Berlin 2018 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 31: Modeling and Simulation of Soft Matter I (joint session CPP/DY)
CPP 31.7: Talk
Tuesday, March 13, 2018, 15:45–16:00, PC 203
Permeability maximization in polymer gels: Modeling and simulation — •Won Kyu Kim1, Matej Kanduč1, Rafael Roa1, and Joachim Dzubiella1,2 — 1Institut für Weiche Materie und Funktionale Materialien, Helmholtz-Zentrum Berlin, Berlin, Germany — 2Institut für Physik, Humboldt-Universität zu Berlin, Berlin, Germany
Permeability measures the ability of soft matter, such as polymer-based networks (hydrogels), to transport solvents and solutes, defining important control parameters in soft functional material applications, e.g., for filtration, drug release, and transport of reactants in responsive nano-reactors [1-4]. We study permeability by means of coarse-grained simulations and theory of a model polymer network. We find that the permeability can be maximized by optimal polymer volume fractions and inter-particle interactions between the polymer and the penetrating solutes. This nontrivial phenomenon is triggered by a competition between solute partitioning [1-3] and diffusion [2]. Throughout a wide range of parameter space of the solvent quality, solute coupling, and gel volume fraction, a rich topology of the partitioning is found. The solutes' diffusivity is highly correlated to gel structures, resulting in a drastically nonmonotonous permeability. Possible applications to hydrogel based devices such as responsive nanoreactors for catalysis [2,4] are discussed.
[1] W. K. Kim et al, Macromolecules 50, 6227 (2017). [2] R. Roa et al, ACS Catalysis 7, 5604 (2017). [3] M. Kanduč et al, Phys. Chem. Chem. Phys. 19, 5906 (2017). [4] S. Wu et al, Angewandte Chemie 51, 2229 (2012).