Hostname: page-component-848d4c4894-8kt4b Total loading time: 0 Render date: 2024-06-13T10:16:44.180Z Has data issue: false hasContentIssue false
  • English
  • Français

Molecular dynamics modelling of hydrated mineral interlayers and surfaces: structure and dynamics

Published online by Cambridge University Press:  05 July 2018

R. J. Kirkpatrick ,
A. G. Kalinichev  and
J. Wang
R. J. Kirkpatrick*
Affiliation:
Department of Geology, 1301 W. Green St., University of Illinois, Urbana, Il 61801, USA
A. G. Kalinichev
Affiliation:
Department of Geology, 1301 W. Green St., University of Illinois, Urbana, Il 61801, USA
J. Wang
Affiliation:
Department of Geology, 1301 W. Green St., University of Illinois, Urbana, Il 61801, USA
*
*E-mail: kirkpat@uiuc.edu
Get access Rights & Permissions [Opens in a new window]

Abstract

This paper reviews the results of recent molecular dynamics (MD) modelling studies of the interaction of water and solute species with mineral surfaces and their behaviour in mineral interlayers. Emphasis is on results for single and double hydroxide phases. Computational results are presented for water and anions in the interlayers of the Ca2Al, Mg2Al, and LiAl2 layered double hydroxides and on the surfaces of the Ca2Al phase. Detailed results for water on the (001) surface of brucite (Mg(OH)2) are presented and compared to published results for other phases. In all these cases, hydrogen bonding and the development of a hydrogen-bond network involving the H2O molecules and the solid substrate play very significant roles. The MD methods are especially effective for investigating the structure and dynamics of mineral-fluid interfaces and mineral interlayers, because they can be applied to systems containing hundreds to thousands of atoms and for extended durations of the order of nanoseconds.

Keywords

molecular modellingmineral interlayershydroxide phasesbrucitehydrogen bondingmineral-fluid interfaces
Type
Research Article
Information
Mineralogical Magazine , Volume 69 , Issue 3 , June 2005 , pp. 289 - 308
Copyright
Copyright © The Mineralogical Society of Great Britain and Ireland 2005

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

Footnotes

†

Present address: Department of Geology, University of California Davis, CA 95616, USA

