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Volumn 13, Issue , 2005, Pages 240-285

Molecular modeling of the vibrational spectra of interlayer and surface species of layered double hydroxides

Author keywords

[No Author keywords available]

Indexed keywords

HYDROXIDE;

EID: 19944416226     PISSN: 1521740X     EISSN: None     Source Type: Book Series    
DOI: 10.1346/cms-wls-13.9     Document Type: Review
Times cited : (32)

References (80)
  • 1
    • 0037177623 scopus 로고    scopus 로고
    • Thermochemistry and aqueous solubilities of hydrotalcite-like solids
    • Allada, R.K., Navrotsky, A., Berbeco, H.T. and Casey, W.H. (2002) Thermochemistry and aqueous solubilities of hydrotalcite-like solids. Science, 296, 721-723.
    • (2002) Science , vol.296 , pp. 721-723
    • Allada, R.K.1    Navrotsky, A.2    Berbeco, H.T.3    Casey, W.H.4
  • 8
    • 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. (1981) Interaction models for water in relation to protein hydration. In Pullman, B., Ed., Intermolecular Forces, 331 p. Riedel: Dordrecht, The Netherlands.
    • (1981) Intermolecular Forces , pp. 331
    • Berendsen, H.J.C.1    Postma, J.P.M.2    van Gunsteren, W.F.3    Hermans, J.4
  • 10
    • 0000937870 scopus 로고
    • Molecular dynamics computer simulations of solvation in hydrogen bonded systems
    • Bopp, P. (1987) Molecular dynamics computer simulations of solvation in hydrogen bonded systems. Pure and Applied Chemistry, 59, 1071-1082.
    • (1987) Pure and Applied Chemistry , vol.59 , pp. 1071-1082
    • Bopp, P.1
  • 11
    • 0011493669 scopus 로고
    • An improved potential for non-rigid water molecules in the liquid phase
    • Bopp, P., Jancsó, G. and Heinzinger, K. (1983) An improved potential for non-rigid water molecules in the liquid phase. Chemical Physics Letters, 98, 129-133
    • (1983) Chemical Physics Letters , vol.98 , pp. 129-133
    • Bopp, P.1    Jancsó, G.2    Heinzinger, K.3
  • 12
    • 0034299187 scopus 로고    scopus 로고
    • Vibrational spectra and structure of kaolinite: A computer simulation study
    • 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.
    • (2000) Journal of Physical Chemistry B , vol.104 , pp. 9210-9217
    • Bougeard, D.1    Smirnov, K.2    Geidel, E.3
  • 15
    • 0026414766 scopus 로고
    • Hydratalcite-type anion clays: Preparation, properties and applications
    • Cavani, F., Trifiro, F. and Vaccari, A. (1991) Hydratalcite-type anion clays: preparation, properties and applications. Catalysis Today, 11, 173-301.
    • (1991) Catalysis Today , vol.11 , pp. 173-301
    • Cavani, F.1    Trifiro, F.2    Vaccari, A.3
  • 17
    • 53149095072 scopus 로고    scopus 로고
    • Molecular-based modeling of water and aqueous solutions at supercritical conditions
    • Chialvo, A.A. and Cummings, P.T. (1999) Molecular-based modeling of water and aqueous solutions at supercritical conditions. Advances in Chemical Physics, 109, 115-205.
    • (1999) Advances in Chemical Physics , vol.109 , pp. 115-205
    • Chialvo, A.A.1    Cummings, P.T.2
  • 18
    • 0000743338 scopus 로고    scopus 로고
    • New synthetic routes to hydrotalcite-like compounds-characterization and properties of the obtained materials
    • Costantino, U., Marmottini, M., Nocchetti, M. and Vivani, R. (1998) New synthetic routes to hydrotalcite-like compounds-characterization and properties of the obtained materials. European Journal of Inorganic Chemistry, 1998, 1439-1446.
    • (1998) European Journal of Inorganic Chemistry , vol.1998 , pp. 1439-1446
    • Costantino, U.1    Marmottini, M.2    Nocchetti, M.3    Vivani, R.4
  • 19
    • 1842594981 scopus 로고    scopus 로고
    • Molecular modeling in mineralogy and geochemistry
    • Cygan, R.T. (2001) Molecular modeling in mineralogy and geochemistry . Reviews in Mineralogy and Geochemistry, 42, 1-35.
