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Issue 24, 2012
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Phase behavior of gradient copolymer solutions: a Monte Carlo simulation study

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We use computer simulations to study the phase separation behavior of amphiphilic linear gradient copolymer solution under poor solvent conditions. Using the bond fluctuation model and parallel tempering algorithm, we explore the influence of the gradient strength (the largest difference in the instantaneous composition along the copolymer) upon the phase separation characteristics. Under poor solvent conditions, the chains collapse to form micelle-like aggregates. We find that the critical temperature for this transition exhibits a linear dependence on the gradient strength of the copolymers. A systematic quantification of the cluster characteristics formed during the phase separation also reveals a strong dependence of aggregation numbers and the bridging statistics upon the gradient strength of the copolymers. Analysis of our results reveals that the critical parameter determining the thermodynamic behavior of gradient copolymers is in fact the average length of the hydrophobic sequences in the gradient copolymers. We demonstrate that the latter provides a useful measure to quantitatively predict the critical transition temperature of the gradient copolymer solution. We also present a few results from the framework of an annealed representation of the sequences of the gradient copolymer to demonstrate the limitations arising from such a model representation.

Graphical abstract: Phase behavior of gradient copolymer solutions: a Monte Carlo simulation study

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Publication details

The article was received on 13 Mar 2012, accepted on 16 Apr 2012 and first published on 14 May 2012

Article type: Paper
DOI: 10.1039/C2SM25577D
Citation: Soft Matter, 2012,8, 6471-6482
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    Phase behavior of gradient copolymer solutions: a Monte Carlo simulation study

    G. Pandav, V. Pryamitsyn, K. C. Gallow, Y. Loo, J. Genzer and V. Ganesan, Soft Matter, 2012, 8, 6471
    DOI: 10.1039/C2SM25577D

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