Monte Carlo simulation of total radial distribution functions for interlayer water in Li-, Na-, and K-montmorillonite hydrates
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.
- Research Organization:
- Lawrence Berkeley National Lab., CA (US)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC03-76SF00098
- OSTI ID:
- 20075905
- Journal Information:
- Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical, Vol. 104, Issue 19; Other Information: PBD: 18 May 2000; ISSN 1089-5647
- Country of Publication:
- United States
- Language:
- English
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