(551a) Molecular Simulations of Zeolitic Nanotubes in Aqueous Environments

The last several decades have seen an explosion in the understanding of nanomaterials and their applications: from 1-dimensional structures such as carbon nanotubes for sensing, to bulk materials that present nanoscale features that can be used as catalytic or adsorption sites, such as zeolites. A new development in materials synthesis now allows the combination of these two types of structures. Single-walled zeolitic nanotubes present the 1-dimensional structure of a carbon nanotube along with the regular nanoscale features of a zeolite membrane. We present the first simulations of these structures in aqueous solutions and verify that the deformation of the zeolite pores due to the curvature of the crystal lattice does not eliminate their sieving properties. These molecular structures have the potential to be impactful in a number of applications, but a fundamental understanding of how their new structure effects their adsorption and transport properties is critical to realizing their widespread use.