Titlebar

Export bibliographic data
Literature by the same author
plus on the publication server
plus at Google Scholar

 

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

Title data

Marry, Virginie ; Dubois, Emmanuelle ; Malikova, Natalie ; Durand-Vidal, Serge ; Longeville, Stéphane ; Breu, Josef:
Water Dynamics in Hectorite Clays : Infuence of Temperature Studied by Coupling Neutron Spin Echo and Molecular Dynamics.
In: Environmental Science & Technology. Vol. 45 (2011) Issue 7 . - pp. 2850-2855.
ISSN 0013-936X
DOI: https://doi.org/10.1021/es1031932

Abstract in another language

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 E, 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.

Further data

Item Type: Article in a journal
Refereed: Yes
Keywords: INTERLAYER STRUCTURE; DIFFUSION; SIMULATIONS; KAOLINITE; HYDRATION; ENERGETICS; MINERALS; SMECTITE; SPECTRA; LIQUIDS
Institutions of the University: Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Bioorganic Chemistry
Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Inorganic Chemistry I
Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Inorganic Chemistry I > Chair Inorganic Chemistry I - Univ.-Prof. Dr. Josef Breu
Result of work at the UBT: Yes
DDC Subjects: 500 Science > 540 Chemistry
Date Deposited: 19 Dec 2019 08:30
Last Modified: 19 Dec 2019 08:30
URI: https://eref.uni-bayreuth.de/id/eprint/53633