15 Pages 10100-10107  
  Keywords  
  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.  
  Address Institut Charles Sadron, Universite de Strasbourg, CNRS, Strasbourg, France. tiago.espinosa@ics-cnrs.unistra.fr  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language English Summary Language Original Title  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076 ISBN Medium mcube  
  Area Expedition Conference  
  Notes PMID:29589029 Approved no  
  Call Number ICS mcube @ thierry.charitat @ Serial 14354  
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