    • (2001) Reviews in Mineralogy and Geochemistry , vol.42 , pp. 1-35
    • Cygan, R.T.1
  • 20
    • 33845515333 scopus 로고    scopus 로고
    • Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general forcefield
    • (submitted)
    • Cygan, R. T., Liang, J.-J. and A. G. Kalinichev (2003). Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general forcefield. Journal of Physical Chemistry B, (submitted).
    • (2003) Journal of Physical Chemistry B
    • Cygan, R.T.1    Liang, J.-J.2    Kalinichev, A.G.3
  • 22
    • 0030532273 scopus 로고    scopus 로고
    • Ab initio generalized valence force field for zeolite modeling. 1. Siliceous zeolites
    • Ermoshin, V.A., Smirnov, K.S. and Bougeard, D. (1996a) Ab initio generalized valence force field for zeolite modeling. 1. Siliceous zeolites. Chemical Physics, 202, 53-61.
    • (1996) Chemical Physics , vol.202 , pp. 53-61
    • Ermoshin, V.A.1    Smirnov, K.S.2    Bougeard, D.3
  • 23
    • 0030240463 scopus 로고    scopus 로고
    • Ab initio generalized valence force field for zeolite modeling. 2. Aluminosilicates
    • Ermoshin, V.A., Smirnov, K.S. and Bougeard, D. (1996b) Ab initio generalized valence force field for zeolite modeling. 2. Aluminosilicates. Chemical Physics, 209, 41-51.
    • (1996) Chemical Physics , vol.209 , pp. 41-51
    • Ermoshin, V.A.1    Smirnov, K.S.2    Bougeard, D.3
  • 27
    • 33845540289 scopus 로고    scopus 로고
    • Simulating the crystal structures and properties of ionic materials from interatomic potentials
    • Gale, J.D. (2001) Simulating the crystal structures and properties of ionic materials from interatomic potentials. Reviews in Mineralogy and Geochemistry, 42, 37-62.
    • (2001) Reviews in Mineralogy and Geochemistry , vol.42 , pp. 37-62
    • Gale, J.D.1
  • 28
    • 0036836445 scopus 로고    scopus 로고
    • A reappraisal of what we have learnt during three decades of computer simulations on water
    • 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.
    • (2002) Journal of Molecular Liquids , vol.101 , pp. 219-260
    • Guillot, B.1
  • 30
    • 0001313047 scopus 로고
    • Molecular dynamics simulation of aqueous systems
    • Edited by C.R.A.Catlow et al., Kluwer Academic Publishers, Dordrecht
    • Heinzinger, K. (1990) Molecular dynamics simulation of aqueous systems. In: Computer Modelling of Fluids, Polymers and Solids. Edited by C.R.A.Catlow et al., Kluwer Academic Publishers, Dordrecht, pp 357-394
    • (1990) Computer Modelling of Fluids, Polymers and Solids , pp. 357-394
    • Heinzinger, K.1
  • 32
    • 0028312793 scopus 로고
    • Molecular mechanics potential for silica and zeolite catalysts based on ab initio calculations. 1. Dense and microporous silica
    • Hill, J. and Sauer, J. (1994) Molecular mechanics potential for silica and zeolite catalysts based on ab initio calculations. 1. Dense and microporous silica. Journal of Physical Chemistry, 98, 1238-1244.
    • (1994) Journal of Physical Chemistry , vol.98 , pp. 1238-1244
    • Hill, J.1    Sauer, J.2
  • 33
    • 33751156528 scopus 로고
    • Molecular mechanics potential for silica and zeolite catalysts based on ab initio calculations. 2. Aluminosilicates
    • Hill, J. and Sauer, J. (1995) Molecular mechanics potential for silica and zeolite catalysts based on ab initio calculations. 2. Aluminosilicates. Journal of Physical Chemistry, 99, 9536-9550.
