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Issue 7, 2009
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Molecular modeling of thermo-responsive hydrogels: observation of lower critical solution temperature

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Abstract

Stimuli-sensitive hydrogels offer enormous potential as ‘intelligent’ drug delivery vehicles, i.e. ones which are targeted and responsive to symptomatic needs. In particular, temperature sensitive hydrogels exhibit a dramatic, but well defined, volume phase transition (lower critical solution temperature (LCST)), which depending upon the hydrogel, results in either an expansion or shrinkage of the hydrogel. The exact mechanism of the LCST is not fully understood, weakening the ability to design devices a priori. Here, molecular simulation techniques are used to model the hydrogel poly (N-isopropyl acrylamide) (PNIPAM) above, below and at the LCST to probe the molecular level mechanisms governing its origin and transport mechanisms within the hydrogel under NPT ensembles.

Graphical abstract: Molecular modeling of thermo-responsive hydrogels: observation of lower critical solution temperature

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Publication details

The article was received on 19 Sep 2008, accepted on 12 Jan 2009 and first published on 19 Feb 2009


Article type: Paper
DOI: 10.1039/B816443F
Citation: Soft Matter, 2009,5, 1514-1521
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    Molecular modeling of thermo-responsive hydrogels: observation of lower critical solution temperature

    S. Deshmukh, D. A. Mooney, T. McDermott, S. Kulkarni and J. M. Don MacElroy, Soft Matter, 2009, 5, 1514
    DOI: 10.1039/B816443F

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