Vibrational mode frequencies of H 4SiO 4, D 4SiO 4, H 6Si 2O 7, and H 6Si 3O 9 in aqueous environment, obtained from ab initio molecular dynamics

Journal of Chemical Physics

Volumn 137, Issue 16, 2012, Pages

  Spiekermann, Georg ^a   Steele Macinnis, Matthew ^b   Kowalski, Piotr M ^a   Schmidt, Christian ^a   Jahn, Sandro ^a  

^a GFZ GERMAN RESEARCH CENTRE FOR GEOSCIENCES   (Germany)

^b VIRGINIA POLYTECHNIC INSTITUTE AND STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS; AQUEOUS ENVIRONMENT; BENDING MODES; DISSOLVED SILICA; EFFECT OF TEMPERATURE; FINITE TEMPERATURES; GASPHASE; MOLECULAR ENVIRONMENT; NORMAL MODE ANALYSIS; RAMAN BANDS; SILICA SOLUTION; VIBRATIONAL MODES; VIBRATIONAL PROPERTIES;

CALCULATIONS; DIMERS; MOLECULAR DYNAMICS; SILICA;

SILICON;

EID: 84868365695     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4761824     Document Type: Article

References (68)

1. B. P. Feuston and S. H. Garofalini, Oligomerization in silica sols., J. Phys. Chem. 94, 5351-5356 (1990). 10.1021/j100376a035
2. J. C. G. Pereira, C. R. A. Catlow, and G. D. Price, Silica condensation reaction: An ab initio study., Chem. Commun. (Cambridge) 13, 1387-1388 (1998). 10.1039/a801816b
3. J. Sefcik and A. Goddard, Thermochemistry of silicic acid deprotonation: Comparison of gas-phase and solvated DFT calculations to experiment., Geochim. Cosmochim. Acta 65, 4435-4443 (2001). 10.1016/S0016-7037(01)00739-6
4. 4 in aqueous solution and its dependence on temperature and dielectric constant., Geochim. Cosmochim. Acta 69 (2), 283-291 (2005). 10.1016/j.gca.2004.06.042
5. 2 fluid up to 1300 °C and 20 kbar based on the chain reaction formalism., Eur. J. Mineral. 17, 269-283 (2005). 10.1127/0935-1221/2005/0017-0269
6. T. T. Trinh, A. P. J. Jansen, and R. A. van Santen, Mechanism of oligomerization reactions of silica., J. Phys. Chem. B 110, 23099-23106 (2006). 10.1021/jp063670l
7. M. J. Mora-Fonz, R. A. Catlow, and D. W. Lewis, H-bond interactions between silicates and water during zeolite pre-nucleation., Phys. Chem. Chem. Phys. 10, 6571-6578 (2007). 10.1039/b719632f
8. 2O fluid near the upper critical end point from quartz solubility measurements at 10 kbar., Earth Planet. Sci. Lett. 274, 241-249 (2008). 10.1016/j.epsl.2008.07.028
9. T. T. Trinh, A. P. J. Jansen, R. A. van Santen, and E. J. Meijer, The role of water in silicate oligomerization reaction., Phys. Chem. Chem. Phys. 11, 5092-5099 (2009). 10.1039/b819817a
10. D. Dolejš and C. E. Manning, Thermodynamic model for mineral solubility in aqueous fluids: Theory, calibration and application to model fluid-flow systems., Geofluids 10, 20-40 (2010). 10.1111/j.1468-8123.2010.00282. x
11. D. Fortnum and J. O. Edwards, The Raman spectrum and the structure of the aqueous silicate ion., J. Inorg. Nucl. Chem. 2, 264-265 (1956). 10.1016/0022-1902(56)80055-9
12. J. E. Earley, D. Fortnum, A. Wojcicki, and J. O. Edwards, Constitution of aqueous oxyanions: Perrhenate, tellurate and silicate ions., J. Am. Chem. Soc. 81, 1295-1301 (1959). 10.1021/ja01515a009
13. R. Alvarez and D. L. Sparks, Polymerization of silicate anions in solutions at low concentrations., Nature 318, 649-651 (1985). 10.1038/318649a0
14. P. K. Dutta and D. C. Shieh, Influence of alkali chlorides on distribution of aqueous base solubilized silicate species., Zeolites 5, 135-138 (1985). 10.1016/0144-2449(85)90020-X
15. P. K. Dutta and D. C. Shieh, Raman spectral study of the composition of basic silicate solutions., Appl. Spectrosc. 39, 343-346 (1985). 10.1366/0003702854248971
16. 2O system solution under hydrothermal conditions., J. Cryst. Growth 100, 343-346 (1990). 10.1016/0022-0248(90)90233-B
17. R. Gout, G. S. Pokrovski, J. Schott, and A. Zwick, Raman spectroscopic study of aluminum silicate complexation in acidic solutions from 25 to 150 °C., J. Solution Chem. 28 (1), 73-82 (1999). 10.1023/A:1021703408311