References

Abraham, F.F. (1978) The interfacial density profile of a Lennard-Jones fluid in contact with a (100) Lennard-Jones wall and its relationship to idealized fluid/wall systems: A Monte Carlo simulation. Journal of Chemical Physics, 68, 3713–3716.CrossRefGoogle Scholar
Allen, M.P. and Tildesley, D.J. (1987) Computer Simulation of Liquids. Clarendon Press, Oxford, UK.Google Scholar
Andersen, M.D., Jakobsen, HJ. and Skibsted, J. (2002) Characterization of the alpha-beta phase transition in Friedels salt (Ca2Al(OH)6Ca.2H2O by variable temperature 27A1 NMR spectroscopy. Journal of Physical Chemistry A, 106, 6676–6682.CrossRefGoogle Scholar
Bagchi, K., Balasubramanian, S. and Klein, M.L. (1997) The effects of pressure on structure and dynamical properties of associated liquids: Molecular dynamics calculations for the extended simple point charge model of water. Journal of Chemical Physics, 107, 8561–8567.CrossRefGoogle Scholar
Basile, F., Campanati, M., Serwicka, E. and Vaccari, A. (2001) Hydrotalcites. Introduction to the special issue. Applied Clay Science, 18, 1—2.CrossRefGoogle Scholar
Bellissent-Funel, M.-C. (2001) Structure of confined water. Journal of Physics: Condensed Matter, 13, 9165–9177.Google Scholar
Bellissent-Funel, M.-C. (2002) Water near hydrophilic surfaces. Journal of Molecular Liquids, 96-97, 287–304.CrossRefGoogle Scholar
Berendsen, H.J.C., Postma, J.P.M., van Gunsteren, W.F. and Hermans, J. (1981) Interaction models for water in relation to protein hydration. Pp. 331—342 in: Intermolecular Forces (Pullman, B., editor). Riedel, Dordrecht, The Netherlands.CrossRefGoogle Scholar
Besserguenev, A.V., Fogg, A.M., Francis, R.J., Price, S.J., O'Hare, D., Isupov, V.P. and Tolochko, B.P. (1997) Synthesis and structure of the gibbsite intercalation compounds [LiAl2(OH)6]X {X=C1, Br, NO3} and [LiAl2(OH)6]Cl·H2O using synchrotron X-ray and neutron powder diffraction. Chemistry of Materials, 9, 241–247.CrossRefGoogle Scholar
Bish, D.L. (1980) Anion-exchange in takovite: applications to other hydroxide minerals. Bulletin de Mineralogie, 103, 170–175.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.CrossRefGoogle Scholar
Bougeard, D., Smirnov, K. and Geidel, E. (2000) Vibrational spectra and structure of kaolinite: A computer simulation study. Journal of Physical Chemistry B, 104, 9210–9217.CrossRefGoogle Scholar
Braterman, P.S., Xu, Z.P. and Yarberry, F. (2004) Chemistry of layered double hydroxides. Pp. 373–474 in: Handbook of Layered Materials (Auerbach, S.A., Carrado, K.A. and Dutta, P.K., editors). Marcel Dekker, New York.Google Scholar
Bridgeman, C.H. and Skipper, N.T. (1997) A Monte Carlo study of water at an uncharged clay surface. Journal of Physics: Condensed Matter, 9, 4081–4087.Google Scholar
Bridgeman, C.H., Buckingham, A.D., Skipper, N.T. and Payne, M.C. (1996) Ab-initio total energy study of uncharged 2:1 clays and their interaction with water. Molecular Physics, 89, 879–888.CrossRefGoogle Scholar
Brown, G.E. (2001) Surface science — How minerals react with water. Science, 294, 67–69.CrossRefGoogle ScholarPubMed
Brown, G.E., Henrich, V.E., Casey, W.H., Clark, D.L., Eggleston, C., Felmy, A., Goodman, D.W., Grätzel, M., Maciel, G., McCarthy, M.I., Nealson, K.H., Sverjensky, D.A., Toney, M.F. and Zachara, J.M. (1999) Metal oxide surfaces and their interactions with aqueous solutions and microbial organisms. Chemical Reviews, 99, 77–174.CrossRefGoogle ScholarPubMed
