Cross-cutting analysis tools Preliminary report J. Murray Gibson Friday morning 03/05/2010

List of possible PRD’s In-situ and time resolved characterization Measure mechanisms and kinetics of capture and release in complex materials Characterize dynamics of molecular interactions at interfaces and surfaces Develop an infrastructure of methods to link observables to structure for complex, including non-crystalline, materials

In-situ and time resolved characterization Characterize the state of materials under gas, temperature, other conditions relevant to capture and release conditions. Links to user facilities. Also characterization to support synthesis. Follow development of self- assembly, such as nanostructures, during synthesis. Other examples? – Alex, Yves

Measure mechanisms and kinetics of capture and release in complex materials Develop methods for kinetics and mechanisms of capture and release in complex materials. Characterize the chemical processes in sufficient detail to understand mechanistic pathways. – Wendy

Characterize dynamics of molecular interactions at interfaces and surfaces Characterize dynamics of molecular interactions at interfaces. Develop spectroscopic, structural, physical and computational methods to determine the detailed interaction of gas molecules (e.g., H2, CO2, N2, CH4, NOx, SOx) with nanopores or surfaces of guest materials (organic, inorganic or hybrid) in various forms (crystalline, amorphous). – Yves, Alex

Develop an infrastructure of methods to link observables to structure for complex, including non-crystalline, materials Develop an infrastructure of methods to link observables to structure for complex, including non-crystalline, materials. Develop the conceptual tools to integrate multiple techniques and computational information into one ‘best fit’ for a complex structure. Implement these with a cyber infrastructure to make expertise in multiple methods accessible to guide real world synthesis. This can link to user facilities. – Philip

Other observations Several of these involve close interaction between experiment and theory/computation. This is an underlying need in all of the characterization science for complex materials. There may be cross-cutting needs in innovative synthesis methods. We aren’t sure it is in our mandate. But it isn’t clear that it is being captured appropriately in the individual groups. An example is the ability to nanostructure capture materials in membranes, solid sorbents and even in solvated NP liquids.