Hostname: page-component-cd9895bd7-gxg78 Total loading time: 0 Render date: 2024-12-25T19:04:10.855Z Has data issue: false hasContentIssue false
  • English
  • Français

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
Rights & Permissions [Opens in a new window]

Abstract

Core share and HTML view are not available for this content. However, as you have access to this content, a full PDF is available via the ‘Save PDF’ action button.

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

References

Allen, M.P. and Tildesley, D.J., 1987 Computer simulation of liquids Oxford Clarendon Press 156–159.Google Scholar
Bérend, I. Cases, J.-M. François, M. Uriot, J.-P. Michot, L. Masion, A. and Thomas, F., 1995 Mechanisms of adsorption and desorption of water vapor by homoionic mont-morillonites: 2. The Li+, Na+, K+, Rb+, and Cs+-exchanged forms Clays and Clay Minerals 43 324–336 10.1346/CCMN.1995.0430307.CrossRefGoogle Scholar
Beveridge, D.L. Mezei, M. Mehrotra, P.K. Marchese, F.T. Ravishanker, G. Vasu, T. Swaminathan, S., Haile, J.M. and Mansoori, G.A., 1983 Monte Carlo computer simulation studies of the equilibrium properties and structure of liquid water Molecular-Based Study of Fluids Washington American Chemical Society 297–351 10.1021/ba-1983-0204.ch013.CrossRefGoogle Scholar
Boek, E.S. Coveney, P.V. and Skipper, N.T., 1995 Molecular modeling of clay hydration: A study of hysteresis loops in the swelling curves of sodium montmorillonite Langmuir 11 4629–4631 10.1021/la00012a008.CrossRefGoogle Scholar
Boek, E.S. Coveney, P.V. and Skipper, N.T., 1995 Monte Carlo molecular modeling studies of hydrated Li-, Na-, and K-smectites. Understanding the role of potassium as a clay swelling inhibitor Journal of the American Chemical Society 117 12608–12617 10.1021/ja00155a025.CrossRefGoogle Scholar
Calvet, R., 1972 Adsorption de l’eau sur les argiles: Etude de l’hydratation de la montmorillonite Bulletin de la Societé Chimique de France 1972 8 3097–3104.Google Scholar
Cebula, D.J. Thomas, R.K. and White, J.W., 1980 Small angle neutron scattering from dilute aqueous dispersions of clay Journal of the Chemical Society, Faraday Transactions I 76 314–321 10.1039/f19807600314.CrossRefGoogle Scholar
Chang, F-RC Skipper, N.T. and Sposito, G., 1995 Computer simulation of interlayer molecular structure in sodium montmorillonite hydrates Langmuir 11 2734–2741 10.1021/la00007a064.CrossRefGoogle Scholar
Chang, F-RC Skipper, N.T. and Sposito, G., 1997 Monte Carlo and molecular dynamics simulations of interfacial structure in lithium-montmorillonite hydrates Langmuir 13 2074–2082 10.1021/la9603176.CrossRefGoogle Scholar
Chang, F-RC Skipper, N.T. and Sposito, G., 1998 Monte Carlo and molecular dynamics simulations of electrical double-layer structure in potassium-montmorillonite hydrates Langmuir 14 1201–1207 10.1021/la9704720.CrossRefGoogle Scholar
Enderby, J.E., 1983 Neutron scattering from ionic solutions Annual Review of Physical Chemistry 34 155–185 10.1146/annurev.pc.34.100183.001103.CrossRefGoogle Scholar
Enderby, J.E. and Neilson, G.W., 1981 The structure of electrolyte solutions Reports on Progress in Physics 44 593–653 10.1088/0034-4885/44/6/001.CrossRefGoogle Scholar
Fu, M.H. Zhang, Z.Z. and Low, P.F., 1990 Changes in the properties of a montmorillonite-water system during the adsorption and desorption of water. Hysteresis Clays and Clay Minerals 38 485–492 10.1346/CCMN.1990.0380504.CrossRefGoogle Scholar
Hawkins, R.K. and Egelstaff, P.A., 1980 Interfacial water structure in montmorillonite from neutron diffraction experiments Clays and Clay Minerals 28 19–28 10.1346/CCMN.1980.0280103.CrossRefGoogle Scholar
