Journal of Nanoparticle Research

, Volume 7, Issue 4–5, pp 377–387 | Cite as

Large Molecules as Models for Small Particles in Aqueous Geochemistry Research

  • William H. Casey
  • James R. Rustad
  • Dipanjan Banerjee
  • Gerhard Furrer
Article
Received:
Accepted:

Abstract

Many questions that geochemists now pose about mineral surfaces concern the properties of individual molecular functional groups. These questions can be answered directly with large aqueous molecules where the positions of atoms can be determined with accuracy and related to the reactive properties. It is time to abandon this approach with colloidal solid suspensions and employ aqueous molecular clusters. The reactive properties of individual oxygens can be determined separately using these aqueous clusters in spectroscopic studies. These molecules are sufficiently large (1–5 nm) that they overlap in size with the smallest colloids, yet the bond lengths and atom positions can be determined unequivocally from X-ray structural studies. In this paper we present research on a 2-nm cluster that provides a particular useful example. These molecules, unlike surface structures that are inferred from bulk structures, allow direct comparison of experimental data with molecular simulations.

Keywords

aluminum clusters aqueous geochemistry kinetics molecular dynamics simulation spectroscopy water quality 

Abbreviations

Al30

Al2O8Al28(OH)56(H2O) 26 18+ (aq)

Al13

AlO4Al12(OH)24(H2O) 12 7+

μ 3−OH

a hydroxyl ligand bridging three metals

μ 2−OH

a hydroxyl ligand bridging two metals

μ 4−O

an oxo ligand bridging four metals

η−H2O

a bound and nonbridging water molecule

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Copyright information

© Springer 2005

Authors and Affiliations

  • William H. Casey
    • 1
    • 2
  • James R. Rustad
    • 2
  • Dipanjan Banerjee
    • 3
  • Gerhard Furrer
    • 3
  1. 1.Department of ChemistryUniversity of CaliforniaDavisUSA
  2. 2.Department of GeologyUniversity of CaliforniaDavisUSA
  3. 3.Department of Environmental Sciences, Institute of Terrestrial EcologyETH ZürichSchlierenSwitzerland

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