Seminar : Alexej Jerschow (Department of Chemistry, New York University) – 10/09/2021 at 2pm

Publié le : 23/08/2021

Seminar : Alexej Jerschow (Department of Chemistry, New York University)

NMR spectroscopy and molecular dynamics as probes for structural and dynamic properties

Friday 10 September 2021 at 2pm (online and in room 32-42.101)


NMR spectroscopy has a long history of providing detailed information about structure and dynamics in fields ranging from materials sciences to physiology and medicine. In the context of electrolytes and battery research, for example, spectroscopy and imaging have provided a means of identifying transport and redox processes in cells, as well as Li-dendrite growth.

Parameters extracted from NMR spectroscopy that provide microscopic information are typically chemical shifts (small changes in resonance frequencies), as well as coupling constants, but dynamic information is frequently provided by relaxation rate constants, which govern the speed with which the system relaxes to equilibrium conformations. All these parameters can also be incorporated into imaging techniques, and can thereby be used to offer new MRI image contrast mechanisms.

This presentation will provide an overview of NMR spectroscopy and imaging applications in a range of fields, including the Li-ion battery field, but will also touch upon work on identifying and calculating NMR relaxation properties in combination with molecular dynamics and ab initio simulations, which can become an important component in identifying underlying dynamical properties. The latter topic will include the study of lithium ions in solution, but also the study of nuclear spin singlet states, which have been shown to be potential porters of long-time information storage.

The figure illustrates the extraction of chemical shift anisotropy information for use in calculating experimentally observable nuclear spin singlet lifetimes.