CD-MUSIC
Charge Distribution Multi-Site Complexation — models metal adsorption on oxide mineral surfaces using a structurally-informed three-plane electrical double layer. References: Hiemstra & Van Riemsdijk, 1996; Bonten et al., 2008.
Model Parameters
Prototype framework — backend coupling in progress. Results are physically-informed placeholders.
Supported Materials
- Iron oxides — Ferrihydrite, Goethite, Hematite
- Aluminum oxides — Gibbsite, Boehmite
- Manganese oxides — Birnessite
- Titanium dioxide — Rutile, Anatase
Theoretical Basis
- Three-plane model: 0-plane (surface), d-plane (compact layer), bulk solution — charge distribution follows Pauling bond valence
- Multi-site: singly (≡FeOH), doubly (≡Fe₃O), and triply (≡Fe₃OH) coordinated surface sites
- Electrostatics: Boltzmann distribution + capacitance forEDL potential profile
Key References
- Hiemstra & Van Riemsdijk (1996) A surface structural approach to ion adsorption. J. Colloid Interface Sci.
- Bonten et al. (2008) Introduction of the CD-MUSIC concept. Environ. Sci. Technol.