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Volumn 62, Issue 5, 1998, Pages 657-667

Computer simulation of aqueous pore fluids in 2:1 clay minerals

Author keywords

Clay minerals; Molecular dynamics; Monte Carlo simulation; Pore fluids

Indexed keywords

CLAY MINERAL; MONTE CARLO ANALYSIS; POREWATER;

EID: 0032462397     PISSN: 0026461X     EISSN: None     Source Type: Journal    
DOI: 10.1180/002646198548043     Document Type: Article
Times cited : (26)

References (44)
  • 2
    • 0027445997 scopus 로고
    • Atomic theories of phyllosilicates: Quantum chemistry, statistical mechanics, electrostatic theory, and crystal chemistry
    • Bleam, W.F. (1993) Atomic theories of phyllosilicates: quantum chemistry, statistical mechanics, electrostatic theory, and crystal chemistry. Rev. Geophysics, 31, 51-73.
    • (1993) Rev. Geophysics , vol.31 , pp. 51-73
    • Bleam, W.F.1
  • 3
    • 0000136653 scopus 로고
    • Molecular modelling of clay hydration: A study of hysteresis loops in the swelling curves of sodium montmorillonites
    • Bock, E.S., Coveney, P.V. and Skipper, N.T. (1995a) Molecular modelling of clay hydration: a study of hysteresis loops in the swelling curves of sodium montmorillonites. Langmuir, 11, 4629-31.
    • (1995) Langmuir , vol.11 , pp. 4629-4631
    • Bock, E.S.1    Coveney, P.V.2    Skipper, N.T.3
  • 4
    • 0029555011 scopus 로고
    • Monte Carlo molecular modelling studies of hydrated Li-, Na-, and K-smectites: Understanding the role of potassium as a clay swelling inhibitor
    • Boek, E.S., Coveney, P.V. and Skipper, N.T. (1995b) Monte Carlo molecular modelling studies of hydrated Li-, Na-, and K-smectites: understanding the role of potassium as a clay swelling inhibitor. J. Amer. Chem. Soc., 117, 12608-17.
    • (1995) J. Amer. Chem. Soc. , vol.117 , pp. 12608-12617
    • Boek, E.S.1    Coveney, P.V.2    Skipper, N.T.3
  • 6
    • 0001036167 scopus 로고    scopus 로고
    • Ab initio total energy study of uncharged clays and their interaction with water
    • Bridgeman, C.H., Buckingham, A.D., Skipper, N.T. and Payne, M.C. (1996) Ab initio total energy study of uncharged clays and their interaction with water. Mol. Phys., 89, 879-88.
    • (1996) Mol. Phys. , vol.89 , pp. 879-888
    • Bridgeman, C.H.1    Buckingham, A.D.2    Skipper, N.T.3    Payne, M.C.4
  • 8
    • 0027387933 scopus 로고
    • Simulations of the structure and thermodynamic properties of water at elevated pressures and temperatures
    • Brodholt, J. and Wood, B. (1993) Simulations of the structure and thermodynamic properties of water at elevated pressures and temperatures. J. Geophys. Res: Solid Earth, 98, 513-36.
    • (1993) J. Geophys. Res: Solid Earth , vol.98 , pp. 513-536
    • Brodholt, J.1    Wood, B.2
  • 9
    • 4243606192 scopus 로고
    • Unified approach for molecular dynamics and density functional theory
    • Car, R. and Parrinello, M. (1985) Unified approach for molecular dynamics and density functional theory. Phys. Rev. Lett., 55, 2471-4.
    • (1985) Phys. Rev. Lett. , vol.55 , pp. 2471-2474
    • Car, R.1    Parrinello, M.2
  • 10
    • 0000470823 scopus 로고
    • Computer simulation of interlayer molecular structure in sodium montmorillonite hydrates
    • Chang, F-R.C., Skipper, N.T. and Sposito, G. (1995) Computer simulation of interlayer molecular structure in sodium montmorillonite hydrates. Langmuir, 11, 2734-41.