Cavani, F., Trifiro, F. and Vaccari, A. (1991) Hydratalcite-type anion clays: preparation, properties and applications. Catalysis Today, 11, 173–301.CrossRefGoogle Scholar
Chang, F.R.C., Skipper, N.T. and Sposito, G. (1995) Computer simulations of interlayer molecular structure in sodium montmorillonite hydrates. Langmuir, 11, 2074–2082.CrossRefGoogle Scholar
Chang, F.R.C., Skipper, N.T. and Sposito, G. (1998) Monte Carlo and molecular dynamics simulations of electrical double-layer structure in potassium-mont-morillonite hydrates. Langmuir, 14, 1201 — 1207.CrossRefGoogle Scholar
Chau, P.-L. and Hardwick, A.J. (1998) A new order parameter for tetrahedral configurations. Molecular Physics, 93, 511–518.CrossRefGoogle Scholar
Cheng, L., Fenter, P., Nagy, K.L., Schlegel, M.L. and Sturchio, N.C. (2001) Molecular-scale density oscillations in water adjacent to a mica surface. Physical Review Letters, 8715, 156103–1-4.CrossRefGoogle Scholar
Choy, J., Kwak, S., Park, J., Jeong, Y. and Portier, J. (1999) Intercalative nanohybrids of nucleoside monophosphates and DNA in layered metal hydroxide. Journal of the American Chemical Society, 121, 1399–1400.CrossRefGoogle Scholar
Criscenti, L.J. and Sverjensky, D.A. (1999) The role of electrolyte anions (ClO4 –, NO3 –, and Cl—) in divalent metal (M2+) adsorption on oxide and hydroxide surfaces in salt solutions. American Journal of Science, 299, 828–899.CrossRefGoogle Scholar
Cygan, R.T. (2001) Molecular modeling in mineralogy and geochemistry. Pp. 1—36 in: Molecular Modeling Theory and Applications in the Geosciences (Cygan, R.T. and Kubicki, J.D., editors). Reviews in Mineralogy and Geochemistry 42, Mineralogical Society of America and the Geochemical Society, Washington, D.C.CrossRefGoogle Scholar
Cygan, R.T. and Kubicki, J.D., editors (2001) Molecular Modeling Theory and Applications in the Geosciences. Reviews in Mineralogy and Geochemistry, 42, Mineralogical Society of America and the Geochemical Society, Washington, D.C.CrossRefGoogle Scholar
Cygan, R.T., Liang, J.J. and Kalinichev, A.G. (2004). Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field. Journal of Physical Chemistry B, 108, 1255–1266.CrossRefGoogle Scholar
Delville, A. (1995) Monte Carlo simulations of surface hydration - An application to clay wetting. Journal of Physical Chemistry, 99, 2033–2037.CrossRefGoogle Scholar
Desiqueira, A.V.C., Skipper, N.T., Coveney, P.V. and Boek, E.S. (1997) Computer simulation evidence for enthalpy driven dehydration of smectite clays at elevated pressures and temperatures. Molecular Physics, 92, 1–6.CrossRefGoogle Scholar
Dore, J. (2000) Structural studies of water in confined geometry by neutron diffraction. Chemical Physics, 258, 327–347.CrossRefGoogle Scholar
Eisenberg, D. and Kauzmann, W. (1969) The Structure and Properties of Water. Oxford University Press, Oxford, 296 pp.Google Scholar
Engelhardt, H. and Kamb, B. (1981) Structure of ice IV, a metastable high-pressure phase. Journal of Chemical Physics, 75, 5887–5899.CrossRefGoogle Scholar
Errington, J.R. and Debenedetti, P.G. (2001) Relationship between structural order and the anomalies of liquid water. Nature, 409, 318—321.CrossRefGoogle ScholarPubMed
Fenter, P., Teng, H., Geissbuhler, P., Hanchar, J.M., Nagy, K.L. and Sturchio, N.C. (2000a) Atomic-scale structure of the orthoclase (OOl)-water interface measured with high-resolution X-ray reflectivity. Geochimica et Cosmochimica Acta, 64, 3663—3673.CrossRefGoogle Scholar
Fenter, P., Geissbuhler, P., DiMasi, E., Srajer, G., Sorensen, L.B. and Sturchio, N.C. (2000b) Surface speciation of calcite observed in situ by high-resolution X-ray reflectivity. Geochimica et Cosmochimica Acta, 64, 1221–1228.CrossRefGoogle Scholar
