메뉴 건너뛰기




Volumn 72, Issue 7, 2008, Pages 1837-1847

Effects of layer-charge distribution on the thermodynamic and microscopic properties of Cs-smectite

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDING; DIFFUSION; GEOCHEMISTRY; MICROSCOPY; MOBILITY; MOLECULAR ANALYSIS; SMECTITE; SWELLING; THERMODYNAMIC PROPERTY; WATER CONTENT;

EID: 40949106346     PISSN: 00167037     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.gca.2008.01.028     Document Type: Article
Times cited : (78)

References (64)
  • 3
    • 0002775934 scopus 로고
    • Interaction models for water in relation to protein hydration
    • Pullman B. (Ed), Riedel, Dordrecht, The Netherlands
    • Berendsen H.J.C., Postma J.P.M., van Gunsteren W.F., and Hermans J. Interaction models for water in relation to protein hydration. In: Pullman B. (Ed). Intermolecular Forces (1981), Riedel, Dordrecht, The Netherlands 331
    • (1981) Intermolecular Forces , pp. 331
    • Berendsen, H.J.C.1    Postma, J.P.M.2    van Gunsteren, W.F.3    Hermans, J.4
  • 4
    • 0027445997 scopus 로고
    • Atomic theories of phyllosilicates: Quantum chemistry, statistical mechanics, electrostatic theory, and crystal chemistry
    • Bleam W.F. Atomic theories of phyllosilicates: Quantum chemistry, statistical mechanics, electrostatic theory, and crystal chemistry. Rev. Geophys. 31 (1993) 51-74
    • (1993) Rev. Geophys. , vol.31 , pp. 51-74
    • Bleam, W.F.1
  • 5
    • 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. Monte Carlo molecular modelling studies of hydrated Li-, Na-, and K-smectites: understanding the role of potassium as a clay swelling inhibitor. J. Am. Chem. Soc. 117 (1995) 12608-12617
    • (1995) J. Am. Chem. Soc. , vol.117 , pp. 12608-12617
    • Boek, E.S.1    Coveney, P.V.2    Skipper, N.T.3
  • 8
    • 0001366125 scopus 로고
    • Adsorption de l'eau sur les argiles; étude de. l'hydratation de la montmorillonite
    • Calvet R. Adsorption de l'eau sur les argiles; étude de. l'hydratation de la montmorillonite. Bull. Soc. Chim. France 8 (1972) 3097-3104
    • (1972) Bull. Soc. Chim. France , vol.8 , pp. 3097-3104
    • Calvet, R.1
  • 9
    • 0001864587 scopus 로고
    • Hydratation de la montmorillonite et diffusion des cations compensateurs. I. Saturation par des cations monovalents
    • Calvet R. Hydratation de la montmorillonite et diffusion des cations compensateurs. I. Saturation par des cations monovalents. Ann. Agron. (1973) 77-133
    • (1973) Ann. Agron. , pp. 77-133
    • Calvet, R.1
  • 10
    • 0000470823 scopus 로고
    • Computer simulation of interlayer molecular structure in sodium montmorillonite hydrates
    • Chang F.-R.C., Skipper N.T., and Sposito G. Computer simulation of interlayer molecular structure in sodium montmorillonite hydrates. Langmuir 11 (1995) 2734-2741
    • (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. Monte Carlo and molecular dynamics simulations of interfacial structure in lithium-montmorillonite hydrates. Langmuir 13 (1997) 2074-2082
    • (1997) Langmuir , vol.13 , pp. 2074-2082
    • Chang, F.-R.C.1    Skipper, N.T.2    Sposito, G.3
  • 12
    • 0032477978 scopus 로고    scopus 로고
