메뉴 건너뛰기




Volumn 68, Issue 19, 2004, Pages 3909-3918

Ab initio calculation of 1H, 17O, 27Al and 29Si NMR parameters, vibrational frequencies and bonding energetics in hydrous silica and Na-aluminosilicate glasses

Author keywords

[No Author keywords available]

Indexed keywords

GEOCHEMISTRY; LATTICE DYNAMICS; NUCLEAR MAGNETIC RESONANCE; SILICA; SILICATE;

EID: 9144256209     PISSN: 00167037     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.gca.2004.03.027     Document Type: Article
Times cited : (25)

References (55)
  • 1
    • 0028870778 scopus 로고
    • 2O-bearing granitic melts and implications for melt extraction and transport
    • 2 O-bearing granitic melts and implications for melt extraction and transport Earth Planet. Sci. Lett. 132 1995 199-211
    • (1995) Earth Planet. Sci. Lett. , vol.132 , pp. 199-211
    • Baker, D.R.1    Vaillancourt, J.2
  • 2
    • 85028716613 scopus 로고
    • The importance of volatile constituents
    • (ed. H.S. Yoder) Princeton University Press Princeton, NJ
    • C.W. Burnham The importance of volatile constituents In: The Evolution of Igneous Rocks (ed. H.S. Yoder) 1979 Princeton University Press Princeton, NJ 439-482
    • (1979) The Evolution of Igneous Rocks , pp. 439-482
    • Burnham, C.W.1
  • 3
    • 0033284628 scopus 로고    scopus 로고
    • Si-29 solid state NMR of hydroxyl groups in silica from first principle calculations
    • J. Casanovas G. Pacchioni F. Illas Si-29 solid state NMR of hydroxyl groups in silica from first principle calculations Mater. Sci. Eng. B Solid State Mater Adv. Technol. B68 1999 16-21
    • (1999) Mater. Sci. Eng. B , vol.B68 , pp. 16-21
    • Casanovas, J.1    Pacchioni, G.2    Illas, F.3
  • 4
    • 0343590826 scopus 로고
    • Interior hydroxyls of the silica-gel system as studied by Si-29 CP-MAS NMR-spectroscopy
    • I.S. Chuang D.R. Kinney G.E. Maciel Interior hydroxyls of the silica-gel system as studied by Si-29 CP-MAS NMR-spectroscopy J. Am. Chem. Soc. 115 1993 8695-8705
    • (1993) J. Am. Chem. Soc. , vol.115 , pp. 8695-8705
    • Chuang, I.S.1    Kinney, D.R.2    Maciel, G.E.3
  • 5
    • 0041878800 scopus 로고    scopus 로고
    • 17O quadrupolar coupling parameters on Si-O distance and Si-O-Si angle
    • 17O quadrupolar coupling parameters on Si-O distance and Si-O-Si angle J. Phys Condens Matter 15 2003 S2387-S2395
    • (2003) J. Phys , vol.15
    • Clark, T.M.1    Grandinetti, P.J.2
  • 6
    • 0030165874 scopus 로고    scopus 로고
    • O-17 MAS NMR investigation of the structure of calcium silicate hydrate gel
    • X.D. Cong R.J. Kirkpatrick O-17 MAS NMR investigation of the structure of calcium silicate hydrate gel J. Am. Ceram. Soc. 79 1996 1585-1592
    • (1996) J. Am. Ceram. Soc. , vol.79 , pp. 1585-1592
    • Cong, X.D.1    Kirkpatrick, R.J.2
  • 8
    • 0022179985 scopus 로고
    • Effects of fluorine and water on the viscosity of albite melt at high pressure: A preliminary investigation
    • D.B. Dingwell B.O. Mysen Effects of fluorine and water on the viscosity of albite melt at high pressure A preliminary investigation Earth Planet. Sci. Lett. 74 1985 266-274
    • (1985) Earth Planet. Sci. Lett. , vol.74 , pp. 266-274
    • Dingwell, D.B.1    Mysen, B.O.2
  • 9
    • 0032453778 scopus 로고    scopus 로고
