Kucuk, S.E., et al., Molecular simulations for dynamic nuclear polarization in liquids: a case study of TEMPOL in acetone and DMSO. Phys Chem Chem Phys, 2015. 17(9): p. 6618-28.
A computational strategy for calibrating, validating and analyzing molecular dynamics (MD) simulations to predict dynamic nuclear polarization (DNP) coupling factors and relaxivities of proton spins is presented. Simulations of the polarizing agent TEMPOL in liquid acetone and DMSO are conducted at low (infinite dilution) and high (1 M) concentrations of the free radical. Because DNP coupling factors and relaxivities are sensitive to the time scales of the molecular motions, the MD simulations are calibrated to reproduce the bulk translational diffusion coefficients of the pure solvents. The simulations are then validated by comparing with experimental dielectric relaxation spectra, which report on the rotational dynamics of the molecular electric dipole moments. The analysis consists of calculating spectral density functions (SDFs) of the magnetic dipole-dipole interaction between the electron spin of TEMPOL and nuclear spins of the solvent protons. Here, MD simulations are used in combination with an analytically tractable model of molecular motion. While the former provide detailed information at relatively short spin-spin distances, the latter includes contributions at large separations, all the way to infinity. The relaxivities calculated from the SDFs of acetone and DMSO are in excellent agreement with experiments at 9.2 T. For DMSO we calculate a coupling factor in agreement with experiment while for acetone we predict a value that is larger by almost 50%, suggesting a possibility for experimental improvement.
Hybrid polarizing solids for pure hyperpolarized liquids through dissolution dynamic nuclear polarization
From The DNP-NMR Blog:
Hybrid polarizing solids for pure hyperpolarized liquids through dissolution dynamic nuclear polarization
Gajan, D., et al., Hybrid polarizing solids for pure hyperpolarized liquids through dissolution dynamic nuclear polarization. Proc. Nat. Aca. Sci. USA, 2014. 111(41): p. 14693-14697.
http://www.pnas.org/content/111/41/14693.abstract
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11-12-2014 03:02 PM
TEMPOL as a polarizing agent for dynamic nuclear polarization of aqueous solutions
From The DNP-NMR Blog:
TEMPOL as a polarizing agent for dynamic nuclear polarization of aqueous solutions
Gafurov, M., TEMPOL as a polarizing agent for dynamic nuclear polarization of aqueous solutions. Magn. Reson. Solids., 2013. 15: p. 13103.
http://mrsej.ksu.ru/contents.html#13103
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05-03-2013 02:26 PM
Analysis of sensitivity enhancement by dynamic nuclear polarization in solid-state NMR: a case study of functionalized mesoporous materials
From The DNP-NMR Blog:
Analysis of sensitivity enhancement by dynamic nuclear polarization in solid-state NMR: a case study of functionalized mesoporous materials
Kobayashi, T., et al., Analysis of sensitivity enhancement by dynamic nuclear polarization in solid-state NMR: a case study of functionalized mesoporous materials. Phys Chem Chem Phys, 2013. 15(15): p. 5553-62.
http://www.ncbi.nlm.nih.gov/pubmed/23459985
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04-17-2013 08:15 PM
Analysis of sensitivity enhancement by dynamic nuclear polarization in solid-state NMR: a case study of functionalized mesoporous materials
From the The DNP-NMR Blog:
Analysis of sensitivity enhancement by dynamic nuclear polarization in solid-state NMR: a case study of functionalized mesoporous materials
Kobayashi, T., et al., Analysis of sensitivity enhancement by dynamic nuclear polarization in solid-state NMR: a case study of functionalized mesoporous materials. Phys Chem Chem Phys, 2013. 15(15): p. 5553-62.
http://www.ncbi.nlm.nih.gov/pubmed/23459985
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04-15-2013 08:52 AM
Dynamic nuclear polarization at high magnetic fields in liquids
Dynamic nuclear polarization at high magnetic fields in liquids
July 2012
Publication year: 2012
Source:Progress in Nuclear Magnetic Resonance Spectroscopy, Volume 64</br>
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Graphical abstract
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12-15-2012 09:51 AM
Dynamic nuclear polarization at high magnetic fields in liquids
Dynamic nuclear polarization at high magnetic fields in liquids
July 2012
Publication year: 2012
Source:Progress in Nuclear Magnetic Resonance Spectroscopy, Volume 64</br>
</br>
Graphical abstract
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12-01-2012 06:10 PM
Dynamic nuclear polarization at high magnetic fields in liquids
Dynamic nuclear polarization at high magnetic fields in liquids
Publication year: 2011
Source:Progress in Nuclear Magnetic Resonance Spectroscopy</br>
C. Griesinger, M. Bennati, H.M. Vieth, C. Luchinat, G. Parigi, P. Höfer, F. Engelke, S.J. Glaser, V. Denysenkov, T.F. Prisner</br>
Graphical Abstract
http://ars.sciencedirect.com/content/image/1-s2.0-S0079656511000689-fx1.jpg Graphical abstract Highlights
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03-09-2012 09:16 AM
Dynamic Nuclear Polarization at High Magnetic Fields in Liquids
Dynamic Nuclear Polarization at High Magnetic Fields in Liquids
Publication year: 2011
Source: Progress in Nuclear Magnetic Resonance Spectroscopy, Available online 4 November 2011</br>
C.*Griesinger, M.*Bennati, H.M.*Vieth, C.*Luchinat, G.*Parigi, ...</br>
Highlights
? High field Dynamic Nuclear Polarization spectrometers for liquid samples have been constructed, working at 7, 9.2 and 14 T, respectively. ? The field dependence of the Overhauser DNP efficiency has been measured experimentally for the first time up to a field of 9.2 T and compared with experimental results from...