Separation of components of a 1H NMR composite signal by nutation experiments under low amplitude radio-frequency fields. Application to the water signal in clays

Trausch, Grégory; Canet, Daniel; Cadène, Anthony; Turq, Pierre

doi:10.1016/j.cplett.2006.11.043

Cited by 12 publications

(12 citation statements)

References 12 publications

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“…The correlation functions AIS, ACS, BIS and BCS are defined by Eqs. (6) and (7). The inset illustrates the quantitative agreement between the simulation results for AIS and BIS and Eq.…”

Section: Fig 11supporting

confidence: 56%

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Structure and dynamics of water at a clay surface from molecular dynamics simulation

Marry

Rotenberg

Turq

2008

Phys. Chem. Chem. Phys.

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We report a molecular dynamics study of the structure and dynamics of water at a clay surface. The negative charge of the surface and the presence of surface oxygen atoms perturbs water over two to three molecular layers, while the nature of the counterions (Na(+)or Cs(+)) has only a small effect. In the first molecular layer, approximately half of the water molecules are H-bonded to the surface. We also analyze the H-bond network between surface water molecules. The diffusion of water molecules along the surface is slowed down compared to the bulk case. As far as the orientational order and dynamics of the water dipole are concerned, only the component normal to the clay surface is perturbed. We investigate the surface H-bond formation and dissociation dynamics and their coupling to the release of molecules from the first molecular layer. We introduce a simple kinetic model in the spirit of Luzar and Chandler [Nature, 1996, 379, 55] to allow for a comparison with bulk water dynamics. This model semi-quantitatively reproduces the molecular simulation results and suggests that H-bond formation is faster with the surface than in the bulk, while H-bond dissociation is slower.

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“…The correlation functions AIS, ACS, BIS and BCS are defined by Eqs. (6) and (7). The inset illustrates the quantitative agreement between the simulation results for AIS and BIS and Eq.…”

Section: Fig 11supporting

confidence: 56%

“…Only molecules that never leave the surface layer between 0 and t are considered in ACS(t) and BCS(t) defined by Eqs. (6) and (7). Simulation results (symbols) are compared to the predictions of the two-state model described in the text (lines) with rate values: k1 = 0.15 ps −1 , k−1 = 0.07 ps −1 and k0 = 0.09 ps −1 .…”

Section: Fig 12mentioning

confidence: 99%

Structure and dynamics of water at a clay surface from molecular dynamics simulation

Marry

Rotenberg

Turq

2008

Phys. Chem. Chem. Phys.

Self Cite

206

226

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“…The former refers to the entrance of water into the interlayer, while the latter involves the replacement of natural counterions like Na + in the clay interlayer by other ions initially in the aqueous solution in contact with the mineral, and the concomitant release of Na + in the solution (Slabaugh, 1954;Barrer et al, 1963;Martin and Laudelout, 1963;Fripiat et al, 1964;Robeyns et al, 1971;Maes and Cremers, 1978;Ewin et al, 1981;Dyer et al, 2000). The swelling properties of clays have been studied extensively, both experimentally (Weiss et al, 1990;Cases et al, 1992;Bérend et al, 1995;Michot et al, 2002;Ferrage et al, 2005;Rinnert et al, 2005;Trausch et al, 2006;Salles et al, 2008) and theoretically (Boek et al, 1995a,b;de Siqueira et al, 1997;Young and Smith, 2000;Hensen et al, 2001;Hensen and Smit, 2002;Whitley and Smith, 2004;Tambach et al, 2004;Liu and Lu, 2006;Smith et al, 2006;Tambach et al, 2006) and are now relatively well understood. In the context of the geological disposal of nuclear waste, it is particularly 0016-7037/$ -see front matter Ó 2009 Elsevier Ltd. All rights reserved.…”

Section: Introductionmentioning

confidence: 98%

On the driving force of cation exchange in clays: Insights from combined microcalorimetry experiments and molecular simulation

Rotenberg

Morel

Marry

et al. 2009

Geochimica et Cosmochimica Acta

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“…This feature has been exploited in various studies dealing with water in clays. [7][8][9][10][11] A nutation experiment consists of observing the motion of nuclear magnetization in the presence of a radiofrequency (rf) field B 1 applied continuously. Viewed from the so-called rotating frame (the frame rotating around the direction of the static magnetic field B 0 , at the frequency of the rf field), this motion is similar to precession as it is merely a rotation around the B 1 field which is stationary in the rotating frame.…”

Section: Introductionmentioning

confidence: 99%

Longitudinal relaxation rate measurements for different signals unveiled by nutation spectroscopy: Application to the characterization of two arrangements experienced by water in a clay network

Ferrari

Moyne

Canet

2021

Magnetic Reson in Chemistry

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Nutation consists in monitoring the motion of nuclear magnetization under the application of a radiofrequency (rf) field. With an appropriate amplitude of the rf field, the nutation frequency depends on the NMR relaxation times. This property offers the possibility of differentiating species having the same Larmor frequency but differing by their relaxation times. This may occur for the composite proton NMR signal of water in complex systems. Separate nutation signals are thus observed with the possibility of measuring their longitudinal relaxation times by simply applying a saturation hard pulse, followed by an evolution interval, prior to the nutation sequence. This novel experiment has been used for studying the two sites existing for water in two kaolinite samples (one hydrated after stabilization of several months and the other nonhydrated). It turns out that water in these two sites differs essentially by its transverse relaxation time. Moreover, recovery is surprisingly biexponential for these two signals. A proper analysis of results obtained by this saturationrecovery nutation experiment provides not only the specific longitudinal relaxation rates of water in these two sites but also information about the averaging which occurs at long evolution times. This is discussed with regard of the structure and organization of the clay network. In particular, from relaxation rates at short evolution times, it is shown that this network is mainly constituted of ordered platelets, with a relatively weak proportion of randomly distributed platelets.

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Separation of components of a 1H NMR composite signal by nutation experiments under low amplitude radio-frequency fields. Application to the water signal in clays

Cited by 12 publications

References 12 publications

Structure and dynamics of water at a clay surface from molecular dynamics simulation

Structure and dynamics of water at a clay surface from molecular dynamics simulation

On the driving force of cation exchange in clays: Insights from combined microcalorimetry experiments and molecular simulation

Longitudinal relaxation rate measurements for different signals unveiled by nutation spectroscopy: Application to the characterization of two arrangements experienced by water in a clay network

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