Simulating spin dynamics in organic solids under heteronuclear decoupling

Frantsuzov, Ilya; Ernst, Matthias; Brown, Steven P.; Hodgkinson, Paul

doi:10.1016/j.ssnmr.2015.05.003

Simulating spin dynamics in organic solids under heteronuclear decoupling

Frantsuzov, Ilya; Ernst, Matthias; Brown, Steven P.; Hodgkinson, Paul

Authors

Ilya Frantsuzov

Matthias Ernst

Steven P. Brown

Professor Paul Hodgkinson paul.hodgkinson@durham.ac.uk
Professor

Abstract

Although considerable progress has been made in simulating the dynamics of multiple coupled nuclear spins, predicting the evolution of nuclear magnetisation in the presence of radio-frequency decoupling remains challenging. We use exact numerical simulations of the spin dynamics under simultaneous magic-angle spinning and RF decoupling to determine the extent to which numerical simulations can be used to predict the experimental performance of heteronuclear decoupling for the CW, TPPM and XiX sequences, using the methylene group of glycine as a model system. The signal decay times are shown to be strongly dependent on the largest spin order simulated. Unexpectedly large differences are observed between the dynamics with and without spin echoes. Qualitative trends are well reproduced by modestly sized spin system simulations, and the effects of finite spin-system size can, in favourable cases, be mitigated by extrapolation. Quantitative prediction of the behaviour in complex parameter spaces is found, however, to be very challenging, suggesting that there are significant limits to the role of numerical simulations in RF decoupling problems, even when specialist techniques, such as state-space restriction, are used.

Citation

Frantsuzov, I., Ernst, M., Brown, S. P., & Hodgkinson, P. (2015). Simulating spin dynamics in organic solids under heteronuclear decoupling. Solid State Nuclear Magnetic Resonance, 70, 28-37. https://doi.org/10.1016/j.ssnmr.2015.05.003

Journal Article Type	Article
Acceptance Date	May 7, 2015
Publication Date	Sep 1, 2015
Deposit Date	May 13, 2015
Publicly Available Date	Jul 20, 2015
Journal	Solid State Nuclear Magnetic Resonance
Print ISSN	0926-2040
Publisher	Elsevier
Peer Reviewed	Peer Reviewed
Volume	70
Pages	28-37
DOI	https://doi.org/10.1016/j.ssnmr.2015.05.003

Files

Published Journal Article (Advance online version) (1.7 Mb)
PDF

Publisher Licence URL
http://creativecommons.org/licenses/by/4.0/

Copyright Statement
Advance online version © 2015 The Authors. Published by Elsevier Inc. This is an open access article under the CC BY license
(http://creativecommons.org/licenses/by/4.0/).