    • Melt viscosities in the system Na-Fe-Si-O-F-Cl: Contrasting effect of F and Cl in alkaline melts
    • D.B. Dingwell K.U. Hess Melt viscosities in the system Na-Fe-Si-O-F-Cl Contrasting effect of F and Cl in alkaline melts Am. Mineral. 83 1998 1016-1021
    • (1998) Am. Mineral. , vol.83 , pp. 1016-1021
    • Dingwell, D.B.1    Hess, K.U.2
  • 11
    • 0023467658 scopus 로고
    • A study of the structural role of water in hydrous silica glass using cross-polarization magic angle spinning NMR
    • I. Farnan S.C. Kohn R. Dupree A study of the structural role of water in hydrous silica glass using cross-polarization magic angle spinning NMR Geochim. Cosomochim. Acta 51 1987 2869-2874
    • (1987) Geochim. Cosomochim. Acta , vol.51 , pp. 2869-2874
    • Farnan, I.1    Kohn, S.C.2    Dupree, R.3
  • 12
    • 0033258907 scopus 로고    scopus 로고
    • Oxygen-17-induced proton relaxation rates for alcohols and alcohol solutions
    • T.C. Farrar M.A. Wendt M.D. Zeidler Oxygen-17-induced proton relaxation rates for alcohols and alcohol solutions J. Brazil Chem. Soc. 10 1999 321-325
    • (1999) J. Brazil Chem. Soc. , vol.10 , pp. 321-325
    • Farrar, T.C.1    Wendt, M.A.2    Zeidler, M.D.3
  • 13
    • 84962456177 scopus 로고    scopus 로고
    • Molecular orbital modeling and transition state theory in the geosciences
    • M. Felipe Y. Xiao J.D. Kubicki Molecular orbital modeling and transition state theory in the geosciences Rev. Mineral. Geochem. 42 2001 485-531
    • (2001) Rev. Mineral. Geochem. , vol.42 , pp. 485-531
    • Felipe, M.1    Xiao, Y.2    Kubicki, J.D.3
  • 16
    • 0032926866 scopus 로고    scopus 로고
    • The effects of silica and water on the viscosity of hydrous quartzofeldspathic melts
    • F. Holtz J. Roux S. Ohlhorst H. Behrens F. Schulze The effects of silica and water on the viscosity of hydrous quartzofeldspathic melts Am. Mineral. 84 1999 27-36
    • (1999) Am. Mineral. , vol.84 , pp. 27-36
    • Holtz, F.1    Roux, J.2    Ohlhorst, S.3    Behrens, H.4    Schulze, F.5
  • 17
    • 0000799536 scopus 로고
    • Multinuclear solid-state NMR study of the local structure of SiOHAl groups and their interaction with probe-molecules in dehydrated faujasite, mordenite and zeolite ZSM-5
    • M. Hunger T. Horvath Multinuclear solid-state NMR study of the local structure of SiOHAl groups and their interaction with probe-molecules in dehydrated faujasite, mordenite and zeolite ZSM-5 Berichte Bunsen-Gesellschaft 99 1995 1316-1320
    • (1995) Berichte Bunsen-Gesellschaft , vol.99 , pp. 1316-1320
    • Hunger, M.1    Horvath, T.2
  • 18
    • 0024879080 scopus 로고
    • A multinuclear magnetic resonance study of the structure of hydrous albite glasses
    • S.C. Kohn R. Dupree M.E. Smith A multinuclear magnetic resonance study of the structure of hydrous albite glasses Geochim. Cosmochim. Acta 53 1989 2925-2935
    • (1989) Geochim. Cosmochim. Acta , vol.53 , pp. 2925-2935
    • Kohn, S.C.1    Dupree, R.2    Smith, M.E.3
  • 19
    • 0026486888 scopus 로고
    • The interaction between water and aluminosilicate magmas
    • S.C. Kohn R. Dupree M.G. Mortuza The interaction between water and aluminosilicate magmas Chem. Geol. 96 1992 399-409
    • (1992) Chem. Geol. , vol.96 , pp. 399-409
    • Kohn, S.C.1    Dupree, R.2    Mortuza, M.G.3
  • 21
