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Issue 13, 2011
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Study of volume phase transitions in polymeric nanogels by theoretically informed coarse-grained simulations

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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.

Graphical abstract: Study of volume phase transitions in polymeric nanogels by theoretically informed coarse-grained simulations

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Publication details

The article was received on 15 Feb 2011, accepted on 04 Apr 2011 and first published on 21 Jun 2011


Article type: Paper
DOI: 10.1039/C1SM05264K
Citation: Soft Matter, 2011,7, 5965-5975
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    Study of volume phase transitions in polymeric nanogels by theoretically informed coarse-grained simulations

    P. K. Jha, J. W. Zwanikken, F. A. Detcheverry, J. J. de Pablo and M. Olvera de la Cruz, Soft Matter, 2011, 7, 5965
    DOI: 10.1039/C1SM05264K

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