    • (1995) Journal of Physical Chemistry , vol.99 , pp. 9536-9550
    • Hill, J.1    Sauer, J.2
  • 34
    • 0033808192 scopus 로고    scopus 로고
    • 77Se NMR and XRD study of the structure and dynamics of seleno-oxyanions in hydrotalcite-like compounds
    • 77Se NMR and XRD study of the structure and dynamics of seleno-oxyanions in hydrotalcite-like compounds. Chemistry of Materials, 12, 1890-1897.
    • (2000) Chemistry of Materials , vol.12 , pp. 1890-1897
    • Hou, X.1    Kirkpatrick, R.J.2
  • 38
    • 0034023096 scopus 로고    scopus 로고
    • 15N NMR study of the structure and dynamics in hydrotalcite-like compounds (HTs)
    • 15N NMR study of the structure and dynamics in hydrotalcite-like compounds (HTs), American Mineralogist, 85, 173-180.
    • (2000) American Mineralogist , vol.85 , pp. 173-180
    • Hou, X.1    Kirkpatrick, R.J.2    Kim, Y.3
  • 42
    • 0000255593 scopus 로고    scopus 로고
    • Properties of water adsorbed in anionic clays: A neutron scattering study
    • Kagunya, W.W. (1996) Properties of water adsorbed in anionic clays: A neutron scattering study. Journal of Physical Chemistry, 100 , 327-330.
    • (1996) Journal of Physical Chemistry , vol.100 , pp. 327-330
    • Kagunya, W.W.1
  • 43
    • 0031548311 scopus 로고    scopus 로고
    • Dynamics of water in hydrotalcite
    • 234-236
    • Kagunya, W., Dutta, P.K. and Lei, Z. (1997) Dynamics of water in hydrotalcite. Physica B, 234-236, 910-913.
    • (1997) Physica B , pp. 910-913
    • Kagunya, W.1    Dutta, P.K.2    Lei, Z.3
  • 44
    • 0032381399 scopus 로고    scopus 로고
    • Vibrational modes in layered double hydroxides and their calcined derivatives
    • 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.
    • (1998) Chemical Physics , vol.236 , pp. 225-234
    • Kagunya, W.1    Baddour-Hadjean, R.2    Kooli, F.3    Jones, W.4
  • 45
    • 0010689781 scopus 로고    scopus 로고
    • Molecular simulations of liquid and supercritical water: Thermodynamics, structure, and hydrogen bonding
    • Kalinichev, A.G. (2001) Molecular simulations of liquid and supercritical water: Thermodynamics, structure, and hydrogen bonding. Reviews in Mineralogy and Geochemistry, 42, 83-129.
    • (2001) Reviews in Mineralogy and Geochemistry , vol.42 , pp. 83-129
    • Kalinichev, A.G.1
  • 46
    • 0036679069 scopus 로고    scopus 로고
    • Molecular dynamics modeling of chloride binding to the surfaces of Ca hydroxide, hydrated Ca-aluminate and Ca-silicate phases
    • 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.
    • (2002) Chemistry of Materials , vol.14 , pp. 3539-3549
    • Kalinichev, A.G.1    Kirkpatrick, R.J.2
  • 47
    • 0033870664 scopus 로고    scopus 로고
    • 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)
    • 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.
    • (2000) American Mineralogist , vol.85 , pp. 1046-1052
    • Kalinichev, A.G.1    Kirkpatrick, R.J.2    Cygan, R.T.3
  • 49
    • 0005551522 scopus 로고    scopus 로고
    • 35Cl NMR and molecular dynamics modeling studies
    • Skalny, J., ed., American Ceramic Society, Materials Science of Concrete Special Volume
    • 35Cl NMR and molecular dynamics modeling studies, in Skalny, J., ed., Calcium Hydroxide in Concrete, American Ceramic Society, Materials Science of Concrete Special Volume , 77-92.
    • (2001) Calcium Hydroxide in Concrete , pp. 77-92
    • Kirkpatrick, R.J.1    Yu, P.2    Kalinichev, A.3
  • 51
    • 0026821391 scopus 로고
    • The evaluation of power spectra in molecular dynamics simulations of anharmonic solids and surface
    • Kleinhesselink, D. and Wolfsberg, M. (1992) The evaluation of power spectra in molecular dynamics simulations of anharmonic solids and surface. Surface Science, 262, 189-207.
