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Please use this identifier to cite or link to this item: http://repository.iitr.ac.in/handle/123456789/2413
Title: Study of volume phase transitions in polymeric nanogels by theoretically informed coarse-grained simulations
Authors: Jha, Prateek K.
Zwanikken J.W.
Detcheverry F.A.
De Pablo J.J.
Olvera De La Cruz M.
Published in: Soft Matter
Abstract: Polymeric nanogels undergo large reversible volume changes with moderate changes in environmental conditions. We report the results of a theoretically informed coarse-grained Monte Carlo simulation of a polymeric nanogel placed in a solvent bath. The nanogel is modelled as a regular network of Gaussian strands, each discretized with coarse-grained polymer beads (" particles"). The non-bonded interactions are evaluated from the local densities ("fields"), and include the Flory-like contribution for polymer-solvent interactions, the translational entropy of mobile ions, and the Coulomb energy obtained by solution of Poisson's equation. While an artificial grid is employed for convenience of implementation, the results are independent of contour and grid discretization within a resolution specified by the level of coarse-graining. We analyze the effects of degree of crosslinking, solvent quality, and charge fraction of polymer backbone, on the volume phase transition behavior of nanogels. © The Royal Society of Chemistry 2011.
Citation: Soft Matter (2011), 7(13): 5965-5975
URI: https://doi.org/10.1039/c1sm05264k
http://repository.iitr.ac.in/handle/123456789/2413
Issue Date: 2011
ISSN: 1744683X
Author Scopus IDs: 36672956500
12244971100
7801413047
7103284570
7006142726
Author Affiliations: Jha, P.K., Department of Chemical and Biological Engineering, Evanston, IL 60201, United States
Zwanikken, J.W., Department of Materials Science and Engineering, Evanston, IL 60201, United States
Detcheverry, F.A., LPMCN, Universite de Lyon, Universite Lyon 1 and CNRS, Villeurbanne, France
De Pablo, J.J., Department of Chemical and Biological Engineering, University of Wisconsin, Madison, WI 53706, United States
Olvera De La Cruz, M., Department of Chemical and Biological Engineering, Evanston, IL 60201, United States, Department of Materials Science and Engineering, Evanston, IL 60201, United States, Department of Chemistry, Northwestern University, Evanston, IL 60201, United States
Corresponding Author: Olvera De La Cruz, M.; Department of Chemical and Biological Engineering, Evanston, IL 60201, United States; email: m-olvera@northwestern.edu
Appears in Collections:Journal Publications [CH]

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