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NMR relaxation time and electric field gradient fluctuations

NMR (Nuclear Magnetic Relaxation) relaxometry is a powerful tool to explore the structure and dynamics of liquids. We use molecular simulation to analyze the fluctuations of the electric field gradient experienced by nuclei, that determine the NMR relaxation times T₁ and T₂ of quadrupolar nuclei. More specifically, we are interested in the dynamics of water around alkaline and alkaline earth cations, as well as ion dynamics in silicate glasses.

• Funding : ENS
• PHENIX : Mathieu Salanne, Antoine Carof
• Collaborations : Thibault Charpentier (CEA)

Selected publications
 Accurate Quadrupolar NMR Relaxation Rates of Aqueous Cations from Classical Molecular Dynamics
A. Carof, M. Salanne, T. Charpentier et B. Rotenberg, J. Phys. Chem. B, 118, 13252 (2014).
 On the microscopic fluctuations driving the NMR relaxation of quadrupolar ions in water
A. Carof, M. Salanne, T. Charpentier, B. Rotenberg, J. Chem. Phys., 143, 194504 (2015).

Charge fluctuations in capacitors

Charge fluctuations in a capacitor, if one knows how to interpret them, encode informations on the microscopic structure and dynamics of the electrode-electrolyte interface. We have recently demonstrated the interest of analyzing these fluctuations in molecular simulations to compute the differential capacitance and to investigate the evolution of the interface with applied voltage. This opens a wide range of perspectives and we would like to develop this approach for various problems in the next years.

• Funding : ANR, France-Berkeley Fund
• PHENIX : M. Salanne
• Collaborations : David Chandler (Berkeley), Paul Madden (Oxford), Céline Merlet (Cambridge), David Limmer (Princeton), Rene van Roij (Utrecht)

Selected publications
 Charge Fluctuations in Nanoscale Capacitors
D.T. Limmer, C. Merlet, M. Salanne, D. Chandler, P.A. Madden, R. van Roij et B. Rotenberg , Phys. Rev. Lett., 111, 106102 (2013)
 The Electric Double Layer Has a Life of Its Own
C. Merlet, D.T. Limmer, M. Salanne, R. van Roij, P.A. Madden, D. Chandler et B. Rotenberg, J. Phys. Chem. C, 118, 12891 (2014).

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