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 21.9: Vortrag
Dienstag, 13. März 2018, 12:00–12:15, C 130
Transport and solvation of penetrant molecules in a thermoresponsive hydrogel — •Matej Kanduc1, Won Kyu Kim1, Rafael Roa1, and Joachim Dzubiella1, 2 — 1Soft Matter and Functional Materials, Helmholtz-Zentrum Berlin für Materialien und Energie, Hahn-Meitner-Platz 1, D-14109 Berlin, Germany — 2Institut für Physik, Humboldt-Universität zu Berlin, Newtonstr. 15, D-12489 Berlin, Germany
Thermoresponsive hydrogels have become increasingly interesting materials for pharmaceutical and biomedical applications, primarily due to their high water content and rubbery nature, which is similar to natural tissue, as well as their biocompatibility. External stimuli, such as changes in temperature, trigger the transition from a swollen into a collapsed state of the polymer, which dramatically alters the thermodynamic and transport properties of penetrant molecules. We employ molecular dynamics simulations of a Poly(N-isopropylacrylamide) (PNIPAM) hydrogel with explicit water in its collapsed as well as in the swollen state. The simulations enable us to gain insights into the diffusion and solvation mechanisms of various penetrant molecules in the hydrogel. We find that formations of water pockets, the presence of crosslinkers in the hydrogel, and the polarity of the molecules play a detrimental role for the diffusion mechanisms and solvation free energies. Finally, we discuss how can the observed phenomena be exploited in hydrogel-based applications of responsive nanoreactors for nanocatalysis.