Molecular dynamics simulations of Y in silicate melts and implications for trace element partitioning

Chemical Geology

Volumn 346, Issue , 2013, Pages 14-21

  Haigis, Volker ^a   Salanne, Mathieu ^b   Simon, Sebastian ^a   Wilke, Max ^a   Jahn, Sandro ^a  

^a GFZ GERMAN RESEARCH CENTRE FOR GEOSCIENCES   (Germany)

^b SORBONNE UNIVERSITÉ   (France)

Author keywords

EXAFS; Molecular dynamics; Silicate melt; Structure; Thermodynamic integration; Trace element partitioning

Indexed keywords

COMPUTATIONAL APPROACH; DEGREES OF POLYMERIZATIONS; EXAFS; MOLECULAR DYNAMICS SIMULATIONS; SILICATE MELTS; SYSTEMATIC CORRELATION; THERMODYNAMIC INTEGRATION; TRACE ELEMENT PARTITIONING;

COMPUTER SIMULATION; EXTENDED X RAY ABSORPTION FINE STRUCTURE SPECTROSCOPY; MOLECULAR DYNAMICS; SILICATES;

STRUCTURE (COMPOSITION);

ATOMIC FORCE MICROSCOPY; CHEMICAL BONDING; CHEMICAL COMPOSITION; COMPUTER SIMULATION; GIBBS FREE ENERGY; MOLECULAR ANALYSIS; PARTITIONING; POLYMERIZATION; RARE EARTH ELEMENT; SILICATE MELT; THERMODYNAMICS; TRACE ELEMENT; YTTRIUM;

EID: 84876962756     PISSN: 00092541     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemgeo.2012.08.021     Document Type: Article

References (39)