    • Monte Carlo and molecular dynamics simulations of electrical double-layer structure in potassium montmorillonite hydrates
    • Chang F.-R.C., Skipper N.T., and Sposito G. Monte Carlo and molecular dynamics simulations of electrical double-layer structure in potassium montmorillonite hydrates. Langmuir 14 (1998) 1201-1207
    • (1998) Langmuir , vol.14 , pp. 1201-1207
    • Chang, F.-R.C.1    Skipper, N.T.2    Sposito, G.3
  • 14
    • 0031448602 scopus 로고    scopus 로고
    • Effects of exchanged cation and layer charge on the sorption of water and EGME vapors on montmorillonite clays
    • Chiou C.T., and Rutherford D.W. Effects of exchanged cation and layer charge on the sorption of water and EGME vapors on montmorillonite clays. Clays Clay Miner. 45 (1997) 867-880
    • (1997) Clays Clay Miner. , vol.45 , pp. 867-880
    • Chiou, C.T.1    Rutherford, D.W.2
  • 15
    • 0000426718 scopus 로고
    • Influence of diffusant concentration on diffusion coefficients in clay
    • Cho W.J., Oscarson D.W., Gray M.N., and Cheung S.C.H. Influence of diffusant concentration on diffusion coefficients in clay. Radiochim. Acta 60 (1993) 159-163
    • (1993) Radiochim. Acta , vol.60 , pp. 159-163
    • Cho, W.J.1    Oscarson, D.W.2    Gray, M.N.3    Cheung, S.C.H.4
  • 16
    • 0027202794 scopus 로고
    • Adsorption of cesium on minerals: a review
    • Cornell R.M. Adsorption of cesium on minerals: a review. J. Radioanal. Nucl. Chem. 171 (1993) 483-500
    • (1993) J. Radioanal. Nucl. Chem. , vol.171 , pp. 483-500
    • Cornell, R.M.1
  • 17
    • 6344281052 scopus 로고    scopus 로고
    • Molecular models for the intercalation of methane hydrate complexes in montmorillonite clay
    • Cygan R.T., Guggenheim S., and van Groos A.F.K. Molecular models for the intercalation of methane hydrate complexes in montmorillonite clay. J. Phys. Chem. B 108 (2004) 15141-15149
    • (2004) J. Phys. Chem. B , vol.108 , pp. 15141-15149
    • Cygan, R.T.1    Guggenheim, S.2    van Groos, A.F.K.3
  • 18
    • 0442326619 scopus 로고    scopus 로고
    • Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field
    • Cygan R.T., Liang J.J., and Kalinichev A.G. Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field. J. Phys. Chem. B 108 (2004) 1255-1266
    • (2004) J. Phys. Chem. B , vol.108 , pp. 1255-1266
    • Cygan, R.T.1    Liang, J.J.2    Kalinichev, A.G.3
  • 19
    • 0042965664 scopus 로고    scopus 로고
    • A comparative study of DFT and XPS with reference to the adsorption of caesium ions in smectites
    • Ebina T., Iwasaki T., Onodera Y., and Chatterjee A. A comparative study of DFT and XPS with reference to the adsorption of caesium ions in smectites. Comput. Mater. Sci. 14 (1999) 254-260
    • (1999) Comput. Mater. Sci. , vol.14 , pp. 254-260
    • Ebina, T.1    Iwasaki, T.2    Onodera, Y.3    Chatterjee, A.4
  • 20
    • 0021086180 scopus 로고
    • Reversible ion-exchange fixation of cesium-137 leading to mobilization from reservoir sediments
    • Evans D.W., Alberts J.J., and Clark R.A. Reversible ion-exchange fixation of cesium-137 leading to mobilization from reservoir sediments. Geochim. Cosmochim. Acta 47 (1983) 1041-1049
    • (1983) Geochim. Cosmochim. Acta , vol.47 , pp. 1041-1049