    • (1992) Surface Science , vol.262 , pp. 189-207
    • Kleinhesselink, D.1    Wolfsberg, M.2
  • 52
    • 0034745583 scopus 로고    scopus 로고
    • Heating stage Raman and infrared emission spectroscopic study of the dehydroxylation of synthetic Mg-hydrotalcite
    • Kloprogge, J.T., Hickey, L. and Frost, R.L. (2001) Heating stage Raman and infrared emission spectroscopic study of the dehydroxylation of synthetic Mg-hydrotalcite. Applied Clay Science, 18, 37-49.
    • (2001) Applied Clay Science , vol.18 , pp. 37-49
    • Kloprogge, J.T.1    Hickey, L.2    Frost, R.L.3
  • 54
    • 33845536777 scopus 로고    scopus 로고
    • Interpretation of vibrational spectra using molecular orbital theory calculations
    • Kubicki, J.D. (2001) Interpretation of vibrational spectra using molecular orbital theory calculations. Reviews in Mineralogy and Geochemistry, 42, 459-483.
    • (2001) Reviews in Mineralogy and Geochemistry , vol.42 , pp. 459-483
    • Kubicki, J.D.1
  • 55
    • 0001984019 scopus 로고
    • Quantum mechanical potential surfaces and calculations on minerals and molecular clusters
    • Lasaga, A.C. and Gibbs, G.V. (1988) Quantum mechanical potential surfaces and calculations on minerals and molecular clusters. Physics and Chemistry of Minerals, 16, 29-41.
    • (1988) Physics and Chemistry of Minerals , vol.16 , pp. 29-41
    • Lasaga, A.C.1    Gibbs, G.V.2
  • 56
    • 0012303472 scopus 로고    scopus 로고
    • Systematic study of the spectroscopic properties of isotopically substituted water by MD simulations
    • Lu, T., Toth, G. and Heinzinger, K. (1996) Systematic study of the spectroscopic properties of isotopically substituted water by MD simulations. Journal of Physical Chemistry, 100, 1336-1339.
    • (1996) Journal of Physical Chemistry , vol.100 , pp. 1336-1339
    • Lu, T.1    Toth, G.2    Heinzinger, K.3
  • 58
    • 85061280142 scopus 로고
    • Symmetry, group theory and quantum mechanics
    • McMillan, P.F. and Hess, A.C. (1988) Symmetry, group theory and quantum mechanics. Reviews in Mineralogy, 18, 11-61.
    • (1988) Reviews in Mineralogy , vol.18 , pp. 11-61
    • McMillan, P.F.1    Hess, A.C.2
  • 61
    • 0021027165 scopus 로고
    • Anion-exchange properties of hydrotalcite-like compounds
    • Miyata, S. (1983) Anion-exchange properties of hydrotalcite-like compounds. Clays and Clay Minerals, 31, 305-311.
    • (1983) Clays and Clay Minerals , vol.31 , pp. 305-311
    • Miyata, S.1
  • 63
    • 0006480816 scopus 로고    scopus 로고
    • Synthesis, characterization and applications of layered double hydroxides containing organic guests
    • Newman, S. and Jones, W. (1998) Synthesis, characterization and applications of layered double hydroxides containing organic guests. New Journal of Chemistry, 22, 105-115.
    • (1998) New Journal of Chemistry , vol.22 , pp. 105-115
    • Newman, S.1    Jones, W.2
  • 69
    • 0001442249 scopus 로고    scopus 로고
    • A molecular dynamics study of structure and short-time dynamics of water in kaolinite
    • Smirnov, K.S. and Bougeard, D. (1999) A molecular dynamics study of structure and short-time dynamics of water in kaolinite. Journal of Physical Chemistry B, 103, 5266-5273.
    • (1999) Journal of Physical Chemistry B , vol.103 , pp. 5266-5273
    • Smirnov, K.S.1    Bougeard, D.2
  • 70
    • 0011108916 scopus 로고
    • Computer simulations of NaCl association in polarizable water
    • Smith, D. E. and Dang, L. X. (1994) Computer simulations of NaCl association in polarizable water. Journal of Chemical Physics, 100, 3757-3766.
