Berlin 2018 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 62: Charged Soft Matter, Polyelectrolytes and Ionic Liquids III
CPP 62.1: Vortrag
Donnerstag, 15. März 2018, 09:30–09:45, C 243
Hydrophobicity/hydrophilicity altered by light: A case study of photosensitive cationic azobenzene surfactants — Maria Montagna1 and •Olga Guskova1,2 — 1Institute Theory of Polymers, Leibniz Institute of Polymer Research Dresden, Hohe Straße 6, 01069, Dresden, Germany — 2Dresden Center for Computational Materials Science (DCMS), Technische Universität Dresden 01062, Dresden, Germany
In this work we present a computational study of the photosensitive cationic surfactants with a conventional trimethylammonium or pH-sensitive polyamine hydrophilic head and the azobenzene containing hydrophobic tail immersed in water. The azobenzene molecules are known to undergo a reversible tran-cis-trans isomerization upon the UV-visible light irradiation. Combining the density functional theory and the atomistic molecular dynamics simulations, the structural and the hydration properties of the trans- and the cis-isomers are investigated. We establish and quantify the correlations of the isomerization state of the surfactant tail and the molecular hydrophilicity/hydrophobicity altered by light. Furthermore, our findings are compared with the experimental data [1] and the predictions of the thermodynamic theory [2] on the self-assembly of photosensitive cationic azobenzene surfactants incorporated in soft nano-objects. This work was supported by DFG (Project GU 1510/3-1).
[1] S. Schimka et al. Phys. Chem. Chem. Phys. 2017, 19, 108.
[2] A.M. Rumyantsev et al. Macromolecules 2014, 47, 5388.