Berlin 2018 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 69: Focus: Polymers in Multi-Component and Aqueous Solutions I - organized by Jens-Uwe Sommer and Debashish Mukherji

CPP 69.8: Vortrag

Donnerstag, 15. März 2018, 17:30–17:45, C 130

Polymer brush in competitive solvents — •Andre Galuschko and Jens-Uwe Sommer — Leibniz-Institut für Polymerforschung Dresden e. V. Germany

By means of molecular dynamics simulation we study the equilibrium properties of a single polymer brush layer immersed in two good solvents (solvent and cosolvent), which induces for a single chain a coil-globule-coil transition depending on the co-/solvent-composition[1,2], called cononsolvency effect.

We extend the proposed simulation model in Ref.[2] to a homopolymer brush, where the solvent is treated implicitly and the cosolvent particles are simulated explicitly to mimic the concentration dependent composition. The attraction of cosolvent towards the monomer and the influence of grafting density are varied.

The recently developed theoretical description of an adsorption-attraction model for such scenario (Ref.[3]) is tested with our simulation results. We find very good agreement of our data and the proposed theory.

Additionally, we observe coexisting partially collapsed and swollen brush phases, which is coupled to a concentration-dependent Flory-Huggins mixing parameter as discussed in Ref.[3,4].

[1] Mukherji, Marques, Kremer, Nat. Commun. 2014, 5 ,p. 4882

[2] Heyda, Muzdalo, Dzubiella, Macromolecules 2013, 46, p. 1231

[3] Sommer, Macromolecules, 2017, 50, p. 2219

[4] Baulin, Zhulina, Halperin, J. Chem. Phys. 2003, 119, p. 10977