Ford, R.G. and Sparks, D.L. (1998) Potential formation of secondary hydrotalcite-like precipitates during Zn and Cu sorption to pyrophyllite. Mineralogical Magazine, 62A, 462–463.CrossRefGoogle Scholar
Ford, R.G., Scheinost, A.C., Scheckel, K.G. and Sparks, D.L. (1999) The link between clay mineral weathering and the stabilization of nickel surface precipitates. Environmental Science and Technology, 33, 3140–3144.CrossRefGoogle Scholar
Fouzri, A., Dorbez-Sridi, R. and Oumezzine, M. (2002) Water confined in silica gel and in vycor glass at low and room temperature, X-ray diffraction study. Journal of Chemical Physics, 116, 791–797.CrossRefGoogle Scholar
Gade, B., Riedmiller, J., Westerrmann, H., Heindl, A. and Pollmann, H. (1999) Mineralogical investigations and chemical equilibrium calculations on the hazardous waste landfill of Raindorf/Germany. Neues Jahrbuch für Mineralogie Abhandlungen, Y14, 249–275.CrossRefGoogle Scholar
Gade, B., Heindl, A., Westermann, H. and Pollmann, H. (2000) Secondary mineral inventory of hazardous waste landfills. Proceedings of the 6th International Congress on Applied Mineralogy, 2, 539—542.Google Scholar
Gallom, P., Rapinesi, M. and Rovere, M. (2002) Confined water in the low hydration regime. Journal of Chemical Physics, 117, 369–375.CrossRefGoogle Scholar
Geiger, A. and Stanley, H.U. (1982) Low-density ‘patches’ in the hydrogen-bond network of liquid water: Evidence from molecular-dynamics computer simulations. Physics Review Letters, 49, 1749–1752.CrossRefGoogle Scholar
Genin, J.-M.R., Refait, P., Bourrie, G., Abdelmoula, M. and Trolard, F. (2001) Structure and stability of the Fe(II)-Fe(III) green rust “fougerite” mineral and its potential for reducing pollutants in soil solutions. Applied Geochemistry, 16, 559—570.CrossRefGoogle Scholar
Greathouse, J. and Sposito, G. (1998) MC and MD studies of interlayer structure in Li(H2O)3-smectites. Journal of Physical Chemistry B, 102, 2406–2414.CrossRefGoogle Scholar
Greathouse, J., Refson, K. and Sposito, G. (2000) Molecular dynamics simulations of water mobility in magnesium-smectite hydrates. Journal of the American Chemical Society, 122, 11459–11464.CrossRefGoogle Scholar
Gordillo, M.C. and Martí, J. (2000) H-bond structure of liquid water confined in nanotubes. Chemical Physics Letters, 329, 341–345.CrossRefGoogle Scholar
Guillot, B. (2002) A reappraisal of what we have learnt during three decades of computer simulations on water. Journal of Molecular Liquids, 101, 219—260.CrossRefGoogle Scholar
Hartnig, C, Witschel, W. and Spohr, E. (1998) Molecular dynamics study of the structure and dynamics of water in cylindrical pores. Journal of Physical Chemistry B, 102, 1241–1249.CrossRefGoogle Scholar
Head-Gordon, T. and Hura, G. (2002) Water structure from scattering experiments and simulation. Chemical Reviews, 102, 2651–2670.CrossRefGoogle ScholarPubMed
Heinzinger, K. (1990) Molecular dynamics simulation of aqueous systems. Pp. 357—394 in: Computer Modelling of Fluids, Polymers and Solids (Catlow, C.R.A. et al., editors). Kluwer Academic Publishers, Dordrecht, The Netherlands.CrossRefGoogle Scholar
Hochella, M.F. Jr. and White, A.F. (1990) Mineral-water interaction geochemistry: An overview. Pp. 1 — 16 in: Interface Geochemistry (Hochella, M.F. and White, A.F., editors). Reviews in Mineralogy, 23, Mineralogical Society of America, Washington, D.C.CrossRefGoogle Scholar