    • Evans, D.W.1    Alberts, J.J.2    Clark, R.A.3
  • 21
    • 33846251827 scopus 로고    scopus 로고
    • Quantification of actinide a-radiation damage in minerals and ceramics
    • Farnan I., Cho H., and Weber W.J. Quantification of actinide a-radiation damage in minerals and ceramics. Nature 445 (2007) 190-193
    • (2007) Nature , vol.445 , pp. 190-193
    • Farnan, I.1    Cho, H.2    Weber, W.J.3
  • 23
    • 27644436820 scopus 로고    scopus 로고
    • Molecular dynamics simulation of uranyl(VI) adsorption equilibria onto an external montmorillonite surface
    • Greathouse J.A., and Cygan R.T. Molecular dynamics simulation of uranyl(VI) adsorption equilibria onto an external montmorillonite surface. Phys. Chem. Chem. Phys. 7 (2005) 3580-3586
    • (2005) Phys. Chem. Chem. Phys. , vol.7 , pp. 3580-3586
    • Greathouse, J.A.1    Cygan, R.T.2
  • 26
    • 22944487930 scopus 로고    scopus 로고
    • Molecular simulation of the interlayer structure and the mobility of alkyl chains in HDTMA(+)/montmorillonite hybrids
    • He H.P., Galy J., and Gerard J.F. Molecular simulation of the interlayer structure and the mobility of alkyl chains in HDTMA(+)/montmorillonite hybrids. J. Phys. Chem. B 109 (2005) 13301-13306
    • (2005) J. Phys. Chem. B , vol.109 , pp. 13301-13306
    • He, H.P.1    Galy, J.2    Gerard, J.F.3
  • 27
    • 0029730077 scopus 로고    scopus 로고
    • The swelling of clays: molecular simulations of the hydration of montmorillonite
    • Karaborni S., Smit B., Heidug W., Urai J., and Van Oort E. The swelling of clays: molecular simulations of the hydration of montmorillonite. Science 271 (1996) 1102-1104
    • (1996) Science , vol.271 , pp. 1102-1104
    • Karaborni, S.1    Smit, B.2    Heidug, W.3    Urai, J.4    Van Oort, E.5
  • 28
    • 0029751775 scopus 로고    scopus 로고
    • 133Cs NMR and XPS investigation of cesium adsorbed on clay minerals and related phases
    • 133Cs NMR and XPS investigation of cesium adsorbed on clay minerals and related phases. Geochim. Cosmochim. Acta 60 (1996) 1041-1052
    • (1996) Geochim. Cosmochim. Acta , vol.60 , pp. 1041-1052
    • Kim, Y.1    Cygan, R.T.2    Kirkpatrick, R.J.3
  • 29
    • 18944377860 scopus 로고    scopus 로고
    • Experimental and molecular dynamics modeling studies of interlayer swelling: water incorporation in kanemite and ASR gel
    • Kirkpatrick R.J., Kalinichev A.G., Hou X., and Struble L. Experimental and molecular dynamics modeling studies of interlayer swelling: water incorporation in kanemite and ASR gel. Mater. Struct. 38 (2005) 449-458
    • (2005) Mater. Struct. , vol.38 , pp. 449-458
    • Kirkpatrick, R.J.1    Kalinichev, A.G.2    Hou, X.3    Struble, L.4
  • 31
    • 33749267814 scopus 로고    scopus 로고
    • A thermodynamic understanding of clay-swelling inhibition by potassium ions
    • Liu X.D., and Lu X.C. A thermodynamic understanding of clay-swelling inhibition by potassium ions. Angew. Chem., Int. Ed. 45 (2006) 6300-6303
    • (2006) Angew. Chem., Int. Ed. , vol.45 , pp. 6300-6303
    • Liu, X.D.1    Lu, X.C.2
  • 32
    • 38549095763 scopus 로고    scopus 로고