1. Aguado A., Bernasconi L., Jahn S., Madden P.A. Multipoles and interaction potentials in ionic materials from planewave-DFT calculations. Faraday Discussions 2003, 124:171-184.
2. Ayala R., Sprik M. A classical point charge model study of system size dependence of oxidation and reorganization free energies in aqueous solutions. The Journal of Physical Chemistry 2008, 112:257-269.
3. Beattie P., Drake M., Jones J., Leeman W., Longhi J., McKay G., Nielsen R., Palme H., Shaw D., Takahashi E., Watson B. Terminology for trace-element partitioning. Geochimica et Cosmochimica Acta 1993, 57:1605-1606.
4. Blundy J., Wood B. Prediction of crystal-melt partition coefficients from elastic moduli. Nature 1994, 372:452-454.
5. Brice J.C. Some thermodynamic aspects of the growth of strained crystals. Journal of Crystal Growth 1975, 28:249-253.
6. Car R., Parrinello M. Unified approach for molecular dynamics and density-functional theory. Physical Review Letters 1985, 55:2471-2474.
7. Casimir H.B.G., Polder D. The influence of retardation on the London-van der Waals forces. Physical Review 1948, 73:360-372.
8. Chu X., Dalgarno A. Linear response time-dependent density functional theory for van der Waals forces. The Journal of Chemical Physics 2004, 121:4083-4088.
9. Frenkel D., Smit B. Understanding Molecular Simulation: From Algorithms to Applications 2002, Academic Press, San Diego.
10. Hohenberg P., Kohn W. Inhomogeneous electron gas. Physical Review 1964, 136:B864-B871.
11. Hoover W.G. Canonical dynamics: equilibrium phase-space distributions. Physical Review A 1985, 31:1695-1697.
12. Jahn S., Madden P.A. Modeling Earth materials from crustal to lower mantle conditions: a transferable set of interaction potentials for the CMAS system. Physics of the Earth and Planetary Interiors 2007, 162:129-139.
13. Kirkwood J.G. Statistical mechanics of fluid mixtures. The Journal of Chemical Physics 1935, 3:300-313.
14. Kohn W., Sham L.J. Self-consistent equations including exchange and correlation effects. Physical Review 1965, 140:A1133-A1138.
15. Koutselos A.D., Mason E.A. Correlation and prediction of dispersion coefficients for isoelectronic systems. The Journal of Chemical Physics 1986, 85:2154-2160.
16. 2 liquids: new measurements and derived partial molar properties. Geochimica et Cosmochimica Acta 1987, 51:2931-2946.
17. Martyna G.J., Tobias D.J., Klein M.L. Constant pressure molecular dynamics algorithms. The Journal of Chemical Physics 1994, 101:4177-4189.
18. Marx D., Hutter J. Ab Initio Molecular Dynamics: Theory and Implementation. NIC Series 2000, vol. 1:301-449. Forschungszentrum Jülich. J. Grotendorst (Ed.).
19. Marzari N., Vanderbilt D. Maximally localized generalized Wannier functions for composite energy bands. Physical Review B 1997, 56:12847-12865.
20. Mysen B.O. Element partitioning between minerals and melts, melt composition, and melt structure. Chemical Geology 2004, 213:1-16.
21. Nosé S. A molecular dynamics method for simulations in the canonical ensemble. Molecular Physics 1984, 52:255-268.
22. Onuma N., Higuchi H., Wakita H., Nagasawa H. Trace element partition between two pyroxenes and the host lava. Earth and Planetary Science Letters 1968, 5:47-51.
23. 4 System. The Journal of Physical Chemistry. B 2010, 114:6472-6479.
24. Prowatke S., Klemme S. Effect of melt composition on the partitioning of trace elements between titanite and silicate melt. Geochimica et Cosmochimica Acta 2005, 69:695-709.
25. Rowley A.J., Jemmer P., Wilson M., Madden P.A. Evaluation of the many-body contributions to the interionic interactions in MgO. The Journal of Chemical Physics 1998, 108:10209-10219.
26. Ryerson F.J., Hess P.C. Implications of liquid-liquid distribution coefficients to mineral-melt partitioning. Geochimica et Cosmochimica Acta 1978, 42:921-932.
27. Salanne M., Simon C., Turq P. Calculation of activities of ions in molten salts with potential application to the pyroprocessing of nuclear waste. The Journal of Physical Chemistry 2008, 112:1177-1183.
28. Schmidt M.W., Connolly J.A.D., Günther D., Bogaerts M. Element partitioning: the role of melt structure and composition. Science 2006, 312:1646-1650.
29. Shaw D.M. Trace Elements in Magmas. A Theoretical Treatment 2006, Cambridge University Press, Cambridge.
30. Simon S., Wilke M., Chernikov R., Klemme S., Hennet L. The influence of composition on the local structure around yttrium in quenched silicate melts - insights from EXAFS. Chemical Geology 2013, 346:3-13. (this issue).
31. Slater J.C., Kirkwood J.G. The van der Waals forces in gases. Physical Review 1931, 37:682-697.
32. Stebbins J.F., Xu Z. NMR evidence for excess non-bridging oxygen in an aluminosilicate glass. Nature 1997, 390:60-62.
33. Stone A.J. The Theory of Intermolecular Forces 1996, Oxford University Press Inc., New York.
34. Tang K.T., Toennies J.P. An improved simple model for the van der Waals potential based on universal damping functions for the dispersion coefficients. The Journal of Chemical Physics 1984, 80:3726-3741.
35. Troullier N., Martins J.L. Efficient pseudopotentials for plane-wave calculations. Physical Review B 1991, 43:1993-2005.
36. Veksler I.V., Dorfmann A.M., Danyushevsky L.V., Jakobsen J.K., Dingwell D.B. Immiscible silicate liquid partition coefficients: implications for crystal-melt element partitioning and basalt petrogenesis. Contributions to Mineralogy and Petrology 2006, 152:685-702.
37. Watson E.B. Two-liquid partition coefficients: experimental data and geochemical implications. Contributions to Mineralogy and Petrology 1976, 56:119-134.
38. Wilson M., Madden P.A. Polarization effects in ionic systems from first principles. Journal of Physics: Condensed Matter 1993, 5:2687-2706.
39. Wood B.J., Blundy J.D. A predictive model for rare earth element partitioning between clinopyroxene and anhydrous silicate melt. Contributions to Mineralogy and Petrology 1997, 129:166-181.