Surface Complexation Modelling

Edited by

  • Johannes Lutzenkirchen, Institute für Nucleare Entsorgung, Forschungszentrum Karlsruhe Karlsruhe, Germany

Surface Complexation Modelling deals with various aspects associate to the modelling of solutes adsorption from of solutes from aqueous solutions to minerals. The individual contributions cover fundamental aspects and applications. Applications cover case studies and present consistent surface complexation parameter sets. The model approaches range from simplistic to mechanistic. More fundamental contributions address underlying phenomena or stress the opportunities of modern computational methods. Several mineral systems are covered, including goethite, gibbsite, clay minerals etc.
Surface Complexation Modelling presents the state-of-the-art of surface complexation modelling and suggests ideas for further model development. A number of chapters are authored by scientists working on nuclear waste storage, where the retention of radionuclides contributes to preventing radionuclide migration from the repository to the biosphere. Other contributions come from soil and environmental chemists with an interest in reactive transport of pollutants in soils or aquifers.
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For chemical engineers, colloid chemists, environmental scientists


Book information

  • Published: September 2006
  • ISBN: 978-0-12-372572-1

Table of Contents

Solution chemistry, solubility and surface charge measurements
Chapter 1. The ionic strength dependency of mineral solubility and chemical speciation in solution (L.-O. Öhman et al.).
Chapter 2. Accuracy in the determination of acid-base properties of metal oxides surfaces (G. Lefèvre et al.).

Electrical double layer
Chapter 3. Diffuse double layer equations for use in surface complexation models: Approximations and limits (H. Ohshima).
Chapter 4. Fits to hypernetted chain calculations for electrostatic potential and ion concentrations for use in surface complexation (P. Attard).
Chapter 5. The effects of ion size on double layer properties:
Theory and Monte Carlo simulations (W. R. Fawcett).Thermodynamic approach to surface complexation.
Chapter 6. Thermodynamics of the solid/liquid interface - its application to adsorption and Colloid stability (N. Kallay et al.).
Chapter 7. Standard molar Gibbs energies and activity coefficients of surface complexes on mineral-water interfaces (thermodynamic insights) (D.A. Kulik).Macroscopic observations and molecular level understanding
Chapter 8. The CD-MUSIC model as a framework for interpreting ion adsorption on metal (hydr) oxide surfaces (W.H. van Riemsdijk, T. Hiemstra).
Chapter 9. Is there hope for Multi-Site Complexation (MUSIC) modelling? (B.R. Bickmore et al.).
Chapter 10. Molecular-Level Thermodynamic Models for the Origin and Distribution of Charge at the Metal Oxide/Water Interface (J.-F. Boily).
Chapter 11. Surface complexation of zinc cation with hydroxyapatite, molecular dynamics and surface durability (L. Charlet et al.).

Effects of temperature
Chapter 12. Ion adsorption into the hydrothermal regime: Experimental and modeling approaches (M.L. Machesky et al.).

Site heterogeneity
Chapter 13. Computational molecular basis for improved silica surface complexation models (N. Sahai, K.M. Rosso).

Applications to the adsorption of common inorganic ions

Chapter 14. Spectroscopic and kinetic confirmations of quartz surface complexation model (J.A. Mielczarski, O.S. Pokrovsky).

Chapter 15. Triple layer modelling of carbonate adsorption on goethites with variable adsorption capacities based on congruent site-occupancy (M. Villalobos).
Chapter 16. Surface Complexation Modeling: Goethite (S.S. Mathur, D.A. Dzombak).

Chapter 17. 1-pK modelling strategies for adsorption of some trace elements onto gibbsite (M.M. Miedaner et al.).

Chapter 18. Prediction of anion adsorption and transport in soil systems using the constant capacitance model (S. Goldberg, D.L. Suarez).

Application to the adsorption of radionuclidesClays
Chapter 19. A quasi-mechanistic non-electrostatic modelling approach to metal sorption on clay minerals (M.H. Bradbury, B. Baeyens).
Chapter 20. Reactivity of bentonite: an additive model applied to uranyl sorption (M. Wolthers et al.).
Chapter 21. Applying surface complexation modeling to radionuclide sorption (D. R. Turner et al.).
Chapter 22. Comparative evaluation of surface complexation models for radionuclide uptake by diverse geologic materials (T. E. Payne et al.).