Karaborni, S. Smit, B. Heidug, W. Urai, J. and van Oort, E., 1996 The swelling of clays: Molecular simulations of the hydration of montmorillonite Science 271 1102–1104 10.1126/science.271.5252.1102.CrossRefGoogle Scholar
Kusalik, P.G. and Svishchev, I.M., 1994 The spatial structure in liquid water Science 265 1219–1221 10.1126/science.265.5176.1219.CrossRefGoogle ScholarPubMed
Matsuoka, O. Clementi, E. and Yoshimine, M., 1976 CI study of the water dimer potential surface Journal of Chemical Physics 64 1351–1361 10.1063/1.432402.CrossRefGoogle Scholar
Mezei, M. and Beveridge, D.L., 1981 Monte Carlo studies of the structure of dilute aqueous solutions of Li+, Na+, K+, F−, and Cl− Journal of Chemical Physics 74 6902–6910 10.1063/1.441101.CrossRefGoogle Scholar
Neilson, G.W. and Enderby, J.E., 1989 The coordination of metal ions Advances in Inorganic Chemistry 34 195–217 10.1016/S0898-8838(08)60017-3.CrossRefGoogle Scholar
Ohtaki, H. and Radnai, T., 1993 Structure and dynamics of hydrated ions Chemical Reviews 93 1157–1204 10.1021/cr00019a014.CrossRefGoogle Scholar
Posner, A.M. and Quirk, J.P., 1964 Changes in basal spacing of montmorillonite in electrolyte solutions Journal of Colloid Science 19 798–812 10.1016/0095-8522(64)90056-X.CrossRefGoogle Scholar
Powell, D.H. Tongkhao, K. Kennedy, S.J. and Slade, P.G., 1997 A neutron diffraction study of interlayer water in sodium Wyoming montmorillonite using a novel difference method Clays and Clay Minerals 45 290–294 10.1346/CCMN.1997.0450217.CrossRefGoogle Scholar
Skipper, N.T. and Neilson, G.W., 1989 X-ray and neutron diffraction studies on concentrated aqueous solutions of sodium nitrate and silver nitrate Journal of Physics: Condensed Matter 1 4141–4154.Google Scholar
Skipper, N.T. and Soper, AK JDC, 1991 The structure of interlayer water in vermiculite Journal of Chemical Physics 94 5751–5760 10.1063/1.460457.CrossRefGoogle Scholar
Skipper, N.T. Soper, A.K. and Smalley, M.V., 1994 Neutron diffraction study of calcium vermiculite: Hydration of calcium ions in a confined environment Journal of Physical Chemistry 98 942–945 10.1021/j100054a033.CrossRefGoogle Scholar
Skipper, N.T. Chang, F.R. and Sposito, G., 1995 Monte Carlo simulation of interlayer molecular structure in swelling clay minerals. 1. Methodology Clays and Clay Minerals 43 285–293 10.1346/CCMN.1995.0430303.CrossRefGoogle Scholar
Skipper, N.T. Sposito, G. and Chang, F.R., 1995 Monte Carlo simulation of interlayer molecular structure in swelling clay minerals. 2. Monolayer hydrates Clays and Clay Minerals 43 294–303 10.1346/CCMN.1995.0430304.CrossRefGoogle Scholar
Skipper, N.T. Smalley, M.V. Williams, G.D. Soper, A.K. and Thompson, C.H., 1995 Direct measurement of the electrical double-layer structure in hydrated lithium ver-miculite clays by neutron diffraction Journal of Physical Chemistry 99 14201–14204 10.1021/j100039a003.CrossRefGoogle Scholar
Slade, P.G. Quirk, J.P. and Norrish, K., 1991 Crystalline swelling of smectite samples in concentrated NaCl solutions in relation to layer charge Clays and Clay Minerals 39 234–238 10.1346/CCMN.1991.0390302.CrossRefGoogle Scholar
Soper, A.K. and Phillips, M.G., 1986 A new determination of the structure of water at 25°C Chemical Physics 107 47–60 10.1016/0301-0104(86)85058-3.CrossRefGoogle Scholar
Soper, A.K. Bruni, F. and Ricci, M.A., 1997 Site-site pair correlation functions of water from 25 to 400°C: Revised analysis of new and old diffraction data Journal of Chemical Physics 106 247–254 10.1063/1.473030.CrossRefGoogle Scholar
Zhang, Z.Z. and Low, P.F., 1989 Relation between the heat of immersion and the initial water content of Li-, Na-, and K-montmorillonite Journal of Colloid Interface Science 133 461–472 10.1016/S0021-9797(89)80057-8.CrossRefGoogle Scholar