    • (1995) Langmuir , vol.11 , pp. 2734-2741
    • Chang, F.-R.C.1    Skipper, N.T.2    Sposito, G.3
  • 11
    • 0001442487 scopus 로고    scopus 로고
    • Monte Carlo and molecular dynamics simulations of interfacial structure in lithium montmorillonite hydrates
    • Chang, F-R.C., Skipper, N.T. and Sposito, G. (1997) Monte Carlo and molecular dynamics simulations of interfacial structure in lithium montmorillonite hydrates. Langmuir, 13, 2074-82.
    • (1997) Langmuir , vol.13 , pp. 2074-2082
    • Chang, F.-R.C.1    Skipper, N.T.2    Sposito, G.3
  • 12
    • 0026117884 scopus 로고
    • Modelling the clay-water interface
    • Delville, A. (1991) Modelling the clay-water interface. Langmuir, 7, 547-55.
    • (1991) Langmuir , vol.7 , pp. 547-555
    • Delville, A.1
  • 13
    • 0026899334 scopus 로고
    • Structure of liquids at a solid interface: An application to the swelling of clay by water
    • Delville, A. (1992) Structure of liquids at a solid interface: an application to the swelling of clay by water. Langmuir, 8, 1796-805.
    • (1992) Langmuir , vol.8 , pp. 1796-1805
    • Delville, A.1
  • 14
    • 9744230855 scopus 로고
    • Structure and properties of confined liquids: A molecular model of the clay-water inteface
    • Delville, A. (1993) Structure and properties of confined liquids: a molecular model of the clay-water inteface. J. Phys. Chem., 97, 9703-12.
    • (1993) J. Phys. Chem. , vol.97 , pp. 9703-9712
    • Delville, A.1
  • 15
    • 33751385406 scopus 로고
    • Adsorption of vapour at a solid interface: A molecular model of clay wetting
    • Delville, A. and Sokolowski, S. (1993) Adsorption of vapour at a solid interface: a molecular model of clay wetting. J. Phys. Chem., 97, 6261-71.
    • (1993) J. Phys. Chem. , vol.97 , pp. 6261-6271
    • Delville, A.1    Sokolowski, S.2
  • 16
    • 0000969244 scopus 로고
    • The structure of electrolyte solutions
    • Enderby, J.E. and Neilson, G.W. (1981) The structure of electrolyte solutions. Rep. Prog. Phys., 44, 593-643.
    • (1981) Rep. Prog. Phys. , vol.44 , pp. 593-643
    • Enderby, J.E.1    Neilson, G.W.2
  • 20
    • 0002215954 scopus 로고
    • Molecular aspects of clay-water interactions
    • Clay Water Interface and its Rheological Implication, N. Guven and R.M. Pollastro, eds. The Clay Minerals Society, Boulder, Colorado, USA
    • Guven, N. (1992) Molecular aspects of clay-water interactions. In Clay Water Interface and its Rheological Implication, (N. Guven and R.M. Pollastro, eds.) Volume 4, CMS Workshop Lectures, The Clay Minerals Society, Boulder, Colorado, USA.
    • (1992) CMS Workshop Lectures , vol.4
    • Guven, N.1
  • 21
    • 0030052290 scopus 로고    scopus 로고
    • The role of hydration and water structure in biological and colloidal systems
    • Israelachvili, J.N. and Wennerstrom, H. (1996) The role of hydration and water structure in biological and colloidal systems. Nature, 379, 219-25.
    • (1996) Nature , vol.379 , pp. 219-225
    • Israelachvili, J.N.1    Wennerstrom, H.2
  • 22
    • 33645858780 scopus 로고
    • Transferable intermolecular potential functions for water, alcohols and ethers. Application to liquid water
    • Jorgensen, W.L. (1981) Transferable intermolecular potential functions for water, alcohols and ethers. Application to liquid water. J. Amer. Chem. Soc., 103, 335-40.
    • (1981) J. Amer. Chem. Soc. , vol.103 , pp. 335-340
    • Jorgensen, W.L.1
  • 23
