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Issue 15, 2018
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Molecular dynamics study of the LCST transition in aqueous poly(N-n-propylacrylamide)

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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.

Graphical abstract: Molecular dynamics study of the LCST transition in aqueous poly(N-n-propylacrylamide)

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Publication details

The article was received on 22 Jan 2018, accepted on 21 Mar 2018 and first published on 21 Mar 2018


Article type: Paper
DOI: 10.1039/C8CP00481A
Citation: Phys. Chem. Chem. Phys., 2018,20, 10100-10107
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    Molecular dynamics study of the LCST transition in aqueous poly(N-n-propylacrylamide)

    T. E. de Oliveira, C. M. Marques and P. A. Netz, Phys. Chem. Chem. Phys., 2018, 20, 10100
    DOI: 10.1039/C8CP00481A

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