18. R. Gout, G. S. Pokrovski, J. Schott, and A. Zwick, Raman spectroscopic study of aluminum silicate complexes at 20 °C in basic solutions., J. Solution Chem. 29 (12), 1173-1186 (2000). 10.1023/A:1026428027101
19. N. Zotov and H. Keppler, Silica speciation in aqueous fluids at high pressures and high temperatures., Chem. Geol. 184, 71-82 (2002). 10.1016/S0009-2541(01)00353-9
20. 4, Phys. Chem. Chem. Phys. 13, 2314-2322 (2011). 10.1039/c0cp01664k
21. 2O solutions at 25-200 °C and 1 bar to 20 kbar., Chem. Geol. 283, 161-170 (2011). 10.1016/j.chemgeo.2010.12.022
22. P. McMillan, Structural studies of silicate glasses and melts: Applications and limitations of Raman spectroscopy., Am. Mineral. 69, 622-644 (1984).
23. B. O. Mysen and P. Richet, Silicate Glasses and Melts: Properties and Structure (Elsevier Scientific Publishing, 2005).
24. A. C. Lasaga and G. V. Gibbs, Quantum mechanical potential surfaces and calculations on minerals and molecular clusters., Phys. Chem. Miner. 16, 29-41 (1988). 10.1007/BF00201327
25. N. Zotov and H. Keppler, In situ Raman spectra of dissolved silica species in aqueous fluids to 900 °C and 14 kbar., Am. Mineral. 85, 600-604 (2000).
26. 4 calculated using ab initio molecular orbital methods., J. Mol. Struct. 246, 179-184 (1991). 10.1016/0022-2860(91)80024-X
27. J. Tomasi, B. Mennucci, and R. Cammi, Quantum mechanical continuum solvation models., Chem. Rev. 105, 2999-3093 (2005). 10.1021/cr9904009
28. W. Humphrey, A. Dalke, and K. Schulten, VMD-Visual molecular dynamics., J. Mol. Graphics 14, 33-38 (1996). 10.1016/0263-7855(96)00018-5
29. A. C. Lasaga, Optimization of CNDO for molecular orbital calculation on silicates., Phys. Chem. Miner. 8, 36-46 (1982). 10.1007/BF00311161
30. 4: Ab initio molecular orbital calculations., J. Phys. Chem. 90, 5661-5665 (1986). 10.1021/j100280a037
31. 3 SiO 4- monomeric anionic species., Vib. Spectrosc. 5, 325-335 (1993). 10.1016/0924-2031(93)87008-H
32. 7 with a variable Si-O-Si angle: Implications for the high-pressure vibrational spectra of silicate glasses., Am. Mineral. 78, 253-259 (1993).
33. J. D. Kubicki, S. E. Apitz, and G. A. Blake, G2 theory calculation on H3 SiO 4-, H4Si O4, H3Al O42-, H4Al O4-, and H5Al O4: Basis set and electron correlation effects on molecular structures, atomic charges, infrared spectra, and potential energies., Phys. Chem. Miner. 22, 481-488 (1995). 10.1007/BF00209373
34. W. Wagner and A. Pruss, The IAPWS formulation 1995 for the thermodynamic properties of ordinary water substance for general and scientific use., J. Phys. Chem. Ref. Data 31, 387-535 (2002). 10.1063/1.1461829
35. K. Mibe, I. M. Chou, and W. A. Bassett, In situ Raman spectroscopic investigation of the structure of subduction-zone fluids., J. Geophys. Res. 113, B04208, doi: 10.1029/2007JB005179 (2008).
36. C. Schmidt and A. Watenphul, Ammonium in aqueous fluids to 600 °C, 1.3 GPa: A spectroscopic study on the effects on fluid properties, silica solubility, and K-feldspar to muscovite reactions., Geochim. Cosmochim. Acta 74, 6852-6866 (2010). 10.1016/j.gca.2010.08.040
37. 2 fluids at 500 °C and high pressure: Kinetic information from in situ synchrotron-radiation XRF analyses of the fluid., Am. Mineral. 97, 1700-1707 (2012). 10.2138/am.2012.4070
38. 2: A model for melting and activities of water at high pressures., Am. Mineral. 67, 451-462 (1982).
39. 2O in the lower crust and upper mantle., Geochim. Cosmochim. Acta 58, 4831-4839 (1994). 10.1016/0016-7037(94)90214-3
40. 2O at 1 GPa and 350-620 °C., Earth Planet. Sci. Lett. 292, 325-336 (2010). 10.1016/j.epsl.2010.01.044
41. 2 fluids at 0.5-0.9 GPa., Contrib. Mineral. Petrol. 141, 95-108 (2001). 10.1007/s004100000224
42. F. S. Spear, Metamorphic Phase Equilibria and Pressure-Temperature-Time Paths (Mineralogical Society of America, Washington, D.C., 1995), p. 799.
