PI: Randall T. Cygan, Org. 6118
PM: Wendy Cieslak, Org. 1110

(Energy and Infrastructure Assurance/Water Safety, Security, and Sustainability
Chemical and Earth Sciences
Materials Science and Technology/Materials Science for Nanotechnology
Science and Technology Strategic Objectives/Innovative Science)

We propose a multifaceted fundamental research program to develop basic understanding of structure, transport, and chemistry of water near surfaces and in confined spaces. Using Sandia’s state-of-the-art computational infrastructure and experimental capabilities, we will conduct a science-based study aimed at improved membranes for water treatment, more effective microfluidic sensor systems, and identification of parameters that control biocompatibility and biofouling.

We will address the mechanisms that control the behavior of water in nano-channels, including effects of wall composition, geometry, dynamics of dissolved impurities, and the influence of externally controllable parameters (temperature, electric fields, etc.). Success will directly impact, for example, the design and fabrication of improved bulk and membrane materials for removal of toxics and minerals/salts from impure water and the efficiency of chemical separations for sensor applications. Key areas of research will include ion-hydration energetics, the role of water in ion transport, ion partitioning or exclusion, and ion-water pore structure. Because the phenomena of interest occur in nanoscale-confined spaces—non-trivial to address experimentally and theoretically—the interplay between synthesis and validation will be of high value, and we therefore expect to strongly focus on developing advanced diagnostic tools.

Our initiative emphasizes a cross-laboratory, multidisciplinary approach, ranging from theory, synthesis, characterization, validation, and applications-orientation, to scale-up and commercialization. The highly experienced team will be led by Feibelman, Org. 1114 (modeling water on surfaces), Bunker, Org. 8331 (microfluidics), Nenoff, Org. 6245 (inorganic microporous matter), Brinker, Org. 1002 (functionalized amorphous microporous matter), and Cygan, Org. 6118 (modeling of water confined in pores).

FY06: $950K
FY07: $950K
FY08: $950K