메뉴 건너뛰기




Volumn 67, Issue 5, 2003, Pages 1001-1016

Molecular simulation of the magnetite-water interface

Author keywords

[No Author keywords available]

Indexed keywords

ELECTROLYTE; INTERFACE; IRON; MAGNETITE; MINERAL ALTERATION; OXIDE; WATER;

EID: 0037371059     PISSN: 00167037     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0016-7037(02)00900-6     Document Type: Article
Times cited : (67)

References (39)
  • 1
    • 0001120013 scopus 로고
    • On modeling proton affinity at the oxide water interface
    • Bleam W. F. (1993) On modeling proton affinity at the oxide water interface. J. Colloid Interface Sci. 159, 312-318.
    • (1993) J. Colloid Interface Sci. , vol.159 , pp. 312-318
    • Bleam, W.F.1
  • 3
    • 36549091825 scopus 로고
    • Nonadditivity of ab-initio pair potentials for molecular dynamics of multivalent transition metal ions in water
    • Curtiss L. A., Halley J. W., Hautman J., and Rahman A. (1987) Nonadditivity of ab-initio pair potentials for molecular dynamics of multivalent transition metal ions in water. J. Chem. Phys. 86, 2319-2327.
    • (1987) J. Chem. Phys. , vol.86 , pp. 2319-2327
    • Curtiss, L.A.1    Halley, J.W.2    Hautman, J.3    Rahman, A.4
  • 4
    • 0031713039 scopus 로고    scopus 로고
    • Molecular statics calculations of proton binding to goethite surfaces: Thermodynamic modeling of the surface charging and protonation of goethite in aqueous solution
    • Felmy A. R. and Rustad J. R. (1998) Molecular statics calculations of proton binding to goethite surfaces: Thermodynamic modeling of the surface charging and protonation of goethite in aqueous solution. Geochim. Cosmochim. Acta. 62, 25-31.
    • (1998) Geochim. Cosmochim. Acta , vol.62 , pp. 25-31
    • Felmy, A.R.1    Rustad, J.R.2
  • 5
    • 0034192273 scopus 로고    scopus 로고
    • Electrical double-layer structure at the rutile-water interface as observed in situ with small-period X-ray standing waves
    • Fenter P., Cheng L., Rihs S., Machesky M., Bedzyk M. J., and Sturchio N. C. (2000) Electrical double-layer structure at the rutile-water interface as observed in situ with small-period X-ray standing waves. J. Coll. Interface Sci. 225, 154-165.
    • (2000) J. Coll. Interface Sci. , vol.225 , pp. 154-165
    • Fenter, P.1    Cheng, L.2    Rihs, S.3    Machesky, M.4    Bedzyk, M.J.5    Sturchio, N.C.6
  • 7
    • 0001470765 scopus 로고
    • Gaussian-type basis sets for local spin density functional calculations - Part I: Boron through neon, optimization technique and validation
    • Godbout N., Salahub D. R., Andzelm J., and Wimmer E. (1992) Gaussian-type basis sets for local spin density functional calculations - Part I: Boron through neon, optimization technique and validation. Can. J. Chem. 70, 560-571.
    • (1992) Can. J. Chem. , vol.70 , pp. 560-571
    • Godbout, N.1    Salahub, D.R.2    Andzelm, J.3    Wimmer, E.4
  • 8
    • 4344583378 scopus 로고
    • A polarizable, dissociating molecular dynamics model for liquid water
    • Halley J. W., Rustad J. R., and Rahman A. (1993) A polarizable, dissociating molecular dynamics model for liquid water. J. Chem. Phys. 98, 4110-4119.
    • (1993) J. Chem. Phys. , vol.98 , pp. 4110-4119
    • Halley, J.W.1    Rustad, J.R.2    Rahman, A.3
  • 10
    • 0030602291 scopus 로고    scopus 로고
    • Intrinsic proton affinity of reactive surface groups of metal (hydr)oxides: The bond valence principle
    • Hiemstra T., Venema P., and VanRiemsdijk W. H. (1996) Intrinsic proton affinity of reactive surface groups of metal (hydr)oxides: The bond valence principle. J. Coll. Interface Sci. 184, 680-692.
    • (1996) J. Coll. Interface Sci. , vol.184 , pp. 680-692
    • Hiemstra, T.1    Venema, P.2    VanRiemsdijk, W.H.3
  • 12
    • 49649131370 scopus 로고
    • Adsorption of hydrolyzable metal ions at the oxide-water interface III - A thermodynamic model of adsorption
    • James R. O. and Healy T. W. (1972) Adsorption of hydrolyzable metal ions at the oxide-water interface III - A thermodynamic model of adsorption. J. Coll. Interface Sci. 40, 65-81.
