Karabanov, A., G. Kwiatkowski, and W. Köckenberger, Spin dynamic simulations of solid effect DNP: the role of the relaxation superoperator. Mol. Phys., 2014: p. 1-17.
Relaxation plays a crucial role in the spin dynamics of dynamic nuclear polarisation. We review here two different strategies that have recently been used to incorporate relaxation in models to predict the spin dynamics of solid effect dynamic nuclear polarisation. A detailed explanation is provided on how the Lindblad?Kossakowski form of the master equation can be used to describe relaxation in a spin system. Fluctuations of the spin interactions with the environment as a cause of relaxation are discussed and it is demonstrated how the relaxation superoperator acting in Liouville space on the density operator can be derived in the Lindblad?Kossakowski form by averaging out non-secular terms in an appropriate interaction frame. Furthermore we provide a formalism for the derivation of the relaxation superoperator starting with a choice of a basis set in Hilbert space. We show that the differences in the prediction of the nuclear polarisation dynamics that are found for certain parameter choices arise from the use of different interaction frames in the two different strategies. In addition, we provide a summary of different relaxation mechanisms that need to be considered to obtain more realistic spin dynamic simulations of solid effect dynamic nuclear polarisation.
Role of Electron Spin Dynamics on Solid-State Dynamic Nuclear Polarization Performance
From The DNP-NMR Blog:
Role of Electron Spin Dynamics on Solid-State Dynamic Nuclear Polarization Performance
Siaw, T.A., et al., Role of Electron Spin Dynamics on Solid-State Dynamic Nuclear Polarization Performance. Phys. Chem. Chem. Phys., 2014.
http://dx.doi.org/10.1039/C4CP02013H
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06-20-2014 08:14 PM
Static (1)H dynamic nuclear polarization with the biradical TOTAPOL: a transition between the solid effect and the cross effect
From The DNP-NMR Blog:
Static (1)H dynamic nuclear polarization with the biradical TOTAPOL: a transition between the solid effect and the cross effect
Shimon, D., et al., Static (1)H dynamic nuclear polarization with the biradical TOTAPOL: a transition between the solid effect and the cross effect. Phys Chem Chem Phys, 2014. 16(14): p. 6687-99.
http://www.ncbi.nlm.nih.gov/pubmed/24585094
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06-04-2014 03:22 PM
The Role of the Interaction Frame in the Theoretical Description of Solid Effect Dynamic Nuclear Polarization
From The DNP-NMR Blog:
The Role of the Interaction Frame in the Theoretical Description of Solid Effect Dynamic Nuclear Polarization
Kwiatkowski, G., A. Karabanov, and W. Köckenberger, The Role of the Interaction Frame in the Theoretical Description of Solid Effect Dynamic Nuclear Polarization. Israel Journal of Chemistry, 2014. 54(1-2): p. 184-195.
http://dx.doi.org/10.1002/ijch.201300125
The interplay between the solid effect and the cross effect mechanisms in solid state 13C DNP at 95 GHz using trityl radicals
From The DNP-NMR Blog:
The interplay between the solid effect and the cross effect mechanisms in solid state 13C DNP at 95 GHz using trityl radicals
Banerjee, D., et al., The interplay between the solid effect and the cross effect mechanisms in solid state 13C DNP at 95 GHz using trityl radicals. J. Magn. Reson., 2013. 230(0): p. 212-219.
http://dx.doi.org/10.1016/j.jmr.2013.02.010
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05-07-2013 12:31 AM
Effect of glassy modes on electron spin–lattice relaxation in solid ethanol
From the The DNP-NMR Blog:
Effect of glassy modes on electron spin–lattice relaxation in solid ethanol
Merunka, D., et al., Effect of glassy modes on electron spin–lattice relaxation in solid ethanol. J. Magn. Reson., 2013. 228(0): p. 50-58.
http://www.ncbi.nlm.nih.gov/pubmed/23357426
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04-15-2013 08:52 AM
Challenges in numerical simulations of solid-state NMR experiments: Spin exchange pulse sequences.
Challenges in numerical simulations of solid-state NMR experiments: Spin exchange pulse sequences.
Challenges in numerical simulations of solid-state NMR experiments: Spin exchange pulse sequences.
Solid State Nucl Magn Reson. 2011 Feb 1;
Authors: Vosegaard T
While simulations are essential for interpretation of solid-state NMR experiments, large spin systems involved in e.g. spin-diffusion experiments and/or dynamic effects like chemical exchange pose great challenges for the numerical simulations, where we typically want to include effects of...
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Journal club
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02-19-2011 06:02 PM
[NMR paper] A 31P-NMR spin-lattice relaxation and 31P[1H] nuclear Overhauser effect study of soni
A 31P-NMR spin-lattice relaxation and 31P nuclear Overhauser effect study of sonicated small unilamellar phosphatidylcholine vesicles.
http://www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--linkinghub.elsevier.com-ihub-images-PubMedLink.gif Related Articles A 31P-NMR spin-lattice relaxation and 31P nuclear Overhauser effect study of sonicated small unilamellar phosphatidylcholine vesicles.
Biochim Biophys Acta. 1992 Feb 17;1104(1):137-46
Authors: Tauskela JS, Thompson M
The motional properties of the inner and outer monolayer headgroups of...
Spin dynamic simulations of solid effect DNP: the role of the relaxation superoperator
Linear Mode
