We study the hexagonal and bicontinuous cubic phases of lyotropic liquid crystal (LLC) membrane systems atomistically using molecular dynamics simulations. LLC's are a class of nanostructured materials that can be modified, assembled and crosslinked into stable membranes with uniform sized pores which can perform solute specific separations and offer the ability to control pore architecture at the atomic lengthscale. Pore diameters on the order of 1 nm make LLC membranes well-suited for aqueous separations such as desalination and biorefinement. A molecular model which is consistent with experimentally measured structural features and material properties can provide a link between monomer structure and macroscopic separation performance. We have used simulations with experimental data to create such a model. We've matched X-ray diffraction (XRD) patterns generated from equilibrated atomistic molecular dynamics simulation trajectories to experimental 2D wide angle X-ray scattering (WAXS) patterns in order to gain a detailed picture of the LLC membrane nanopores. We will present the transport rates and mechanisms of a range of solutes with various charges and hydrodynamic radii. With a clear understanding of mechanisms of transport in these complex self-assembled systems, one can choose monomers to achieve specific separation goals. We use this information to draw correlations between pore structure and selective preferences. These studies will help guide monomer choice for separation-specific objectives.

Influence of pore structure on transport in lyotropic liquid crystal membranes

256th National Meeting (2018)

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