Multi-nuclear, experimental NMR spectroscopy can provide significant insight into the behavior of ions and fluid species on solid surfaces and in the interlayer galleries of layer structure materials. Investigating the effects of variable temperature, water content, and solid composition are typically essential. It is often difficult, however, to uniquely interpret the spectra in terms of structure and dynamics. Because the interaction of these species with each other and with the solid structure of the base material is often dominated by Coulombic and H-bond interactions, computational molecular modeling at near-ambient temperatures (often using molecular dynamics [MD] methods) can be of great assistance in interpreting the experimental results. Solid surfaces and the interlayers of layer structure materials are typically statically and dynamically disordered, and classical diffraction methods rarely provide high quality structures for them. Spectroscopic methods, then, are often the experimental approach of choice. This talk will discuss examples of how experimental NMR and molecular modeling can work together to provide otherwise unobtainable insight into the structure and dynamic behavior of fluid species and ions at solid surfaces and in interlayer galleries. Examples will include results for layer double hydroxides and expandable clay minerals (smectites), including recent MAS NMR studies of cations, H2O, CO2, and CH4 at elevated pressures and temperatures.

NMR spectroscopy and computational molecular modeling of the structure and dynamics of layer structure materials

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.