Berlin 2018 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 76: Focus: Polymers in Multi-Component and Aqueous Solutions II - organized by Jens-Uwe Sommer and Debashish Mukherji
CPP 76.2: Vortrag
Freitag, 16. März 2018, 10:00–10:15, C 130
Molecular insights into the temperature-induced transition of Poly(N-n-propylacrylamide) (PNnPAm) in aqueous solution. — •Tiago Espinosa de Oliveira1, Carlos Marques1, and Paulo Netz2 — 1Institut Charles Sadron, CNRS, Strasbourg, France — 2Universidade Federal do Rio Grande do Sul, Proto Alegre, Brazil
The possibility of tuning the molecular structure of smart polymers increases the potential of technological applications of these materials. In this context, N-substituted acrylamide-based polymers exhibit a drastic phase transition by slight changes in temperature. Moreover, Poly(N-n-propylacrylamide) (PNnPAm) and Poly(N-isopropylacrylamide) (PNIPAm) are polymers which exhibit a lower critical solution temperature (LCST) at 297 and 305 K, respectively. Furthermore, PNnPAm exhibits a sharp and discontinuous phase transition in aqueous solution, in contrast to PNIPAm. In this work, we carried out all-atom molecular dynamics simulations to understand, from a microscopic point-of-view, the influence of chain size and concentration on the LCST of PNnPAm compared to PNIPAm. Our analysis not only shows that the chain length has a strong influence on the LCST but allows also to discriminate the role of the hydration and intramolecular interactions in the collapsing transition.