    • 0034098287 scopus 로고    scopus 로고
    • The dissolution mechanisms of water in silicate melts; a synthesis of recent data
    • S.C. Kohn The dissolution mechanisms of water in silicate melts; a synthesis of recent data Mineral. Mag. 64 2000 389-408
    • (2000) Mineral. Mag. , vol.64 , pp. 389-408
    • Kohn, S.C.1
  • 22
    • 0027456072 scopus 로고
    • Molecular orbital calculations of vibrations in three-membered aluminosilicate rings
    • J.D. Kubicki D. Sykes Molecular orbital calculations of vibrations in three-membered aluminosilicate rings Phys. Chem. Miner. 19 1993 381-391
    • (1993) Phys. Chem. Miner. , vol.19 , pp. 381-391
    • Kubicki, J.D.1    Sykes, D.2
  • 23
    • 0036362069 scopus 로고    scopus 로고
    • Molecular orbital calculations on aluminosilicate tricluster molecules: Implications for the structure of aluminosilicate glasses
    • J.D. Kubicki M.J. Toplis Molecular orbital calculations on aluminosilicate tricluster molecules Implications for the structure of aluminosilicate glasses Am. Mineral. 87 2002 668-678
    • (2002) Am. Mineral. , vol.87 , pp. 668-678
    • Kubicki, J.D.1    Toplis, M.J.2
  • 25
    • 0036889768 scopus 로고    scopus 로고
    • In support of a Si-O-Si depolymerisation model for water dissolving in albite glasses: Information from ab initio NMR calculations
    • Y. Liu H. Nekvasil H. Long In support of a Si-O-Si depolymerisation model for water dissolving in albite glasses Information from ab initio NMR calculations Geochim. Cosmochim. Acta 66 2002 4149-4163
    • (2002) Geochim. Cosmochim. Acta , vol.66 , pp. 4149-4163
    • Liu, Y.1    Nekvasil, H.2    Long, H.3
  • 26
    • 0006755755 scopus 로고
    • Experimental and theoretical determination of the temperature dependence of the deuteron and oxygen quadrupole coupling constants in liquid water
    • R. Ludwig F. Weinhold T.C. Farrar Experimental and theoretical determination of the temperature dependence of the deuteron and oxygen quadrupole coupling constants in liquid water J. Chem. Phys. 103 1995 6941-6950
    • (1995) J. Chem. Phys. , vol.103 , pp. 6941-6950
    • Ludwig, R.1    Weinhold, F.2    Farrar, T.C.3
  • 29
    • 0000196659 scopus 로고
    • 29Si NMR study of silicate and aluminosilicate glasses: The effect of network modifying cations
    • 29Si NMR study of silicate and aluminosilicate glasses The effect of network modifying cations Am. Mineral. 70 1985 332-343
    • (1985) Am. Mineral. , vol.70 , pp. 332-343
    • Murdoch, J.B.1    Stebbins, J.F.2    Carmichael, I.S.E.3
  • 30
    • 0022923784 scopus 로고
    • 2 and a comparison of solubility mechanisms of water and fluorine
    • 2 and a comparison of solubility mechanisms of water and fluorine Chem. Geol. 57 1986 333-358
    • (1986) Chem. Geol. , vol.57 , pp. 333-358
    • Mysen, B.O.1    Virgo, D.2
  • 31
    • 0000872318 scopus 로고
    • 2O in silicate melts at high pressures and temperatures: A Raman spectroscopic study
    • 2O in silicate melts at high pressures and temperatures A Raman spectroscopic study Am. Mineral. 65 1980 900-914
    • (1980) Am. Mineral. , vol.65 , pp. 900-914
    • Mysen, B.O.1    Virgo, D.2    Harrison, W.3    Scarfe, C.4
  • 33
    • 0033945901 scopus 로고    scopus 로고
    • 29Si CPMAS NMR investigations of silanol-group minerals and hydrous aluminosilicate glasses
