A mineral-specific thermodynamic sorption database

This paper presents a digitized version of a thermodynamic sorption database, implemented as a relational database under MS Access. The data are required for the parametrization of Surface Complexation Models (SCM). It is mineral-specific and can therefore also be used for additive models of more complex solid phases such as rocks or soils. An integrated user interface helps users to access selected mineral and sorption data, to convert parameter units, to extract internally consistent data sets for sorption modeling, and to export them into formats suitable for other modeling software. Data records comprise of mineral properties, specific surface area values, characteristics of surface binding sites and their protolysis, sorption ligand information, and surface complexation reactions. The following submodels are already implemented, extensions to other variants are straightforward: the Non-Electrostatic Model, the Diffuse Double Layer Model, the Constant Capacitance Model, the Triple Layer Model, and the Basic Stern Model. For every SCM type (where applicable), also the concept of strong and weak binding sites, and the 1-pK approach is included. Surface species composed from up to three different ligands can be incorporated.
An extensive bibliography is also included, providing links not only to the above listed data items, but also to background information concerning surface complexation model theories, related software for data processing and modeling, and sorption experiment techniques. Only very few of the abundant surface complexes proposed in the literature (mostly resulting just from best-fit considerations) are actually validated by spectroscopic evidence or supported by theoretical (quantum-chemical) calculations. If such information is available it is also stored in the database.
The database will help to substitute the at present in risk assessment studies most often applied simplistic distribution coefficients (Kd-values) by the more realistic description of sorption phenomena with SCM. It assists the identification of critical data gaps, the evaluation of existing parameter sets, consistency tests and the establishment of selected reference data sets. As to the knowledge of the authors, so far there is no such digital thermodynamic database for surface complexation equilibria existent world-wide, despite the vast amount of available data.