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Monte Carlo Simulation of Interlayer Molecular Structure in Swelling Clay Minerals. 1. Methodology

Published online by Cambridge University Press:  28 February 2024

N. T. Skipper ,
Fang-Ru Chou Chang  and
Garrison Sposito
N. T. Skipper
Affiliation:
Department of Physics and Astronomy, University College, Gower Street, London WC1E 6BT, UK
Fang-Ru Chou Chang
Affiliation:
Department of Environmental Science, Policy, and Management, University of California, Berkeley, California 94720-3110
Garrison Sposito
Affiliation:
Department of Environmental Science, Policy, and Management, University of California, Berkeley, California 94720-3110
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Abstract

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Monte Carlo (MC) simulations of molecular structure in the interlayers of 2:1 Na-saturated clay minerals were performed to address several important simulation methodological issues. Investigation was focused on monolayer hydrates of the clay minerals because these systems provide a severe test of the quality and sensitivity of MC interlayer simulations. Comparisons were made between two leading models of the water-water interaction in condensed phases, and the sensitivity of the simulations to the size or shape of the periodically-repeated simulation cell was determined. The results indicated that model potential functions permitting significant deviations from the molecular environment in bulk liquid water are superior to those calibrated to mimic the bulk water structure closely. Increasing the simulation cell size or altering its shape from a rectangular 21.12 Å × 18.28 Å × 6.54 Å cell (about eight clay mineral unit cells) had no significant effect on the calculated interlayer properties.

Keywords

Clay-water systemsMonte Carlo simulationSwelling clays
Type
Research Article
Information
Clays and Clay Minerals , Volume 43 , Issue 3 , June 1995 , pp. 285 - 293
Copyright
Copyright © 1995, The Clay Minerals Society

