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• W2615492781 abstract "In this work, isotactic Poly (N-Isopropylacrylamide)-PNIPAM-in neat water and in electrolyte solutions is studied by means of molecular dynamics simulations. This is done for an infinitely diluted oligomer and for an assembly of several PNIPAM chains arranged into a planar membrane configuration with a core-shell morphology. We employed two different force fields, AMBER (assisted model building with energy refinement) and OPLS-AA (all atom - optimized potentials for liquid simulations) in combination with extended simple point charge water. Despite the more water insoluble character of isotactic oligomers, our results support the existence of a coil to globule transition for the isolated 30-mer. This may imply the existence of an oligomer rich phase of coil-like structures in equilibrium with a water rich phase for temperatures close but below the coil to globule transition temperature, TΘ. However, the obtained coil structure is much more compact than that corresponding to the syndiotactic chain. Our estimations of TΘ are (308±5) K and (303±5) K for AMBER and OPLS-AA, respectively. The membrane configuration allows one to include chain-chain interactions, to follow density profiles of water, polymer, and solutes, and accessing the membrane-water interface tension. Results show gradual shrinking and swelling of the membrane by switching temperature above and below TΘ, as well as the increase and decrease of the membrane-water interface tension. Finally, concentration profiles for 1M NaCl and 1M NaI electrolytes are shown, depicting a strong salting-out effect for NaCl and a much lighter effect for NaI, in good qualitative agreement with experiments." @default.
• W2615492781 created "2017-05-26" @default.
• W2615492781 creator A5007847165 @default.
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• W2615492781 date "2017-05-17" @default.
• W2615492781 modified "2023-10-16" @default.
• W2615492781 title "Conformation change of an isotactic poly (<i>N</i>-isopropylacrylamide) membrane: Molecular dynamics" @default.
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• W2615492781 doi "https://doi.org/10.1063/1.4983525" @default.
• W2615492781 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/5435499" @default.
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• W2615492781 hasPublicationYear "2017" @default.
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