Hou, X., Kalinichev, A.G. and Kirkpatrick, R.J. (2002) Interlayer structure and dynamics of Cl—-LiAl2layered double hydroxide: 35Cl NMR observations and molecular dynamics modeling. Chemistry of Materials, 14, 2078–2085.CrossRefGoogle Scholar
Hou, X., Bish, D.L., Wang, S.-L., Johnston, C.T. and Kirkpatrick, R.J. (2003) Hydration, Expansion, Structure and Dynamics of Layered Double Hydroxides. American Mineralogist, 88, 167—179.CrossRefGoogle Scholar
Israelachvili, J.N. and Pashley, R.M. (1983) Molecular laying of water at surfaces and origin of repulsive hydration forces. Nature, 306, 249–250.CrossRefGoogle Scholar
Israelachvili, J.N. and Wennerströn, H. (1996) Role of hydration and water structure in biological and colloidal interactions. Nature, 379, 219–225.CrossRefGoogle ScholarPubMed
Jorgensen, W.L., Chandrasekhar, J., Madura, J.F., Impey, R.W. and Klein, M.L. (1983) Comparison of simple potential functions for simulating liquid water. Journal of Chemical Physics, 79, 926–935.CrossRefGoogle Scholar
Kagunya, W., Hassan, Z. and Jones, W. (1996) Catalytic properties of layered double hydroxides and their calcined derivatives. Inorganic Chemistry, 35, 5970–5974.CrossRefGoogle Scholar
Kagunya, W., Baddour-Hadjean, R., Kooli, F. and Jones, W. (1998) Vibrational modes in layered double hydroxides and their calcined derivatives. Chemical Physics, 236, 225–234.CrossRefGoogle Scholar
Kalinichev, A.G. (2001) Molecular simulations of liquid and supercritical water: thermodynamics, structure and hydrogen bonding. Pp. 83–129 in: Molecular Modeling Theory and Application in the Geosciences (Cygan, R.T. and Kubicki, J.D., editors). Reviews in Mineralogy and Geochemistry, 42, Mineralogical Society of America and the Geochemical Society, Washington, D.C.CrossRefGoogle Scholar
Kalinichev, A.G. and Kirkpatrick, R.J. (2002) Molecular dynamics modeling of chloride binding to the surfaces of Ca hydroxide, hydrated Ca-aluminate and Ca-silicate phases. Chemistry of Materials, 14, 3539–3549.CrossRefGoogle Scholar
Kalinichev, A.G., Gorbaty, Y.E. and Okhulkov, A.V. (1999) Structure and H-bonding of liquid water at high hydrostatic pressure: Monte Carlo NPT-ensemble simulations up to 10 kbar. Journal of Molecular Liquids, 82, 57–72.CrossRefGoogle Scholar
Kalinichev, A.G., Kirkpatrick, R.J. and Cygan, R.T. (2000) Molecular modeling of the structure and dynamics of the interlayer and surface species of mixed-metal layered hydroxides: chloride and water in hydrocalumite (Friedel's salt). American Mineralogist, 85, 1046–1052.CrossRefGoogle Scholar
Karaborni, S., Smit, B., Heidug, W., Urai, J. and Vanoort, E. (1996) The swelling of clays -Molecular simulations of the hydration of montmorillonite. Science, 271, 1102–1104.CrossRefGoogle Scholar
Kirkpatrick, R.J., Yu, P., Hou, X. and Kim, Y. (1999) Interlayer structure, anion dynamics, and phase transitions in mixed-metal layered hydroxides: variable temperature 35Cl NMR spectroscopy of hydrotalcite and Ca-aluminate hydrate. American Mineralogist, 84, 1186–1190.CrossRefGoogle Scholar
Kirkpatrick, R.J., Kalinichev, A.G., Wang, J., Hou, X. and Amonette, J.E. (2005) Molecular modeling of the vibrational spectra of interlayer and surface species of layered double hydroxides. Pp. 239–285 in: The Application of Vibrational Spectroscopy to Clay Minerals and Layered Double Hydroxides (Kloprogge, J.T., editor). CMS Workshop Lectures, 13, The Clay Minerals Society, Aurora, Colorado, USA.Google Scholar
