The design of simulations of free evolution in dipolar-coupled nuclear-spin systems using low-order correlations in Liouville space (LCL) is discussed, and a computational scheme relying on the Suzuki–Trotter algorithm and involving minimal memory requirements is described. The unusual nature of the approximation introduced by Liouville-space reduction in a spinning solid is highlighted by considering the accuracy of LCL simulations at different spinning frequencies, the quasiequilibria achieved by spin systems in LCL simulations, and the growth of high-order coherences in the exact dynamics. In particular, it is shown that accurate LCL simulations of proton spin diffusion occur in a regime where the reduced space excludes the coherences that make the dominant contribution to
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14 December 2010
Research Article|
December 09 2010
Numerical simulation of free evolution in solid-state nuclear magnetic resonance using low-order correlations in Liouville space
Jean-Nicolas Dumez;
Jean-Nicolas Dumez
Université de Lyon (CNRS/ENS Lyon/UCB Lyon1)
, Centre de RMN à très hauts champs, 5 rue de la Doua, 69100 Villeurbanne, France
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Mark C. Butler;
Mark C. Butler
a)
Université de Lyon (CNRS/ENS Lyon/UCB Lyon1)
, Centre de RMN à très hauts champs, 5 rue de la Doua, 69100 Villeurbanne, France
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Lyndon Emsley
Lyndon Emsley
b)
Université de Lyon (CNRS/ENS Lyon/UCB Lyon1)
, Centre de RMN à très hauts champs, 5 rue de la Doua, 69100 Villeurbanne, France
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a)
Present address: California Institute for Quantitative Biosciences, University of California, Berkeley, California 94720, USA.
b)
Author to whom correspondence should be addressed. Electronic mail: [email protected].
J. Chem. Phys. 133, 224501 (2010)
Article history
Received:
August 20 2010
Accepted:
October 05 2010
Citation
Jean-Nicolas Dumez, Mark C. Butler, Lyndon Emsley; Numerical simulation of free evolution in solid-state nuclear magnetic resonance using low-order correlations in Liouville space. J. Chem. Phys. 14 December 2010; 133 (22): 224501. https://doi.org/10.1063/1.3505455
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