Water Dynamics in Hectorite Clays: Infuence of Temperature Studied by Coupling Neutron Spin Echo and Molecular Dynamics

Citations Over TimeTop 1% of 2011 papers

Abstract

Within the wider context of water behavior in soils, and with a particular emphasis on clays surrounding underground radioactive waste packages, we present here the translational dynamics of water in clays in low hydrated states as studied by coupling molecular dynamics (MD) simulations and quasielastic neutron scattering experiments by neutron spin echo (NSE). A natural montmorillonite clay of interest is modeled by a synthetic clay which allows us to understand the determining parameters from MD simulations by comparison with the experimental values. We focus on temperatures between 300 and 350 K, i.e., the range relevant to the highlighted application. The activation energy Ea experimentally determined is 6.6 kJ/mol higher than that for bulk water. Simulations are in good agreement with experiments for the relevant set of conditions, and they give more insight into the origin of the observed dynamics.

Related Papers

• → Hydration of Na+, Ni2+, and Sm3+in the Interlayer of Hectorite: A Quasielastic Neutron Scattering Study(2009)19 cited
• → Molecular dynamics in liquid cyclopropane - I. — Self-diffusion Measurements by Quasielastic Neutron Scattering and N.M.R. Spin Echo(1977)22 cited
• → Quasielastic Neutron Spin-Echo Spectroscopy(1981)4 cited
• → A Morphological Study of Selected Synthetic Clays by Electron Microscopy(1968)2 cited
• → Dynamic study of N’N-dimethylparanitroaniline encapsulated in silicalite-1 matrix using neutron spin-echo spectroscopy(2010)1 cited