Kuhs, W.F., Finney, J.L., Vettier, C. and Bliss, D.V. (1984) Structure and hydrogen ordering in ice VI, VII, and VIII by neutron powder diffraction. Journal of Chemical Physics, 81, 3612–3623.CrossRefGoogle Scholar
Lee, S.H. and Rossky, P. J. (1994) A comparison of the structure and dynamics of liquid water at hydro-phobic and hydrophilic surface — a molecular dynamics simulation study. Journal of Chemical Physics, 100, 3334–3345.CrossRefGoogle Scholar
Luzar, A. (2000) Resolving the H-bond dynamics conundrum. Journal of Chemical Physics, 113, 10663–10675.CrossRefGoogle Scholar
Marx, D. (2004) Throwing tetrahedral dice. Science, 303, 634–636.CrossRefGoogle ScholarPubMed
McCarthy, M.I., Schenter, G.K., Scamehorn, C.A. and Nicholas, J.B. (1996) Structure and dynamics of the water/MgO interface. Journal of Physical Chemistry, 100, 16989–16995.CrossRefGoogle Scholar
Michot, L.J., Villiéras, F., Francois, M., Bihannic, I., Pelletier, M. and Cases, J.-M. (2002) Water organization at the solid-aqueous solution. Comptes Rendus Geoscience, 334, 611—631.CrossRefGoogle Scholar
Miranda, P.B. and Shen, Y.R. (1999) Liquid interfaces: a study by sum-frequency vibrational spectroscopy. Journal of Physical Chemistry B, 103, 3292–3298.CrossRefGoogle Scholar
Miyata, S. (1983) Anion-exchange properties of hydrotalcite-like compounds. Clays and Clay Minerals, 31, 305–311.CrossRefGoogle Scholar
Nandi, N., Bhattacharyya, K. and Bagchi, B. (2000) Dielectric relaxation and solvation dynamics of water in complex chemical and biological systems. Chemical Reviews, 100, 2013–2045.CrossRefGoogle ScholarPubMed
Netz, P.A., Starr, F.W., Barbosa, M.C. and Stanley, H.E. (2002) Relation between structure and dynamical anomalies in supercooled water. Physica A, 314, 470–476.CrossRefGoogle Scholar
Newman, S. and Jones, W. (1998) Synthesis, characterization and applications of layered double hydroxides containing organic guests. New Journal of Chemistry, 22, 105–115.CrossRefGoogle Scholar
Odelius, M., Bernasconi, M. and Parrinello, M. (1997) Two dimensional ice adsorbed on mica surface. Physical Review Letters, 78, 2855.CrossRefGoogle Scholar
Packer, K.J. (1977) The dynamics of water in heterogeneous systems. Philosophical Transactions of the Royal Society of London B, 278, 59–87.Google ScholarPubMed
Park, S.-H. and Sposito, G. (2002) Structure of water adsorbed on a mica surface. Physical Review Letters, 89, 085501.CrossRefGoogle ScholarPubMed
Raviv, U., Laurat, P. and Klein, J. (2001) Fluidity of water confined to subnanometre films. Nature, 413, 51–54.CrossRefGoogle ScholarPubMed
Rapaport, D.C. (1983) H-bonds in water: Network organization and lifetimes. Molecular Physics, 50, 1151–1162.CrossRefGoogle Scholar
Rustad, J.R. (2001) Molecular models of surface relaxation, hydroxylation and surface charging at oxide-water interfaces. Pp. 169—197 in: Molecular Modeling Theory and Applications in the Geosciences (Cygan, R.T. and Kubicki, J.D., editors). Reviews in Mineralogy and Geochemistry 42, Mineralogical Society of America and the Geochemical Society, Washington, D.C.CrossRefGoogle Scholar
Rustad, J.R., Felmy, A.R. and Bylaska, E.J. (2003) Molecular simulation of the magnetite-water inter-face. Geochimica et Cosmochimica Acta, 67, 1001–1016.CrossRefGoogle Scholar
Saitta, A.M. and Datchi, F. (2003) Structure and phase diagram of high density water: The role of interstitial molecules. Physical Review E, 67, 020201.CrossRefGoogle ScholarPubMed
Sakuma, H., Tsuchiya, T., Kawamura, K. and Otsuki, K. (2003) Large self-diffusion of water on brucite surface by ab initio potential energy surface and molecular dynamics simulations. Surface Science, 536, L396–402.CrossRefGoogle Scholar
