Large molecules as models for small particles in aqueous geochemistry research

Journal of Nanoparticle Research

Volumn 7, Issue 4-5, 2005, Pages 377-387

  Casey, William H ^a   Rustad, James R ^a   Banerjee, Dipanjan ^b   Furrer, Gerhard ^b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b ETH ZURICH   (Switzerland)

Author keywords

Aluminum clusters; Aqueous geochemistry; Kinetics; Molecular dynamics; Simulation; Spectroscopy; Water quality

Indexed keywords

COLLOIDS; COMPUTER SIMULATION; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; REACTION KINETICS; SPECTROSCOPIC ANALYSIS; SURFACE STRUCTURE; SUSPENSIONS (FLUIDS); WATER QUALITY;

ALUMINUM CLUSTERS; AQUEOUS GEOCHEMISTRY; MOLECULAR FUNCTIONAL GROUP; MOLECULAR SIMULATIONS;

GEOCHEMISTRY;

EID: 24144492972     PISSN: 13880764     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11051-005-4718-8     Document Type: Conference Paper

References (37)

1. 2O. J. Chem. Soc. Dalton Trans. 1998, 1661-1667.
2. 30: a giant aluminum polycation. Angew. Chem. Int. Ed. 39, 511-514.
3. 30 nanocluster (to be submitted to Geochim. Cosmochim. Acta).
4. Bickmore B.R., C.J. Tadanier, K.M. Rosso, W.D. Momi & D.L. Eggett, 2004. Bond-valence methods for pKa prediction: critical reanalysis and a new approach. Geochim. Cosmochim. Acta 68, 2025-2042.
5. Casey W.H. & T.W. Swaddle, 2003. Why small? The use of small inorganic clusters to understand mineral surface and dissolution reactions in geochemistry. Rev. Geophys. 41, 410-419.
6. Casey, W.H., B.L. Phillips & G. Furrer, 2001. Aqueous aluminum polynuclear complexes and nanoclusters: a review. In: Banfleld, J.F. & A. Navrotsky, eds. Nanoparticles in the Environment. Rev. Mineral. Geochem. 44, 167-216.
7. Collier C.P., T. Vossmeyer & J.R. Heath, 1998. Nanocrystal superlattices. Ann. Rev. Phys. Chem. 49, 371-404.
8. 16] - molecular supertetrahedral fragments of the cubic metal chalcogenide lattice. J. Am. Chem. Soc. 106, 6285-6295.
9. de Leeuw S.W., J.W. Perram & E.R. Smith, 1980. Simulation of electrostatic systems in periodic boundary-conditions 1. Lattice sums and dielectric-constants. Proc. Roy. Soc. Lond. A 373, 27-56.
10. Felmy A.R. & J.R. Rustad, 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.
11. Foster N.S., J.E. Amonette & S.T. Autrey, 1999. In situ detection of chromate using photoacoustic spectroscopy. Appl. Spectrosc. 53, 735-740.
12. 13 polymer. J. Coll. Interf. Sci. 149, 56-67.
13. Gibbs G.V., 1982. Molecules as models for bonding in silicates. Am. Mineral. 67, 421-450.
14. Halley J.W., J.R. Rustad & A. Rahman, 1993. A polarizable, dissociating molecular dynamics model for liquid water. J. Chem. Phys. 98, 4110-4119.
15. 3(012). Surf. Sci. 417, 66-81.
16. 2 single crystal surfaces. Langmuir 12, 5093-5098.
17. Hiemstra T., W.H. Riemsdijk & G.H. Bolt, 1989a. Multisite proton adsorption modeling at the solid/solution interface of (hydr)oxides: a new approach. I. Model description and evaluation of intrinsic reaction constants. J. Colloid Interf. Sci. 133, 91-104.
18. Hiemstra T., J.C.M. De Wit & W.H. Van Riemsdijk, 1989. Multisite proton adsorption modeling at the solid/solution interface of (hydr)oxides: a new approach. II. Application to various important (hydr)oxides. J. Colloid Interf. Sci. 133, 105-117.
19. Hochella M.H., 2002. There's plenty of room at the bottom: Nanoscience in geochemistry. Geochim. Cosmochim. Acta 66, 735-743.
20. 4. Surf. Sci. 453, 32-46.
21. z- clusters. J. Am. Chem. Soc. 110, 4863-4864.
22. 3(0001) surfaces: synchrotron X-ray photoemission studies and thermodynamic calculations. Surf. Sci. 417, 53-65.
23. 4. Inorg. Chem. 35, 802-803.
24. Parks G.A., 1965. The isoelectric points of solid oxides, solid hydroxides, and aqueous hydroxo complex systems. Chem. Rev. 65, 177-198.
25. 30) molecule and aqueous solution. Geochim. Cosmochim. Acta. 67, 2725-2733.
26. 18+ and its Keggin moieté. J. Am. Chem. Soc. 122, 3777-3778.
27. Rustad J.R., A.R. Felmy & B.P. Hay, 1996. Molecular statics calculations 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.
28. Rustad, J.R., 2001. Molecular models of surface relaxation, hydroxylation, and surface charging at oxide-water inter faces. In: Kubicki, J.D. & R.T. Cygan, eds. Molecular Modeling Theory: Applications in the Geosciences. Rev. Mineral. Geochem. 42, 169-197.
29. Rustad J.R., A.R. Felmy & E.J. Bylaska, 2003. Molecular simulation of the magnetite-water interface. Geochim. Cosmochim. Acta. 67, 1001-1016.
30. Rustad, J.R., K.M. Rosso & A.R. Felmy, 2004a. A molecular dynamics investigation of ferrous-ferric electron transfer in a hydrolyzing aqueous solution: calculation of the pH dependence of the diabatic transfer barrier and the potential of mean force. J. Chem. Phys. 120, 7607-7615.
31. Rustad J.R., J.S. Loring & W.H. Casey, 2004b. Oxygen-exchange pathways in aluminum polyoxocations. Geochim. Cosmochim. Acta. 68, 3011-3017.
32. Saboungi M.L., A. Rahman, J.W. Halley & M. Blander, 1988. Molecular-dynamics studies of complexing in binary moltensalts with polarizable anions - MAX4. J. Chem. Phys. 88, 5818-5823.
33. Sverjensky D.A. & N. Sahai, 1996. Theoretical prediction of single-site surfacc-protonation equilibrium constants for oxides and silicates in water. Geochim. Cosmochim. Acta 60, 3773-3797.
34. 3 surface. Surf. Sci. 496, 238-250.
35. 2O clusters. J. Am. Chem. Soc. 117, 12881-12882.
36. Wesolowski D.J., M.L. Machesky, D.A. Palmer & L.M. Anovitz, 2000. Magnetite surface charge studies to 290°C from in situ pH titrations. Chem. Geol. 167, 193-229.
37. Zhang Z., P. Fenter, L. Cheng, N.C. Sturchio, M.J. Bedzyk, M. Predota, A. Bandura, J.D. Kubicki, S.N. Lvov, P.T. Cummings, A.A. Chialvo, M.K. Ridley, P. Benezeth, L. Anovitz, D.A. Palmer, M.L. Machesky & D.J. Wesolowski, 2004. Ion adsorption at the rutile-water interface: linking molecular and macroscopic properties. Langmuir 20, 4954-4969.