References

Adams, D. J., 1993. On the use of the Ewald summation in computer simulation. J. Chem. Phys. 78: 2585–2590.CrossRefGoogle Scholar
Adams, D. J., and Dubey, G. S. 1987. Taming the Ewald sum in computer simulation of charged systems. J. Comput. Phys. 72: 156–176.CrossRefGoogle Scholar
Allan, D. C., and Teter, M. P. 1987. Nonlocal pseudopotentials in molecular-dynamical density-functional theory. Application to SiO2. Phys. Rev. Lett. 59: 1136–1139.CrossRefGoogle ScholarPubMed
Allen, M. P., and Tildesley, D. J. 1987. Computer Simulation of Liquids. Oxford: Clarendon Press, 110–139.Google Scholar
Bleam, W. F., 1993. Atomic theories of phyllosilicates. Rev. Geophys. 31: 51–73.Google Scholar
Bounds, D. G., 1985. A molecular dynamics study of the structure of water around the ions Li+, Na+, K+, Ca2+, Ni2+, and Cl–. Mol. Phys. 54: 1335–1355.CrossRefGoogle Scholar
Bounds, D. G., and Bounds, P. J. 1983. Potential surfaces derived from gradient calculations. New potentials for Li+/H2O, Na+/H2O, and K+/H2O. Mol. Phys. 50: 25–32.Google Scholar
Brindley, G. W., and Brown, G. 1980. Crystal Structures of Clay Minerals and their X-ray Identification. London: Mineralogical Society, 1–123.CrossRefGoogle Scholar
Clementi, E., 1976. Determination of Liquid Water Structure. Berlin: Springer-Verlag, 1–88.CrossRefGoogle Scholar
Corrungiu, G., and Clementi, E. 1992. Solvated water molecules and hydrogen-bridged networks in liquid water. J. Chem. Phys. 98: 2241–2249.Google Scholar
Delville, A., 1991. Modeling the clay-water interface. Langmuir 7: 547–555.Google Scholar
Delville, A., 1992. Structure of liquids at a solid interface: An application to the swelling of clay by water. Langmuir 8: 1796–1805.Google Scholar
Delville, A., and Sokolowski, S. 1993. Adsorption of vapor at a solid interface: A molecular model of clay wetting. J. Chem. Phys. 97: 6261–6271.CrossRefGoogle Scholar
Finney, J. L., Quinn, J. E., and Baum, J. O. 1986. The water dimer potential surface. Water Sci. Rev. 1: 93–170.Google Scholar
Giese, R. F., 1979. Hydroxyl orientations in 2: 1 phyllosilicates. Clays & Clay Miner. 27; 213–223.CrossRefGoogle Scholar
Hass, E. C., Mezey, P. J., and Plath, P. J. 1981. A nonempirical molecular orbital study on Lowenstein's rule and zeolite composition. J. Mol. Struc. 76: 389–399.Google Scholar
Jorgensen, W. L., Chandrasekhar, J., Madura, J. D., Impey, R. W., and Klein, M. L. 1983. Comparison of simple potential functions for simulating liquid water. J. Chem. Phys. 19: 926–935.Google Scholar
Karin, O. A., 1991. Simulation of an anion in water: Effect of ion polarizability. Chem. Phys. Lett. 184: 560–565.Google Scholar
Kistenmacher, H., Popkie, H., and Clementi, E. 1973. Study of the structure of molecular complexes. II. Energy surfaces for a water molecule in the field of a sodium or potassium cation. J. Chem. Phys. 58: 1689–1699.Google Scholar
Lasaga, A. C., 1992. Ab initio methods in mineral surface reactions. Rev. Geophys. 30: 269–303.CrossRefGoogle Scholar
Lee, C., Vanderbilt, D., Laasonen, K., Car, R., and Parrinello, M. 1992. Ab initio studies on high pressure phases of ice. Phys. Rev. Lett. 69: 462–465.Google Scholar
Lie, G. C., Clementi, E., and Yoshimine, M. 1976. Study of the structure of molecular complexes. XIII. Monte Carlo Simulation of liquid water with a configuration interaction pair potential. J. Chem. Phys. 64, 2314–2323.Google Scholar
Matsouka, O., Clementi, E., and Yoshimine, M. 1976. CI study of the water dimer potential surface. J. Chem. Phys. 64: 1351–1361.Google Scholar
Mooney, R. W., Keenan, A. G., and Wood, L. A. 1952. Adsorption of water vapor by montmorillonite. II. Effect of exchangeable ions and lattice swelling as measured by X-ray diffraction. J. Am. Chem. Soc. 74: 1371–1374.Google Scholar
Neilson, G. W., and Enderby, J. E. 1986. Water and Aqueous Solutions. Boston: Adam Hilger, 284 pp.Google Scholar
Newman, A. C. D., 1987. Chemistry of Clays and Clay Minerals. New York: Wiley, 1–128.Google Scholar
Newman, A. C. D., 1987. The interaction of water with clay mineral surfaces. In Chemistry of Clays and Clay Minerals. Newman, A. C. D., ed. New York: Wiley, 237–274.Google Scholar
Sauer, J., 1989. Molecular models in ab initio studies of solids and surfaces. Chem. Rev. 89: 199–255.Google Scholar
Sauer, J., Morgeneyer, C., and Schröder, K.-P. 1984. Transferable analytical potential based on nonempirical quantum chemical calculations (QPEM) for water-silica interactions. J. Phys. Chem. 88: 6375–6383.CrossRefGoogle Scholar
Skipper, N. T., 1992. MONTE User's Manual. Technical Report, Department of Chemistry, University of Cambridge, UK.Google Scholar
Skipper, N. T., Refson, K., and McConnell, J. D. C. 1989. Computer calculation of water-clay interactions using atomic pair potentials. Clay Miner. 24: 411–425.Google Scholar
Skipper, N. T., Soper, A. K., and McConnell, J. D. C. 1991a. The structure of interlayer water in vermiculite. J. Chem. Phys. 94: 5751–5760.Google Scholar
Skipper, N. T., Refson, K., and McConnell, J. D. C. 1991b. Computer simulation of interlayer water in 2: 1 clays. J. Chem. Phys. 94: 7434–7445.CrossRefGoogle Scholar
Skipper, N. T., Refson, K., and McConnell, J. D. C. Monte Carlo simulations of Mg- and Na-smectites. In Geochemistry of Clay-Pore Fluid Interactions. Manning, D. C., Hall, P. L., and Hughs, C. R., 1993 eds. London: Chapman and Hall, 40–59.Google Scholar
Smith, D. E., and Haynet, A. D. J. 1992. Structure and dynamics of water and aqueous solutions: The role of flexibility. J. Chem. Phys. 96: 8450–8459.Google Scholar
Spohr, E., and Heinzinger, K. 1988. Computer simulations of water and aqueous electrolyte solutions at interfaces. Electrochim. Acta 33: 1211–1222.CrossRefGoogle Scholar
Sposito, G., 1984. The Surface Chemistry of Soils. New York: Oxford University Press, 47–77.Google Scholar