Approaching Complex Scientific Problems with Nuclear Magnetic Resonance and Computational Chemistry

Karl T. Mueller
Laboratory Fellow, Physical and Computational Sciences Directorate, Pacific
Northwest National Laboratory, Richland, WA 99352
Professor, Department of Chemistry, Penn State University, University Park, PA

Nuclear magnetic resonance (NMR) is a powerful tool for investigating complex systems especially when we are fortunate enough to have sensitivity, selectivity, resolution, and available spectrometer time working in our favor. However, we are not always so fortunate. With many collaborative friends and colleagues, we are able to take both simple and complicated NMR experiments and apply them to solve difficult problems in materials and chemical sciences. My research teams at PNNL and Penn State have applied solid-­‐ and solution-­‐state NMR studies to problems in materials, energy, and environmental sciences, especially focusing on the nature of reactive sites on surfaces and solvation dynamics in battery electrolyte systems. Where sensitivity concerns are present, the use of nuclides such as 31P and 19F (or even 13C in enriched probe molecules) and the employment of methods such as “surface-­‐selective” cross-­‐polarization have provided quantification and identification of reactive sites. In addition, the use of pulsed-­‐field-­‐gradient diffusion methods for measuring translational motion reveals key features of ion solvation that control performance in multi-­‐component battery electrolytes. These ideas and
related NMR methods can then be used to probe dynamics or kinetics, and examples will be provided where the exceptional information content provided by NMR experiments, combined with both quantum chemical and classical molecular dynamics simulations, proves critical for addressing complex problems.