    • 0021515659 scopus 로고
    • Optimised intermolecular potential functions for liquid hydrocarbons
    • Jorgensen, W.L. (1984) Optimised intermolecular potential functions for liquid hydrocarbons. J. Amer. Chem. Soc., 106, 6638-46.
    • (1984) J. Amer. Chem. Soc. , vol.106 , pp. 6638-6646
    • Jorgensen, W.L.1
  • 25
    • 0029730077 scopus 로고    scopus 로고
    • The swelling of clays: Molecular of the hydration of montmorillonite
    • Karaborni, S., Smit, B., Heidug, W., Urai, J. and van Oort, E. (1996) The swelling of clays: molecular of the hydration of montmorillonite. Science, 271, 1102-4.
    • (1996) Science , vol.271 , pp. 1102-1104
    • Karaborni, S.1    Smit, B.2    Heidug, W.3    Urai, J.4    Van Oort, E.5
  • 27
    • 36749118608 scopus 로고
    • Study of the structure of molecular complexes. XIII. Monte Carlo simulation of liquid water with a configuration interaction pair potential
    • Lie, G.C., Clementi, E. and Yoshimine, O. (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, 2314-23.
    • (1976) J. Chem. Phys. , vol.64 , pp. 2314-2323
    • Lie, G.C.1    Clementi, E.2    Yoshimine, O.3
  • 28
    • 0344341365 scopus 로고
    • Water-water and water-ion potential functions including terms for many body effects
    • Lybrand, T.P. and Kollman, P.A. (1985) Water-water and water-ion potential functions including terms for many body effects. J. Chem. Phys., 83, 2923-33.
    • (1985) J. Chem. Phys. , vol.83 , pp. 2923-2933
    • Lybrand, T.P.1    Kollman, P.A.2
  • 29
    • 0008025420 scopus 로고
    • CI study of the water dimer potential surface
    • Matsouka, O., Clementi, E. and Yoshimine, M. (1976) CI study of the water dimer potential surface. J. Phys. Chem., 64, 1351-61.
    • (1976) J. Phys. Chem. , vol.64 , pp. 1351-1361
    • Matsouka, O.1    Clementi, E.2    Yoshimine, M.3
  • 30
    • 0038822328 scopus 로고
    • Co-ordination of metal aquaions
    • Neilson, G.W. and Enderby, J.E. (1989) Co-ordination of metal aquaions. Adv. Inorg. Chem., 34, 196-218.
    • (1989) Adv. Inorg. Chem. , vol.34 , pp. 196-218
    • Neilson, G.W.1    Enderby, J.E.2
  • 33
    • 0142025560 scopus 로고
    • Structure and dynamics of hydrated ions
    • Ohtaki, H. and Radnai, T. (1993). Structure and dynamics of hydrated ions. Chem. Rev., 93, 1157-204.
    • (1993) Chem. Rev. , vol.93 , pp. 1157-1204
    • Ohtaki, H.1    Radnai, T.2
  • 34
    • 11944256577 scopus 로고
    • Iterative minimization techniques for ab initio total-energy calculations: Molecular dynamics and conjugate gradients
    • Payne, M.C., Teter, M.P., Allan, D.C., Arias, T.A. and Joannopoulos, J.D. (1992) Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients. Rev. Mod. Phys., 64, 1045-97.
    • (1992) Rev. Mod. Phys. , vol.64 , pp. 1045-1097
    • Payne, M.C.1    Teter, M.P.2    Allan, D.C.3    Arias, T.A.4    Joannopoulos, J.D.5
  • 35
    • 0039304497 scopus 로고
    • Molecular dynamics simulation of water mobility in smectites
    • D.A.C. Manning and P.L. Hall, eds. Mineralogical Society, Chapman and Hall, London, UK
    • Refson, K. Skipper, N.T. and McConnell, J.D.C. (1993), Molecular dynamics simulation of water mobility in smectites. In Geochemistry of Clay-Pore fluid interactions, (D.A.C. Manning and P.L. Hall, eds.) Mineralogical Society, Chapman and Hall, London, UK.
    • (1993) Geochemistry of Clay-Pore Fluid Interactions
    • Refson, K.1    Skipper, N.T.2    McConnell, J.D.C.3
