Understanding the transport properties of water and salts in confined geometries of block copolymers is important for furthering the use of self-assembled morphologies for water purification applications. In this study, we used a coarse-grained model embedded within dissipative particle dynamics (DPD) mesoscale simulation approach to clarify the influence of morphology of self-assembly on the transport properties. We consider representative lamellae, cylinder, and gyroid morphologies resulting from the self-assembly of linear triblock copolymers, and present results for the local diffusivities and the structural characteristics of water and salt ions (Na<sup>+</sup> and Cl<sup>-</sup>) in such morphologies. Our results suggest that diffusivities of water and salt ions in the pores differ from those in the bulk, homogeneous conditions. Explicitly, under the confined conditions, the mobility of water and salt ions are shown to be perturbed by the interactions with water selective blocks. We present results for the influence of the morphology and the dimensions of the pores on the the structural and dynamical properties of water and salt ions.

Dynamic properties of water and salt ions in self-assembled morphologies of block copolymers

2019 Fall National Meeting

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