    • (1994) Journal of Chemical Physics , vol.100 , pp. 3757-3766
    • Smith, D.E.1    Dang, L.X.2
  • 71
    • 0000595632 scopus 로고
    • Crystal structure of some double hydroxide minerals
    • Taylor, H. (1973) Crystal structure of some double hydroxide minerals. Mineralogical Magazine, 39, 377-389.
    • (1973) Mineralogical Magazine , vol.39 , pp. 377-389
    • Taylor, H.1
  • 72
    • 84880918263 scopus 로고
    • A molecular dynamics simulation of a water model with intramolecular degrees of freedom
    • 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.
    • (1987) Molecular Physics , vol.60 , pp. 193-203
    • Teleman, O.1    Jönsson, B.2    Engström, S.3
  • 73
    • 0031078536 scopus 로고    scopus 로고
    • Molecular dynamics modeling of clay minerals.1. Gibbsite, kaolinite, pyrophyllite, and beidellite
    • 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.
    • (1997) Journal of Physical Chemistry B , vol.101 , pp. 1579-1587
    • Teppen, B.J.1    Rasmussen, K.2    Bertsch, P.M.3    Miller, D.M.4    Schafer, L.5
  • 75
    • 0343614206 scopus 로고    scopus 로고
    • A systematic study of water models for molecular simulation: Derivation of water models optimized for use with a reaction field
    • Van der Spoel, D., Van Maaren, P.J. and Berendsen, H.J.C. (1998) A systematic study of water models for molecular simulation: Derivation of water models optimized for use with a reaction field. Journal of Chemical Physics, 108, 10220-10230
    • (1998) Journal of Chemical Physics , vol.108 , pp. 10220-10230
    • Van der Spoel, D.1    Van Maaren, P.J.2    Berendsen, H.J.C.3
  • 76
    • 0031433948 scopus 로고    scopus 로고
    • Cation ordering in synthetic layered double hydroxides
    • Vucelic, M., Jones, W. and Moggridge, G.D. (1997) Cation ordering in synthetic layered double hydroxides. Clays and Clay Minerals, 45, 803-817.
    • (1997) Clays and Clay Minerals , vol.45 , pp. 803-817
    • Vucelic, M.1    Jones, W.2    Moggridge, G.D.3
  • 78
    • 0035118904 scopus 로고    scopus 로고
    • Molecular modeling of the structure and energetics of hydrotalcite hydration
    • Wang, J., Kalinichev, A.G., Kirkpatrick, R.J. and Hou, X. (2001) Molecular modeling of the structure and energetics of hydrotalcite hydration. Chemistry of Materials, 13, 145-150.
    • (2001) Chemistry of Materials , vol.13 , pp. 145-150
    • Wang, J.1    Kalinichev, A.G.2    Kirkpatrick, R.J.3    Hou, X.4
  • 79
    • 0037293295 scopus 로고    scopus 로고
    • Interlayer dynamics in Cl-hydrotalcite: Far-infrared spectroscopy and molecular dynamics modeling
    • Wang, J., Kalinichev, A.G., Amonette, J.E. and Kirkpatrick, R. J. (2003) Interlayer dynamics in Cl-hydrotalcite: far-infrared spectroscopy and molecular dynamics modeling, American Mineralogist, 88, 398-409.
    • (2003) American Mineralogist , vol.88 , pp. 398-409
    • Wang, J.1    Kalinichev, A.G.2    Amonette, J.E.3    Kirkpatrick, R.J.4
  • 80
    • 0032050527 scopus 로고    scopus 로고
    • Nanoscale image of molecular adsorption of metal complexes on the surface of a hydrotalcite crystal
    • Yao, K., Taniguchi, M., Nakata, M., Takahashi, M. and Yamagishi, A. (1998) Nanoscale image of molecular adsorption of metal complexes on the surface of a hydrotalcite crystal. Langmuir, 14, 2410-2414.
    • (1998) Langmuir , vol.14 , pp. 2410-2414
    • Yao, K.1    Taniguchi, M.2    Nakata, M.3    Takahashi, M.4    Yamagishi, A.5


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