    • J.V. Oglesby J.F. Stebbins 29Si CPMAS NMR investigations of silanol-group minerals and hydrous aluminosilicate glasses Amer. Mineralogist 85 2000 722-731
    • (2000) Amer. Mineralogist , vol.85 , pp. 722-731
    • Oglesby, J.V.1    Stebbins, J.F.2
  • 35
    • 0642303075 scopus 로고
    • The nuclear quadrupole moments of the first 20 elements: High-precision calculations on atoms and small molecules
    • P. Pyykkö The nuclear quadrupole moments of the first 20 elements High-precision calculations on atoms and small molecules Z. Natur. 47a 1992 189-196
    • (1992) Z. Natur. , vol.47 a , pp. 189-196
    • Pyykkö, P.1
  • 37
    • 0034113687 scopus 로고    scopus 로고
    • Different water solubility mechanisms in hydrous glasses along the Qz-Abjoin: Evidence from NMR spectroscopy
    • B.C. Schmidt T. Riemer S.C. Kohn H. Behrens R. Dupree Different water solubility mechanisms in hydrous glasses along the Qz-Abjoin Evidence from NMR spectroscopy Geochim. Cosmochim. Acta 64 2000 513-526
    • (2000) Geochim. Cosmochim. Acta , vol.64 , pp. 513-526
    • Schmidt, B.C.1    Riemer, T.2    Kohn, S.C.3    Behrens, H.4    Dupree, R.5
  • 38
    • 0029529047 scopus 로고
    • 2O speciation in a diamond-anvil cell
    • 2O speciation in a diamond-anvil cell Am. Mineral. 80 1995 1335-1338
    • (1995) Am. Mineral. , vol.80 , pp. 1335-1338
    • Shen, A.H.1    Keppler, H.2
  • 40
    • 0024944430 scopus 로고
    • Water in albitic glasses
    • L. Silver E.M. Stolper Water in albitic glasses J. Petrol. 30 1989 667-709
    • (1989) J. Petrol. , vol.30 , pp. 667-709
    • Silver, L.1    Stolper, E.M.2
  • 41
    • 0343541274 scopus 로고
    • Water and its relation to broken bond defects in fused silica
    • R. Stolen G. Walrafen Water and its relation to broken bond defects in fused silica J. Chem. Phys. 64 1976 2623-2631
    • (1976) J. Chem. Phys. , vol.64 , pp. 2623-2631
    • Stolen, R.1    Walrafen, G.2
  • 42
    • 0027449786 scopus 로고
    • 2O solubility mechanisms in albite melts from infrared spectroscopy and molecular orbital calculations
    • 2O solubility mechanisms in albite melts from infrared spectroscopy and molecular orbital calculations Geochim. Cosmochim. Acta 57 1993 1039-1052
    • (1993) Geochim. Cosmochim. Acta , vol.57 , pp. 1039-1052
    • Sykes, D.G.1    Kubicki, J.D.2
  • 43
    • 0029773245 scopus 로고    scopus 로고
    • Four-membered rings in silica and aluminosilicate glasses
    • D. Sykes J.D. Kubicki Four-membered rings in silica and aluminosilicate glasses Am. Mineral. 81 1996 265-272
    • (1996) Am. Mineral. , vol.81 , pp. 265-272
    • Sykes, D.1    Kubicki, J.D.2
  • 44
    • 0000913734 scopus 로고    scopus 로고
    • 4 aluminosilicate molecules and implications for the interpretation of hydrous aluminosilicate glass NMR spectra
    • 4 aluminosilicate molecules and implications for the interpretation of hydrous aluminosilicate glass NMR spectra J. Phys. Chem. 101 1997 2715-2722
    • (1997) J. Phys. Chem. , vol.101 , pp. 2715-2722
    • Sykes, D.1    Kubicki, J.D.2    Farrar, T.C.3
  • 45
    • 0033500887 scopus 로고    scopus 로고
    • 23Na NMR shieldings in silicates and aluminosilicates
    • 23Na NMR shieldings in silicates and aluminosilicates Phys. Chem. Miner. 27 1999 70-80
