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Title: Monte Carlo simulation of total radial distribution functions for interlayer water in Li-, Na-, and K-montmorillonite hydrates

Abstract

Recent {sup 1}H/{sup 2}D isotopic-difference neutron diffraction experiments on interlayer water in the two-layer hydrates of Wyoming montmorillonite with Li{sup +} or Na{sup +} counterions have shown that the organization of the water molecules differs from that in the bulk liquid. Monte Carlo simulations were performed to investigate molecular mechanisms underlying these structural differences in terms of radial distribution functions for H-O and H-H spatial correlations. Simulations of the first-order difference total radial distribution function, G{sub H}(r), for interlayer water were in good agreement with published experimental data based on {sup 1}H/{sup 2}D isotopic-difference diffraction patterns for the two-layer hydrates of Na- and Li-montmorillonite. Detailed examination of the results showed that the H-O and H-H spatial correlations found among interlayer water molecules differ from those obtained in the bulk liquid. Moreover, O-O spatial correlations are longer-ranged than in the bulk liquid because of cation solvation effects. A Monte Carlo simulation of G{sub H}(r) for the two-layer hydrate of K-montmorillonite predicted differences from those of the other two montmorillonite hydrates that should be observable by neutron diffraction.

Authors:
;
Publication Date:
Research Org.:
Lawrence Berkeley National Lab., CA (US)
Sponsoring Org.:
USDOE
OSTI Identifier:
20075905
DOE Contract Number:  
AC03-76SF00098
Resource Type:
Journal Article
Journal Name:
Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical
Additional Journal Information:
Journal Volume: 104; Journal Issue: 19; Other Information: PBD: 18 May 2000; Journal ID: ISSN 1089-5647
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; MONTE CARLO METHOD; SMECTITE; MONTMORILLONITE; ALKALI METAL COMPOUNDS; MOLECULAR STRUCTURE; HYDRATES

Citation Formats

Park, S.H., and Sposito, G. Monte Carlo simulation of total radial distribution functions for interlayer water in Li-, Na-, and K-montmorillonite hydrates. United States: N. p., 2000. Web. doi:10.1021/jp993017g.
Park, S.H., & Sposito, G. Monte Carlo simulation of total radial distribution functions for interlayer water in Li-, Na-, and K-montmorillonite hydrates. United States. doi:10.1021/jp993017g.
Park, S.H., and Sposito, G. Thu . "Monte Carlo simulation of total radial distribution functions for interlayer water in Li-, Na-, and K-montmorillonite hydrates". United States. doi:10.1021/jp993017g.
@article{osti_20075905,
title = {Monte Carlo simulation of total radial distribution functions for interlayer water in Li-, Na-, and K-montmorillonite hydrates},
author = {Park, S.H. and Sposito, G.},
abstractNote = {Recent {sup 1}H/{sup 2}D isotopic-difference neutron diffraction experiments on interlayer water in the two-layer hydrates of Wyoming montmorillonite with Li{sup +} or Na{sup +} counterions have shown that the organization of the water molecules differs from that in the bulk liquid. Monte Carlo simulations were performed to investigate molecular mechanisms underlying these structural differences in terms of radial distribution functions for H-O and H-H spatial correlations. Simulations of the first-order difference total radial distribution function, G{sub H}(r), for interlayer water were in good agreement with published experimental data based on {sup 1}H/{sup 2}D isotopic-difference diffraction patterns for the two-layer hydrates of Na- and Li-montmorillonite. Detailed examination of the results showed that the H-O and H-H spatial correlations found among interlayer water molecules differ from those obtained in the bulk liquid. Moreover, O-O spatial correlations are longer-ranged than in the bulk liquid because of cation solvation effects. A Monte Carlo simulation of G{sub H}(r) for the two-layer hydrate of K-montmorillonite predicted differences from those of the other two montmorillonite hydrates that should be observable by neutron diffraction.},
doi = {10.1021/jp993017g},
journal = {Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical},
issn = {1089-5647},
number = 19,
volume = 104,
place = {United States},
year = {2000},
month = {5}
}