  • 36
    • 84947362301 scopus 로고
    • Molecular dynamics without effective pair potentials via the Car-Parrinello approach
    • Remler, D.K. and Madden, P.A. (1990) Molecular dynamics without effective pair potentials via the Car-Parrinello approach. Mol. Phys., 70, 921-66.
    • (1990) Mol. Phys. , vol.70 , pp. 921-966
    • Remler, D.K.1    Madden, P.A.2
  • 37
    • 0005915170 scopus 로고    scopus 로고
    • Computer simulation evidence for enthalpy driven dehydration of clays under sedimentary basin conditions
    • Siqueira, A. de, Skipper, N.T., Coveney, P.V. and Boek, E.S. (1997) Computer simulation evidence for enthalpy driven dehydration of clays under sedimentary basin conditions. Mol. Phys., 92, 1-6.
    • (1997) Mol. Phys. , vol.92 , pp. 1-6
    • De Siqueira, A.1    Skipper, N.T.2    Coveney, P.V.3    Boek, E.S.4
  • 38
    • 0042635237 scopus 로고
    • Computer simulation of interlayer water in 2:1 clays
    • Skipper, N.T., Refson, K. and McConnell, J.D.C. (1991) Computer simulation of interlayer water in 2:1 clays. J. Chem. Phys., 94, 7434-45.
    • (1991) J. Chem. Phys. , vol.94 , pp. 7434-7445
    • Skipper, N.T.1    Refson, K.2    McConnell, J.D.C.3
  • 39
    • 0029472780 scopus 로고
    • Monte Carlo simulation of interlayer molecular structure in swelling clay minerals. 1. Methodology
    • Skipper, N.T., Chang, F-R.C. and Sposito, G. (1995a) Monte Carlo simulation of interlayer molecular structure in swelling clay minerals. 1. Methodology. Clays Clay Minerals, 43, 285-93.
    • (1995) Clays Clay Minerals , vol.43 , pp. 285-293
    • Skipper, N.T.1    Chang, F.-R.C.2    Sposito, G.3
  • 40
    • 0029473374 scopus 로고
    • Monte Carlo simulation of interlayer molecular structure in swelling clay minerals. 2. Monolayer Hydrates
    • Skipper, N.T., Chang, F-R.C. and Sposito, G. (1995b) Monte Carlo simulation of interlayer molecular structure in swelling clay minerals. 2. Monolayer Hydrates. Clays Clay Minerals, 43, 294-303.
    • (1995) Clays Clay Minerals , vol.43 , pp. 294-303
    • Skipper, N.T.1    Chang, F.-R.C.2    Sposito, G.3
  • 41
    • 0001136627 scopus 로고
    • Structure and dynamics of water and aqueous solutions: The role of flexibility
    • Smith, D.E. and Haymet, A.D.J. (1992) Structure and dynamics of water and aqueous solutions: the role of flexibility. J. Chem. Phys., 96, 8450-9.
    • (1992) J. Chem. Phys. , vol.96 , pp. 8450-8459
    • Smith, D.E.1    Haymet, A.D.J.2
  • 42
    • 22944451624 scopus 로고
    • Structure of water adsorbed on smectites
    • Sposito, G. and Prost, R. (1982) Structure of water adsorbed on smectites. Chem. Rev., 82, 553-73.
    • (1982) Chem. Rev. , vol.82 , pp. 553-573
    • Sposito, G.1    Prost, R.2
  • 43
    • 33744925893 scopus 로고
    • D.J. Vaughan and R.A.D. Pattrick, eds. Chapman and Hall, London, UK
    • Tossell, J.A. (1995) Mineral Surfaces: Theoretical Approaches (D.J. Vaughan and R.A.D. Pattrick, eds.). Chapman and Hall, London, UK.
    • (1995) Mineral Surfaces: Theoretical Approaches
    • Tossell, J.A.1
  • 44
    • 0001196127 scopus 로고
    • Effective pair potentials and the properties of water
    • Watanabe, K. and Klein, M.L. (1989) Effective pair potentials and the properties of water. Chem. Phys., 131, 157-67.
    • (1989) Chem. Phys. , vol.131 , pp. 157-167
    • Watanabe, K.1    Klein, M.L.2


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