    • (1999) Phys. Chem. Miner. , vol.27 , pp. 70-80
    • Tossell, J.A.1
  • 46
    • 0033233417 scopus 로고    scopus 로고
    • Observation of hydroxyl groups by O-17 solid-state multiple quantum MAS NMR in sol-gel-produced silica
    • E.R.H. van Eck M.E. Smith S.C. Kohn Observation of hydroxyl groups by O-17 solid-state multiple quantum MAS NMR in sol-gel-produced silica Solid State Nucl. Magn. Reson. 15 1999 181-188
    • (1999) Solid State Nucl. Magn. Reson. , vol.15 , pp. 181-188
    • van Eck, E.R.H.1    Smith, M.E.2    Kohn, S.C.3
  • 47
    • 45549116892 scopus 로고
    • Oxygen-17 cross-polarization NMR spectroscopy of inorganic solids
    • T.H. Walter G.L. Turner E. Oldfield Oxygen-17 cross-polarization NMR spectroscopy of inorganic solids J. Magn. Reson. 76 1988 106-120
    • (1988) J. Magn. Reson. , vol.76 , pp. 106-120
    • Walter, T.H.1    Turner, G.L.2    Oldfield, E.3
  • 48
    • 0032085871 scopus 로고    scopus 로고
    • Oxygen sites in the zeolite stilbite
    • Z. Xu J.F. Stebbins Oxygen sites in the zeolite stilbite A comparison of static, MAS, VAS, DAS and triple quantum MAS NMR techniques Solid State Nucl. Magn. Reson. 11 1998 243-251
    • (1998) Solid State Nucl. Magn. Reson. , vol.11 , pp. 243-251
    • Xu, Z.1    Stebbins, J.F.2
  • 49
    • 0032581943 scopus 로고    scopus 로고
    • Oxygen speciation in hydrous silicate glasses: An oxygen-17 NMR study
    • Z. Xu H. Maekawa J.V. Oglesby J.F. Stebbins Oxygen speciation in hydrous silicate glasses An oxygen-17 NMR study J. Am. Chem. Soc. 120 1998 9894-9901
    • (1998) J. Am. Chem. Soc. , vol.120 , pp. 9894-9901
    • Xu, Z.1    Maekawa, H.2    Oglesby, J.V.3    Stebbins, J.F.4
  • 50
    • 0032438420 scopus 로고    scopus 로고
    • 1H NMR properties and local structures in silicates: Ab initio calculation
    • 1H NMR properties and local structures in silicates Ab initio calculation Phys. Chem. Miner. 26 1998 14-30
    • (1998) Phys. Chem. Miner. , vol.26 , pp. 14-30
    • Xue, X.1    Kanzaki, M.2
  • 51
    • 0001585283 scopus 로고    scopus 로고
    • NMR characteristics of possible oxygen sites in aluminosilicate glasses and melts: An ab initio study
    • X. Xue M. Kanzaki NMR characteristics of possible oxygen sites in aluminosilicate glasses and melts An ab initio study J. Phys. Chem. B 103 1999 10816-10830
    • (1999) J. Phys. Chem. B , vol.103 , pp. 10816-10830
    • Xue, X.1    Kanzaki, M.2
  • 54
    • 0033999356 scopus 로고    scopus 로고
    • In support of a depolymerization model for water in sodium aluminosilicate glasses: Information from NMR spectroscopy
    • Q. Zeng H. Nekvasil C.P. Grey In support of a depolymerization model for water in sodium aluminosilicate glasses Information from NMR spectroscopy Geochim. Cosmochim. Acta 64 2000 883-896
    • (2000) Geochim. Cosmochim. Acta , vol.64 , pp. 883-896
    • Zeng, Q.1    Nekvasil, H.2    Grey, C.P.3
  • 55
    • 0031797062 scopus 로고    scopus 로고
    • The influence of water on the structure of hydrous sodium tetrasilicate glasses
    • N. Zotov H. Keppler The influence of water on the structure of hydrous sodium tetrasilicate glasses Am. Mineral. 83 1998 823-834
    • (1998) Am. Mineral. , vol.83 , pp. 823-834
    • Zotov, N.1    Keppler, H.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.