    • Interlayer structure and dynamics of alkylammonium-intercalated smectites with and without water: a molecular dynamics study
    • Liu X.D., Lu X.C., Wang R.C., Zhou H.Q., and Xu S.J. Interlayer structure and dynamics of alkylammonium-intercalated smectites with and without water: a molecular dynamics study. Clays Clay Miner. 55 (2007) 554-564
    • (2007) Clays Clay Miner. , vol.55 , pp. 554-564
    • Liu, X.D.1    Lu, X.C.2    Wang, R.C.3    Zhou, H.Q.4    Xu, S.J.5
  • 33
    • 0002443792 scopus 로고
    • The distribution of aluminum in the tetrahedra of silicates and aluminates
    • Loewenstein W. The distribution of aluminum in the tetrahedra of silicates and aluminates. Am. Mineral. 39 (1954) 92-96
    • (1954) Am. Mineral. , vol.39 , pp. 92-96
    • Loewenstein, W.1
  • 34
    • 0042389607 scopus 로고    scopus 로고
    • Local structural information of Cs in smectite hydrates by means of an EXAFS study and molecular dynamics simulations
    • Masashi N., Katsuyuki K., and Yasuaki I. Local structural information of Cs in smectite hydrates by means of an EXAFS study and molecular dynamics simulations. Appl. Clay Sci. 23 (2003) 15-23
    • (2003) Appl. Clay Sci. , vol.23 , pp. 15-23
    • Masashi, N.1    Katsuyuki, K.2    Yasuaki, I.3
  • 35
    • 0000717267 scopus 로고
    • Adsorption of water vapor by montmorillonite. I. Heat of desorption and application of BET theory
    • Mooney R.W., Keenan A.G., and Wood L.A. Adsorption of water vapor by montmorillonite. I. Heat of desorption and application of BET theory. J. Am. Chem. Soc. 74 (1952) 1367-1371
    • (1952) J. Am. Chem. Soc. , vol.74 , pp. 1367-1371
    • Mooney, R.W.1    Keenan, A.G.2    Wood, L.A.3
  • 36
    • 33947455207 scopus 로고
    • Adsorption of water vapor by montmorillonite. II. Effect of exchangeable ions and lattice swelling as measured by X-ray diffraction
    • Mooney R.W., Keenan A.G., and Wood L.A. 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 (1952) 1371-1374
    • (1952) J. Am. Chem. Soc. , vol.74 , pp. 1371-1374
    • Mooney, R.W.1    Keenan, A.G.2    Wood, L.A.3
  • 37
    • 77956843818 scopus 로고
    • Diffusion of ions and uncharged solutes in soils and soil clays
    • Nye P.H. Diffusion of ions and uncharged solutes in soils and soil clays. Adv. Agron. 31 (1979) 225-272
    • (1979) Adv. Agron. , vol.31 , pp. 225-272
    • Nye, P.H.1
  • 39
    • 0142025560 scopus 로고
    • Structure and dynamics of hydrated ions
    • Ohtaki H., and Radnai T. Structure and dynamics of hydrated ions. Chem. Rev. 93 (1993) 1157-1204
    • (1993) Chem. Rev. , vol.93 , pp. 1157-1204
    • Ohtaki, H.1    Radnai, T.2
  • 41
    • 0037135766 scopus 로고    scopus 로고
    • Structure of water adsorbed on a mica surface
    • Park S.-H., and Sposito G. Structure of water adsorbed on a mica surface. Phys. Rev. Lett. 89 (2002) 85501
    • (2002) Phys. Rev. Lett. , vol.89 , pp. 85501
    • Park, S.-H.1    Sposito, G.2
  • 42
    • 0002467378 scopus 로고    scopus 로고
    • Plimpton, S. J. (1995) Fast parallel algorithms for short-range molecular dynamics. J. Comp. Phys. 117, 1-19. The URL is .
    • Plimpton, S. J. (1995) Fast parallel algorithms for short-range molecular dynamics. J. Comp. Phys. 117, 1-19. The URL is .
