Molecular Understanding of Membranes for the Water-Energy Nexus in the Exascale Realm*

Polymeric membranes are used for a large variety of clean energy, medical, and environmental applications. Their use remains limited by tradeoffs of permeability, selectivity and longevity. A fundamental paradigm shift from a descriptive continuum approach to a predictive atomic and molecular level understanding of ion transport is essential for transformative progress to programable smart membranes. The need to control the interrelation of membrane structure, dynamics, transport and stability over a wide range of length and time scales is in the core of design of new membranes. Here we will present molecular dynamics simulation results that depict the structured motion and transport in polymeric membranes that consists of units, or blocks, with different chemical structures, tailored into a macromolecule with targeted roles. The impact of fundamentals that underline the structure/processing/properties relations that will be attained through exascale computing will be discussed.