Berlin 2018 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 21: Focus: Smart Hydrogels and Hydrogel Based Devices I - organized by Gerald Gerlach, Walter Richtering and Thomas Hellweg
CPP 21.12: Vortrag
Dienstag, 13. März 2018, 12:45–13:00, C 130
Crosslinking Effect on Solute Adsorption in Swollen Thermoresponsive Hydrogels — •Sebastian Milster1,2, Richard Chudoba1, Matej Kanduc1, and Joachim Dzubiella1,2 — 1Helmholtz-Zentrum Berlin — 2Humboldt-Universität zu Berlin
Polymeric networks of poly(N-isopropylacrylamide) (PNIPAM) and N,N’-methylenebisacrylamide crosslinkers (BIS/MBA) are used for tailoring thermoresponsive hydrogels, which exhibit a sudden, yet reversible collapse when exceeding a critical temperature (LCST) of approximately 305K. Along with the volume change, selective solute permeability and adsorption in the gel also undergo a transition. This yields great potential for many applications in which controlled release or uptake of solutes is required. In this work we investigate the impact of crosslinking on solute adsorption in the swollen hydrogel by means of classical molecular dynamics (MD) at 290K. We perform all-atom, explicit water simulations of representative hydrogel subunits in the crosslinker vicinity. The studied system consists of one BIS-linker with four atactic PNIPAM 12-mers in a tetrahedral setup. The interaction between the polymer and cosolutes such as ions, alkanes and aromatics is examined by analysing the radial distribution function. We observe that the solute-specific binding known from single chains1 is magnified, which should be considered in future hydrogel modeling.
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[1] Matej Kanduč et al. "Selective solute adsorption and partitioning around single PNIPAM chains" PCCP 19.8 (2017).