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Meso-scale Simulations of Poly(N-isopropylacrylamide) Grafted Architectures

  • Sanket A. Deshmukh (a1), Ganesh Kamath (a2), Derrick C. Mancini (a3), Subramanian K.R.S. Sankaranarayanan (a1) and Wei Jiang (a4)...

Abstract

Poly(N-isopropylacrylamide) (PNIPAM) is a thermosensitive polymer that is well-known for its behavior at a lower critical solution temperature (LCST) around 305 K. Below the LCST, PNIPAM is soluble in water, and above this temperature, polymer chains collapse and transform into a globule state. The conformational dynamics of single chains of polymer in a solution is known to be different from those of grafted structures that comprise of an ensemble of such single chains. In this study, we have carried out MD simulations of a mesoscopic nanostructure of PNIPAM polymer chains consisting of 60 monomer units grafted onto gold nanoparticles of different diameters, to study the effect of temperature and core particle size on the polymer conformations. Additionally, we have also studied the effect of grafting density on the coil-to-globule transition exhibited by PNIPAM through the LCST. The systems investigated consisted of ∼3 and ∼6 million atoms. Simulations were carried out below and above the LCST of PNIPAM, at 275K and 325K. Simulation trajectories were analyzed for radius of gyration of PNIPAM chains.

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Copyright

The submitted manuscript has been created by UChicago Argonne, LLC, Operator of Argonne National Laboratory (“Argonne”). Argonne, a U.S. Department of Energy Office of Science laboratory, is operated under Contract No. DE-AC02-06CH11357. The U.S. Government retains for itself, and others acting on its behalf, a paid-up nonexclusive, irrevocable worldwide license in said article to reproduce, prepare derivative works, distribute copies to the public, and perform publicly and display publicly, by or on behalf of the Government.

References

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Keywords

Meso-scale Simulations of Poly(N-isopropylacrylamide) Grafted Architectures

  • Sanket A. Deshmukh (a1), Ganesh Kamath (a2), Derrick C. Mancini (a3), Subramanian K.R.S. Sankaranarayanan (a1) and Wei Jiang (a4)...

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