The mineral-specific thermodynamic sorption database RES³T: Concept description, implementation, and application towards contaminated systems

RES³T – the Rossendorf Expert System for Surface and Sorption Thermodynamics – is a digitized thermodynamic sorption database utilizing surface complexation models (SCM). It is mineral-specific and can therefore also be used for complex models of solid phases such as rocks or soils. As to the knowledge of the authors there is no such digital thermodynamic database for surface complexation equilibria existent worldwide, despite of the vast amount of available data.
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. 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, surface species evidence, and sorption experiment techniques.
An integrated user interface helps users to access selected mineral and sorption data, to extract internally consistent data sets for sorption modeling, and to export them into formats suitable for other modeling software. It assists the identification of critical data gaps, the evaluation of existing parameter sets, consistency tests and the establishing of selected reference data sets.
RES³T is implemented as a relational database under MS ACCESS. The database is intended for an international use and is currently converted into a WWW-based version.
A system for illustrating the current blind predictive capabilities of SCM using the RES³T database is the Cu²⁺ sorption onto iron oxyhydroxides. To keep the number of parameters at a minimum, the Diffuse Double Layer model was selected to account for electrostatics. The calculation was performed with the FITEQL code, version 3.2. The respective SCM parameters from RES³T were the binding site density for the minerals, the surface protolysis constants, and the brutto stability constants for all relevant surface complexes. The model prediction almost always represented the experimental values for the sorbed amount of Cu²⁺, expressed as conventional distribution coefficients K_D as required by PA software.