Understanding the Nature of Nuclear Magnetic Resonance Relaxation by Means of Fast-Field-Cycling Relaxometry and Molecular Dynamics Simulations—The Validity of Relaxation Models
| Autor: | Ralf Ludwig, Philipp Honegger, Viviane Overbeck, Christian Schröder, Othmar Steinhauser, Esther Heid, Anne Strate, Marion Sappl, Andreas Appelhagen |
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| Rok vydání: | 2020 |
| Předmět: |
Physics
Relaxometry Relaxation (NMR) 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Interpretation (model theory) Molecular dynamics Nuclear magnetic resonance Trajectory General Materials Science Physical and Theoretical Chemistry Diffusion (business) 0210 nano-technology Dispersion (water waves) Magnetic dipole–dipole interaction |
| Zdroj: | The Journal of Physical Chemistry Letters. 11:2165-2170 |
| ISSN: | 1948-7185 |
| Popis: | Fast-field-cycling relaxometry is a nuclear magnetic resonance method growing in popularity; yet, theoretical interpretation is limited to analytical models of uncertain accuracy. We present the first study calculating fast-field-cycling dipolar coupling directly from a molecular dynamics simulation trajectory. In principle, the frequency-resolved dispersion contains both rotational and translational diffusion information, among others. The present joint experimental/molecular dynamics study demonstrates that nuclear magnetic resonance properties calculated from the latter reproduce measured dispersion curves and temperature trends faithfully. Furthermore, molecular dynamics simulations can verify interpretation model assumptions by providing actual diffusion coefficients and correlation times. |
| Databáze: | OpenAIRE |
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