  • 43
    • 33745700304 scopus 로고    scopus 로고
    • Cation sorption on the muscovite (0 0 1) surface in chloride solutions using high-resolution X-ray reflectivity
    • Schlegel M.L., Nagy K.L., Fenter P., Cheng L., Sturchio N.C., and Jacobsen S.D. Cation sorption on the muscovite (0 0 1) surface in chloride solutions using high-resolution X-ray reflectivity. Geochim. Cosmochim. Acta 70 (2006) 3549-3565
    • (2006) Geochim. Cosmochim. Acta , vol.70 , pp. 3549-3565
    • Schlegel, M.L.1    Nagy, K.L.2    Fenter, P.3    Cheng, L.4    Sturchio, N.C.5    Jacobsen, S.D.6
  • 44
    • 0032462397 scopus 로고    scopus 로고
    • Computer simulation of aqueous pore fluids in 2:1 clay minerals
    • Skipper N.T. Computer simulation of aqueous pore fluids in 2:1 clay minerals. Mineral. Mag. 62 (1998) 657-667
    • (1998) Mineral. Mag. , vol.62 , pp. 657-667
    • Skipper, N.T.1
  • 45
    • 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. Monte Carlo simulation of interlayer molecular structure in swelling clay minerals. 1. Methodology. Clays Clay Miner. 43 (1995) 294-303
    • (1995) Clays Clay Miner. , vol.43 , pp. 294-303
    • Skipper, N.T.1    Chang, F.-R.C.2    Sposito, G.3
  • 46
    • 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. Monte Carlo simulation of interlayer molecular structure in swelling clay minerals. 2. Monolayer hydrates. Clays Clay Miner. 43 (1995) 294-303
    • (1995) Clays Clay Miner. , vol.43 , pp. 294-303
    • Skipper, N.T.1    Chang, F.-R.C.2    Sposito, G.3
  • 49
    • 0032166964 scopus 로고    scopus 로고
    • Molecular computer simulations of the swelling properties and interlayer structure of cesium montmorillonite
    • Smith D.E. Molecular computer simulations of the swelling properties and interlayer structure of cesium montmorillonite. Langmuir 14 (1998) 5959-5967
    • (1998) Langmuir , vol.14 , pp. 5959-5967
    • Smith, D.E.1
  • 50
    • 4344705517 scopus 로고    scopus 로고
    • Molecular simulations of hydration and swelling in clay minerals
    • Smith D.E., Wang Y., and Whitley H.D. Molecular simulations of hydration and swelling in clay minerals. Fluid Phase Equilibria 222 (2004) 189-194
    • (2004) Fluid Phase Equilibria , vol.222 , pp. 189-194
    • Smith, D.E.1    Wang, Y.2    Whitley, H.D.3
  • 51
    • 22944451624 scopus 로고
    • Structure of water adsorbed on smectites
    • Sposito G., and Prost R. Structure of water adsorbed on smectites. Chem. Rev. 82 (1982) 553-573
    • (1982) Chem. Rev. , vol.82 , pp. 553-573
    • Sposito, G.1    Prost, R.2
  • 53
    • 0035872626 scopus 로고    scopus 로고
    • Molecular simulation of interlayer structure and dynamics in 12.4 Å Cs-smectite hydrates
    • Sutton R., and Sposito G. Molecular simulation of interlayer structure and dynamics in 12.4 Å Cs-smectite hydrates. J. Colloid Interface Sci. 237 (2001) 174-184
    • (2001) J. Colloid Interface Sci. , vol.237 , pp. 174-184
    • Sutton, R.1    Sposito, G.2
  • 54
    • 2042490039 scopus 로고    scopus 로고
    • Animated molecular dynamics simulations of hydrated caesium-smectite interlayers
    • Sutton R., and Sposito G. Animated molecular dynamics simulations of hydrated caesium-smectite interlayers. Geochem. Trans. 3 (2002) 73-80
    • (2002) Geochem. Trans. , vol.3 , pp. 73-80
    • Sutton, R.1    Sposito, G.2
  • 55
    • 3042552030 scopus 로고    scopus 로고
    • Molecular simulations of swelling clay minerals
    • Tambach T.J., Hensen E.J.M., and Smit B.J. Molecular simulations of swelling clay minerals. J. Phys. Chem. B 108 (2004) 7586-7596