Schwegler, E., Galli, G. and Gygi, F. (2000) Water under pressure. Physical Review Letters, 84, 2429–2432.CrossRefGoogle ScholarPubMed
Smith, D.E. (1998) Molecular computer simulations of the swelling properties and interlayer structure of cesium montmorillonite. Langmuir, 14, 5959—5967.CrossRefGoogle Scholar
Soper, A.K. (2000) The radial distribution functions of water and ice from 220 to 673 K and at pressure up to 400 MPa. Chemical Physics, 258, 121–137.CrossRefGoogle Scholar
Spohr, E. and Hartnig, C. (1999) Water in porous glasses. A computer simulations study. Journal of Molecular Liquids, 80, 165–178.CrossRefGoogle Scholar
Stöckelmann, E. and Hentschke, R. (1999) A molecular-dynamics simulation study of water on NaCl (001) using a polarizable model. Journal of Chemical Physics, 110, 12,097-12,107.CrossRefGoogle Scholar
Sutton, R. and Sposito, G. (2001) Molecular simulation of interlayer structure and dynamics in 12.4 Å Cs-smectite hydrates. Journal of Colloid and Interface Science, 237, 174–184.CrossRefGoogle ScholarPubMed
Teixeira, J., Bellissent-Funelt, M.-C. and Chen, S.-H. (1990) Dynamics of water studied by neutron scattering. Journal of Physics: Condensed Matter, 2, SA105–SA108.Google Scholar
Teleman, O., Jönsson, B. and Engström, S. (1987) A molecular dynamics simulation of a water model with intramolecular degrees of freedom. Molecular Physics, 60, 193–203.CrossRefGoogle Scholar
Teschke, O., Ceotto, G. and de Souza, E.F. (2000) Interfacial aqueous solutions dielectric constant measurements using atomic force microscopy. Chemical Physics Letters, 326, 328–334.CrossRefGoogle Scholar
Teppen, B.J., Rasmussen, K., Bertsch, P.M., Miller, D.M. and Schafer, L. (1997) Molecular dynamics modeling of clay minerals. 1. Gibbsite, kaolinite, pyrophyllite, and beidellite. Journal of Physical Chemistry B, 101, 1579–1587.CrossRefGoogle Scholar
Terzis, A., Filippakis, S., Kuzel, H.-J. and Burzlaff, H. (1987) The crystal structure of Ca2Al(OH)6Cl·2H2O. Zeitschrift für Kristallographie, 181, 29–34.CrossRefGoogle Scholar
Thompson, H.A., Parks, G.A. and Brown, G.E. (1999) Ambient-temperature synthesis, evolution, and characterization of cobalt-aluminum hydrotalcite-like solids. Clays and Clay Minerals, 47, 425–438.CrossRefGoogle Scholar
Trolard, F., Genin, J.-M.R., Abdelmoula, M., Bourrie, G., Humbert, B. and Herbillon, A. (1997) Identification of a green rust mineral in a reductomorphic soil by Mössbauer and Raman spectroscopies. Geochimica et Cosmochimica Acta, 61, 1107–1111.CrossRefGoogle Scholar
Wang, J. (2004) Molecular scale structure, diffusional dynamics, and hydration energetics ofnano-confined water and water on mineral surfaces. PhD thesis, University of Illinois at Urbana-Champaign, USA.Google Scholar
Wang, J., Kalinichev, A.G., Amonette, J E. and Kirkpatrick, R.J. (2003) Interlayer structure and dynamics of Cl-hydrotalcite: Far infrared spectro-scopy and molecular dynamics modeling. American Mineralogist, 88, 398–409.CrossRefGoogle Scholar
Wang, J., Kalinichev, A.G. and Kirkpatrick, RJ. (2004) Molecular structure of water confined in brucite. Geochimica et Cosmochimica Acta, 68, 3351—3365.CrossRefGoogle Scholar
Yu, P. and Kirkpatrick, R.J. (2001) 35Cl NMR relaxation study of cement hydrate suspensions. Cement and Concrete Research, 31, 1479–1485.CrossRefGoogle Scholar
Zhu, Y. and Granick, S. (2001) Viscosity of interfacial water. Physical Review Letters, 87, 09614.CrossRefGoogle ScholarPubMed