Conformation change of an isotactic poly (N-isopropylacrylamide) membrane: Molecular dynamics

The Journal of Chemical Physics
Irene Adroher-BenítezGerardo Odriozola

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...Continue Reading

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Citations

Apr 6, 2018·Physical Chemistry Chemical Physics : PCCP·L TavagnaccoE Chiessi
Feb 16, 2019·Physical Chemistry Chemical Physics : PCCP·H A Pérez-RamírezG Odriozola
Aug 4, 2020·Physical Chemistry Chemical Physics : PCCP·H A Pérez-Ramírez, G Odriozola
Dec 14, 2018·Soft Matter·Lorenzo RovigattiEmanuela Zaccarelli
Jun 4, 2020·The Journal of Chemical Physics·M ZanattaE Zaccarelli
Dec 24, 2018·The Journal of Physical Chemistry. B·Matej KandučJoachim Dzubiella
Sep 24, 2019·The Journal of Physical Chemistry. B·Maren PodewitzKlaus R Liedl
Sep 26, 2019·ACS Nano·Matej KandučJoachim Dzubiella

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