43. J. Winter, An Introduction to Igneous and Metamorphic Petrology (Prentice-Hall, New Jersey, 2001), p. 699.
44. 2O liquids and glasses from ab initio molecular dynamics., J. Chem. Phys. 136, 154501 (2012). 10.1063/1.3703667
45. 2 glasses obtained from ab initio molecular dynamics., Chem. Geol. (in press). 10.1016/j.chemgeo.2012.08.020
46. W. Kohn and L. J. Sham, Self-consistent equations including exchange and correlation effects., Phys. Rev. 140, A1133-A1138 (1965). 10.1103/PhysRev.140. A1133
47. D. Marx and J. Hutter, Ab initio molecular dynamics: Theory and implementation., in Modern Methods and Algorithms of Quantum Chemistry, NIC Series 1, edited by, J. Grotendorst, (Forschungszentrum Jülich, 2000), pp. 301-449.
48. J. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple., Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
49. N. Troullier and J. L. Martins, Efficient pseudopotentials for plane-wave calculations., Phys. Rev. B 43, 1993-2006 (1991). 10.1103/PhysRevB.43.1993
50. R. Car and M. Parrinello, Unified approach for molecular dynamics and density functional theory., Phys. Rev. Lett. 55, 2471-2474 (1985). 10.1103/PhysRevLett.55.2471
51. G. J. Martyna, M. L. Klein, and M. Tuckerman, Nosé-Hoover chains: The canonical ensemble via continuous dynamics., J. Chem. Phys. 97, 2635-2643 (1992). 10.1063/1.463940
52. J. P. Merrick, D. Moran, and L. Radom, An evaluation of harmonic vibrational frequency scale factors., J. Phys. Chem. 111, 11683-11700 (2007). 10.1021/jp073974n
53. G. Pastore, E. Smargiassi, and F. Buda, Theory of ab initio molecular-dynamics calculations., Phys. Rev. A 44, 6334-6346 (1991). 10.1103/PhysRevA.44.6334
54. P. Tangney and S. Scandolo, How well do Car-Parrinello simulations reproduce the Born-Oppenheimer surface? Theory and examples., J. Chem. Phys. 116 (1), 14-24 (2002). 10.1063/1.1423331
55. J. C. Grossman, E. Schwegler, E. W. Draeger, F. Gygi, and G. Galli, Towards an assessment of the accuracy of density functional theory for first principles simulation of water., J. Chem. Phys. 120, 300-311 (2004). 10.1063/1.1630560
56. E. Schwegler, J. C. Grossman, F. Gygi, and G. Galli, Towards an assessment of the accuracy of density functional theory for first principles simulation of water. II., J. Chem. Phys. 121, 5400-5409 (2004). 10.1063/1.1782074
57. M. P. Allen and D. J. Tildesley, Computer Simulations of Liquids (Oxford University Press, Oxford, 1987).
58. E. Freund, Étude par spectroscopie Raman-laser des solutions aqueuses de silicates de sodium. II. Interprétation des spectres., Bull. Soc. Chim. Fr. 7-8, 2244-2249 (1973).
59. 5 orthosilicates and Al hydroxides as a case study., Int. J. Quantum Chem. 110, 2260-2273 (2010). 10.1002/qua.22574
60. 90 hydrous wadsleyite., Phys. Chem. Miner. 32, 700-709 (2006). 10.1007/s00269-005-0048-8
61. D. Sykes and J. D. Kubicki, Four-membered rings in silica and aluminosilicate glasses., Am. Mineral. 81, 265-272 (1996).
62. 3, Mol. Phys. 36 (3), 727-732 (1978). 10.1080/00268977800101881
63. F. L. Galeener, Band limits and the vibrational spectra of tetrahedral glasses., Phys. Rev. B 19, 4292-4297 (1979). 10.1103/PhysRevB.19.4292
64. 2 tetrahedral glasses., Phys. Rev. B 48, 15672 (1993). 10.1103/PhysRevB.48.15672
65. 2 obtained through first-principles investigation of vibrational spectra., Phys. Rev. B 79, 064202 (2009). 10.1103/PhysRevB.79.064202
66. M. Martinez, M.-P. Gaigeot, D. Borgis, and R. Vuilleumier, Extracting effective normal modes from equilibrium dynamics at finite temperature., J. Chem. Phys. 125, 144106 (2006). 10.1063/1.2346678
67. 2O in coexisting silicate melts determined in situ at high pressure and high temperature., Geochim. Cosmochim. Acta 73, 5748-5763 (2009). 10.1016/j.gca.2009.06.023
68. J. D. Kubicki and D. Sykes, Molecular orbital calculations of vibrations in three-membered aluminosilicate rings., Phys. Chem. Miner. 19, 381-391 (1993). 10.1007/BF00202975