    • (1972) J. Coll. Interface Sci. , vol.40 , pp. 65-81
    • James, R.O.1    Healy, T.W.2
  • 13
    • 0031078522 scopus 로고    scopus 로고
    • 4(001) films by plasma-assisted molecular beam epitaxy
    • 4(001) films by plasma-assisted molecular beam epitaxy. Surf. Sci. 371, 358-370.
    • (1997) Surf. Sci. , vol.371 , pp. 358-370
    • Kim, Y.J.1    Gao, Y.2    Chambers, S.A.3
  • 14
    • 0032409669 scopus 로고    scopus 로고
    • Energetics of stable and metastable low-temperature iron oxides and oxyhydroxides
    • Laberty C. and Navrotsky A. (1998) Energetics of stable and metastable low-temperature iron oxides and oxyhydroxides. Geochim. Cosmochim. Acta, 62, 2905-2913.
    • (1998) Geochim. Cosmochim. Acta , vol.62 , pp. 2905-2913
    • Laberty, C.1    Navrotsky, A.2
  • 16
    • 0001401820 scopus 로고    scopus 로고
    • Momentum conservation law in the Car-Parrinello method
    • Morishita T. and Nose S. (1999) Momentum conservation law in the Car-Parrinello method. Phys. Rev. B. 59, 15126-15132.
    • (1999) Phys. Rev. B , vol.59 , pp. 15126-15132
    • Morishita, T.1    Nose, S.2
  • 17
    • 34547809547 scopus 로고
    • A unified formulation of the constant temperature molecular-dynamics methods
    • Nose S. (1984) A unified formulation of the constant temperature molecular-dynamics methods. J. Chem. Phys. 81, 511-519.
    • (1984) J. Chem. Phys. , vol.81 , pp. 511-519
    • Nose, S.1
  • 18
    • 0035051060 scopus 로고    scopus 로고
    • Structures and energies of AlOOH and FeOOH polymorphs from plane wave pseudopotential calculations
    • Rosso K. M. and Rustad J. R. (2001) Structures and energies of AlOOH and FeOOH polymorphs from plane wave pseudopotential calculations. Am. Mineral. 86, 312-317.
    • (2001) Am. Mineral. , vol.86 , pp. 312-317
    • Rosso, K.M.1    Rustad, J.R.2
  • 19
    • 0343844418 scopus 로고
    • A combined temperature-calorimetric study of ion adsorption at the hematite-electrolyte interface: I. Model of a homogeneous oxide surface
    • 11912-1
    • Rudzinski W., Panas G., Charmas R., Kallay N., Preocanin T., and Piasecki W. (2000a) (1922) A combined temperature-calorimetric study of ion adsorption at the hematite-electrolyte interface: I. Model of a homogeneous oxide surface. J. Phys. Chem. B. 104, 11912-1.
    • (1922) J. Phys. Chem. B , vol.104
    • Rudzinski, W.1    Panas, G.2    Charmas, R.3    Kallay, N.4    Preocanin, T.5    Piasecki, W.6
  • 20
    • 0343844418 scopus 로고
    • A combined temperature-calorimetric study of ion adsorption at the hematite-electrolyte interface: II. Models of a heterogeneous oxide surface
    • 11923-1
    • Rudzinski W., Panas G., Charmas R., Kallay N., Preocanin T., and Piasecki W. (2000b) (1935) A combined temperature-calorimetric study of ion adsorption at the hematite-electrolyte interface: II. Models of a heterogeneous oxide surface. J. Phys. Chem. B. 104, 11923-1.
    • (1935) J. Phys. Chem. B. , vol.104
    • Rudzinski, W.1    Panas, G.2    Charmas, R.3    Kallay, N.4    Preocanin, T.5    Piasecki, W.6
  • 21
    • 36448999671 scopus 로고
    • Molecular dynamics simulation of iron(III) and its hydrolysis products in aqueous solution
    • Rustad J. R., Hay B. P., and Halley J. W. (1995) Molecular dynamics simulation of iron(III) and its hydrolysis products in aqueous solution. J. Chem. Phys. 102, 427-431.
    • (1995) J. Chem. Phys. , vol.102 , pp. 427-431
    • Rustad, J.R.1    Hay, B.P.2    Halley, J.W.3
  • 22
    • 0029729638 scopus 로고    scopus 로고
    • Molecular statics calculation of proton binding to goethite surfaces: A new approach to estimation of stability constants for multisite surface complexation models
    • Rustad J. R., Felmy A. R., and Hay B. P. (1996) Molecular statics calculation of proton binding to goethite surfaces: A new approach to estimation of stability constants for multisite surface complexation models. Geochim. Cosmochim. Acta 60, 1563-1576.
