7 research outputs found
Anisotropic Features of Water and Ion Dynamics in Synthetic Na- and Ca-Smectites with Tetrahedral Layer Charge. A Combined Quasi-elastic Neutron-Scattering and Molecular Dynamics Simulations Study
The temperature- and orientation-dependent dynamics of
water molecules
and sodium or calcium cations confined in the interlayer space of
synthetic saponite with contrasting layer charge were analyzed through
the combination of three-axis neutron spectroscopy and molecular dynamics
(MD) simulation. We first show that it is possible to generate MD
simulated quasi-elastic spectra that are equivalent to the experimental
ones. As a consequence, the analysis of spectra in terms of Lorentzian
decomposition can be advantageously replaced by a direct exploitation
of MD results. We show that such strategy provides classical information
on the influence of clay crystal chemistry on water and ion dynamical
features as well as reliable additional information on (i) dynamics
associated to different types of water molecules (bonded or not to
interlayer cations) and (ii) interlayer cation dynamics. The same
strategy applied to data obtained at higher temperature provided further
confirmation of the validity of the atomic potentials used in simulations
while allowing the extraction of activation energies for water and
cations translational motions
Long-Time Dynamics of Confined Water Molecules Probed by <sup>2</sup>H NMR Multiquanta Relaxometry: An Application to Dense Clay Sediments
The structural and dynamical properties of water molecules
confined within dense clay sediment are investigated by <sup>2</sup>H NMR spectroscopy and multiquanta relaxometry. The relative contribution
of both quadrupolar and paramagnetic NMR relaxation mechanisms is
evaluated by carefully analyzing the variation of <sup>2</sup>H multiquanta
NMR relaxation rates as a function of the orientation of the clay
sediment within the static magnetic field. The same analysis is successfully
applied to <sup>2</sup>H multiquanta NMR spin-locking relaxation measurements,
significantly increasing the probed dynamical range. That procedure
leads to an accurate determination of the average residence time of
the water molecule confined within the interlamellar space of the
clay lamellae
Rivecourt_water-desorption
This file corresponds to an image sequence of neutron transmission images of a fossil wood during drying. The wood comes from Rivecourt (Parisian Basin, Oise, Paleogene
Angeac_water-desorption
This file corresponds to a sequence of neutron transmission images recorded on a fossil wood during drying. The wood comes from Angeac (Aquitanian basin, Cretaceous:Paleocene
Rivecourt_water-sorption
This file corresponds to a sequence of neutron transmission images recorded during humidification of a fossil wood sample coming from Rivecourt (Parisian Basin, France, paleogene
Angeac_water-sorption
This file corresponds to a sequence of neutron transmission images recorded during humidification of a fossil wood sample coming from Angeac (Aquitanian Basin, France, cretaceous:paleocene
Influence of Strong Confinement on the Structure and Dynamics of Liquids: a Study of the Clay/Water Interface Exploiting <sup>2</sup>H NMR Spectroscopy and Spin-Locking Relaxometry
<sup>2</sup>H NMR spectroscopy, multiquanta relaxation, and spin-locking
relaxometry are used to investigate the structural and dynamical properties
of water molecules confined within dense sediments of synthetic fluorohectorite.
As shown by the large residual splitting of the <sup>2</sup>H NMR
resonance line, water molecules confined in the interlamellar space
of the clay are strongly oriented to contact with the fluorinated
basal surface of the clay. Multiquanta relaxation measurements are
used to identify and quantify the contributions of the quadrupolar
and heteronuclear dipolar couplings by monitoring the NMR relaxation
of the confined water molecules. Finally, the average residence time
of the water molecules confined within the interlamellar space of
the clay platelets is quantified by detailed analysis of <sup>2</sup>H spin-locking relaxometry measurements. Thanks to the significant
contributions of both quadripolar and heteronuclear dipolar relaxation
mechanisms, <sup>2</sup>H spin-locking relaxation measurements probe
a broad dynamical range, by sampling angular velocities ranging between
10<sup>2</sup> and 3 Ă 10<sup>5</sup> rad/s