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research article

Numerical simulation of free evolution in solid-state nuclear magnetic resonance using low-order correlations in Liouville space

Dumez, Jean-Nicolas
•
Butler, Mark C.
•
Emsley, Lyndon  
2010
Journal of Chemical Physics

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 parallel to sigma parallel to(2), the norm-squared of the density matrix. (C) 2010 American Institute of Physics. [doi:10.1063/1.3505455]

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Type
research article
DOI
10.1063/1.3505455
Web of Science ID

WOS:000285477800011

Author(s)
Dumez, Jean-Nicolas
Butler, Mark C.
Emsley, Lyndon  
Date Issued

2010

Publisher

AMER INST PHYSICS

Published in
Journal of Chemical Physics
Volume

133

Issue

22

Article Number

224501

Editorial or Peer reviewed

REVIEWED

Written at

OTHER

EPFL units
LRM  
Available on Infoscience
January 8, 2015
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/110015
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