    • (2004) J. Phys. Chem. B , vol.108 , pp. 7586-7596
    • Tambach, T.J.1    Hensen, E.J.M.2    Smit, B.J.3
  • 56
    • 4544244656 scopus 로고    scopus 로고
    • A molecular mechanism of hysteresis in clay swelling
    • Tambach T.J., Bolhuis P.G., and Smit B. A molecular mechanism of hysteresis in clay swelling. Angew. Chem., Int. Ed. 43 (2004) 2650-2652
    • (2004) Angew. Chem., Int. Ed. , vol.43 , pp. 2650-2652
    • Tambach, T.J.1    Bolhuis, P.G.2    Smit, B.3
  • 57
    • 84880918263 scopus 로고
    • A molecular dynamic simulation of a water model with intramolecular degrees of freedom
    • Teleman O., Jonsson B., and Engstrom S. A molecular dynamic simulation of a water model with intramolecular degrees of freedom. Mol. Phys. 60 (1987) 193-203
    • (1987) Mol. Phys. , vol.60 , pp. 193-203
    • Teleman, O.1    Jonsson, B.2    Engstrom, S.3
  • 58
    • 32044441003 scopus 로고    scopus 로고
    • Hydration energy determines isovalent cation exchange selectivity by clay minerals
    • Teppen B.J., and Miller D.M. Hydration energy determines isovalent cation exchange selectivity by clay minerals. Soil Sci. Soc. Am. J. 70 (2006) 31-40
    • (2006) Soil Sci. Soc. Am. J. , vol.70 , pp. 31-40
    • Teppen, B.J.1    Miller, D.M.2
  • 59
    • 2442636936 scopus 로고    scopus 로고
    • Molecular modeling of water structure in nano-pores between brucite (0 0 1) surfaces
    • Wang J.W., Kalinichev A.G., and Kirkpatrick R.J. Molecular modeling of water structure in nano-pores between brucite (0 0 1) surfaces. Geochim. Cosmochim. Acta 68 (2004) 3351-3365
    • (2004) Geochim. Cosmochim. Acta , vol.68 , pp. 3351-3365
    • Wang, J.W.1    Kalinichev, A.G.2    Kirkpatrick, R.J.3
  • 60
    • 31344460392 scopus 로고    scopus 로고
    • Effects of substrate structure and composition on the structure, dynamics, and energetics of water at mineral surfaces: a molecular dynamics modeling study
    • Wang J.W., Kalinichev A.G., and Kirkpatrick R.J. Effects of substrate structure and composition on the structure, dynamics, and energetics of water at mineral surfaces: a molecular dynamics modeling study. Geochim. Cosmochim. Acta 70 (2006) 562-582
    • (2006) Geochim. Cosmochim. Acta , vol.70 , pp. 562-582
    • Wang, J.W.1    Kalinichev, A.G.2    Kirkpatrick, R.J.3
  • 62
    • 1842731763 scopus 로고    scopus 로고
    • Free energy, energy, and entropy of swelling in Cs-, Na-, and Sr-montmorillonite clays
    • Whitley H.D., and Smith D.E. Free energy, energy, and entropy of swelling in Cs-, Na-, and Sr-montmorillonite clays. J. Chem. Phys. 120 (2004) 5387-5395
    • (2004) J. Chem. Phys. , vol.120 , pp. 5387-5395
    • Whitley, H.D.1    Smith, D.E.2
  • 63
    • 10844273813 scopus 로고    scopus 로고
    • Structure and surface acidity of clay minerals
    • Yariv S., and cross K.H. (Eds), Marcel Dekker, New York
    • Yariv S., and Michaelian K.H. Structure and surface acidity of clay minerals. In: Yariv S., and cross K.H. (Eds). Organo-Clay Complexes and Interactions (2002), Marcel Dekker, New York 1-38
    • (2002) Organo-Clay Complexes and Interactions , pp. 1-38
    • Yariv, S.1    Michaelian, K.H.2
  • 64
    • 0034300112 scopus 로고    scopus 로고
    • Simulations of clay mineral swelling and hydration: dependence upon interlayer ion size and charge
    • Young D.A., and Smith D.E. Simulations of clay mineral swelling and hydration: dependence upon interlayer ion size and charge. J. Chem. Phys. 104 (2000) 9163-9170
    • (2000) J. Chem. Phys. , vol.104 , pp. 9163-9170
    • Young, D.A.1    Smith, D.E.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.