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Monte Carlo Simulation of the Total Radial Distribution Function for Interlayer Water in Sodium and Potassium Montmorillonites

Published online by Cambridge University Press:  28 February 2024

Garrison Sposito ,
Sung-Ho Park  and
Rebecca Sutton
Garrison Sposito
Affiliation:
Earth Sciences Division, Mail Stop 90-1116, Lawrence Berkeley National Laboratory, Berkeley, California 94720-3110
Sung-Ho Park
Affiliation:
Earth Sciences Division, Mail Stop 90-1116, Lawrence Berkeley National Laboratory, Berkeley, California 94720-3110
Rebecca Sutton
Affiliation:
Earth Sciences Division, Mail Stop 90-1116, Lawrence Berkeley National Laboratory, Berkeley, California 94720-3110
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Abstract

Monte Carlo simulations based on tested water-water, cation-water, and water-clay potential functions were applied to calculate radial distribution functions for O-O, O-H and H-H spatial correlations in the interlayer region of the two-layer hydrates of Na- and K-montmorillonite. The simulated radial distribution functions then were used to compute the total radial distribution function for interlayer water, a physical quantity that can be determined experimentally by H/D isotopic-difference neutron diffraction. The simulated total radial distribution functions were compared with that for bulk liquid water, and with a total radial distribution function determined experimentally for the two-layer hydrate of Na-montmorillonite by Powell et al. (1997). This comparison suggested that water molecules in the two-layer hydrate of montmorillonite have nearest-neighbor configurations which differ significantly from the tetrahedral ordering of nearest neighbors that characterizes bulk liquid water.

Keywords

Adsorbed WaterMontmorilloniteNeutron DiffractionWater
Type
Research Article
Information
Clays and Clay Minerals , Volume 47 , Issue 2 , April 1999 , pp. 192 - 200
Copyright
Copyright © 1999, The Clay Minerals Society

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