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

Published online by Cambridge University Press:  11 June 2014

Sanket A. Deshmukh ,
Ganesh Kamath ,
Derrick C. Mancini ,
Subramanian K.R.S. Sankaranarayanan  and
Wei Jiang
Sanket A. Deshmukh
Affiliation:
Center for Nanoscale Materials, Argonne National Laboratory, Argonne, IL 60439
Ganesh Kamath
Affiliation:
Department of Chemistry, University of Missouri-Columbia, Columbia 65211
Derrick C. Mancini
Affiliation:
Physical Sciences and Engineering, Argonne National Laboratory, Argonne, IL 60439
Subramanian K.R.S. Sankaranarayanan
Affiliation:
Center for Nanoscale Materials, Argonne National Laboratory, Argonne, IL 60439
Wei Jiang
Affiliation:
Leadership Computing Facility, Argonne National Laboratory, Argonne, IL 60439

Abstract

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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.

Keywords

nanostructurepolymersimulation
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1619: Symposium A – Modeling and Theory-Driven Design of Soft Materials , 2014 , mrsf13-1619-a03-05
Copyright
Copyright © Materials Research Society 2014

References

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