    • (1996) Geochim. Cosmochim. Acta , vol.60 , pp. 1563-1576
    • Rustad, J.R.1    Felmy, A.R.2    Hay, B.P.3
  • 23
    • 0033531629 scopus 로고    scopus 로고
    • Trivalent ion hydrolysis reactions: A linear free energy relationship based on density functional electronic structure calculations
    • Rustad J. R., Dixon D. A., Rosso K. M., and Felmy A. R. (1999) Trivalent ion hydrolysis reactions: A linear free energy relationship based on density functional electronic structure calculations. J. Am. Chem. Soc. 121, 3234-3235.
    • (1999) J. Am. Chem. Soc. , vol.121 , pp. 3234-3235
    • Rustad, J.R.1    Dixon, D.A.2    Rosso, K.M.3    Felmy, A.R.4
  • 24
    • 0034088386 scopus 로고    scopus 로고
    • 3-hydroxo functional groups from ab initio electronic structure calculations
    • 3-hydroxo functional groups from ab initio electronic structure calculations. Geochim. Cosmochim. Acta 64, 1675-1680.
    • (2000) Geochim. Cosmochim. Acta , vol.64 , pp. 1675-1680
    • Rustad, J.R.1    Dixon, D.A.2    Felmy, A.R.3
  • 25
    • 33845514888 scopus 로고    scopus 로고
    • Molecular models of surface relaxation, hydroxylation, and surface charging at oxide-water interfaces
    • (eds R. T. Cygan and J. D. Kubick). Rev. Mineral. Geochem.
    • Rustad J. R. Molecular models of surface relaxation, hydroxylation, and surface charging at oxide-water interfaces. In Molecular Modeling Theory: Applications in the Geosciences (eds R. T. Cygan and J. D. Kubick). 2001 Rev. Mineral. Geochem. 2, 169-197.
    • (2001) Molecular Modeling Theory: Applications in the Geosciences , vol.2 , pp. 169-197
    • Rustad, J.R.1
  • 26
    • 0013436421 scopus 로고    scopus 로고
    • The magnetite (001) surface: Insights from molecular dynamics calculations
    • (eds. A. Meike, A. Gonis, P.E. Turchi, and K. Rajan). Kluwer Academic/Plenum Publishers, Dordrecht, The Netherlands
    • Rustad J. R., Wasserman E., and Felmy A. R. (2001) The magnetite (001) surface: Insights from molecular dynamics calculations. In Properties of Complex Inorganic Solids, Vol. II. (eds. A. Meike, A. Gonis, P. E. Turchi, and K. Rajan). Kluwer Academic/Plenum Publishers, Dordrecht, The Netherlands, pp. 499-509.
    • (2001) Properties of Complex Inorganic Solids , vol.2 , pp. 499-509
    • Rustad, J.R.1    Wasserman, E.2    Felmy, A.R.3
  • 27
    • 0042850661 scopus 로고    scopus 로고
    • Molecular statics calculations of acid/base reactions on magnetite (001)
    • (ed: J.W. Halley), Chap. 9, ACS Symposium Series 789, American Chemical Society, Washington, D.C
    • Rustad J. R. and Felmy A. R. (2001) Molecular statics calculations of acid/base reactions on magnetite (001). In Solid-Liquid Interface Theory (ed: J.W. Halley), Chap. 9, pp. 113. ACS Symposium Series 789, American Chemical Society, Washington, D.C.
    • (2001) Solid-Liquid Interface Theory , pp. 113
    • Rustad, J.R.1    Felmy, A.R.2
  • 30
    • 36549102663 scopus 로고
    • A polarizable model for water using distributed charge sites
    • Sprik M. and Klein M. L. (1988) A polarizable model for water using distributed charge sites. J. Chem. Phys. 89, 7556-7560.
    • (1988) J. Chem. Phys. , vol.89 , pp. 7556-7560
    • Sprik, M.1    Klein, M.L.2
  • 32
    • 36749115718 scopus 로고
    • Polarization model for water and its ionic dissociation products
    • Stillinger F. H. and David C. W. (1978) Polarization model for water and its ionic dissociation products. J. Chem. Phys. 69, 1473-1484.
    • (1978) J. Chem. Phys. , vol.69 , pp. 1473-1484
    • Stillinger, F.H.1    David, C.W.2
  • 36
    • 0034076081 scopus 로고    scopus 로고
    • Magnetite surface charge studies to 290 degrees C from in situ pH titrations
    • Wesolowski D. J., Machesky M. L., Palmer D. A., and Anovitz L. M. (2000) Magnetite surface charge studies to 290 degrees C from in situ pH titrations. Chem. Geol. 167, 193-229.
    • (2000) Chem. Geol. , vol.167 , pp. 193-229
    • Wesolowski, D.J.1    Machesky, M.L.2    Palmer, D.A.3    Anovitz, L.M.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.