RES3T-Rossendorf expert system for surface and sorption thermodynamics.

This paper presents a digitized version of a thermodynamic sorption database, implemented as a relational database with MS Access. It is mineral-specific and can therefore be used for additive models of complex solid phases such as rocks or soils. 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 in formats suitable for other modeling software. Data records comprise mineral properties, specific surface area values, surface binding sites' characteristics, sorption ligand information, and surface complexation reactions. An extensive bibliography is included, providing links not only to the above listed data, but also to background information concerning surface complexation model theories, evidence for surface species, and sorption experimental techniques.

[1]  Werner Stumm,et al.  Specific Chemical Interaction Affecting the Stability of Dispersed Systems , 1970 .

[2]  L. Koopal,et al.  Electrochemistry of a model for patchwise heterogeneous surfaces: The rutile-hematite system. , 1990 .

[3]  J. Westall,et al.  A comparison of electrostatic models for the oxide/solution interface , 1980 .

[4]  G. Bolt,et al.  Multisite proton adsorption modeling at the solid/solution interface of (hydr)oxides: a new approach. I: Model description and evaluation of intrinsic reaction constants , 1989 .

[5]  W. Stumm.  Chemistry of the solid-water interface , 1992 .

[6]  J. Schnoor.  Environmental Modeling: Fate and Transport of Pollutants in Water, Air, and Soil , 1996 .

[7]  Gedeon Dagan,et al.  Subsurface flow and transport : a stochastic approach , 1997 .

[8]  L. Katz,et al.  Surface Complexation Modeling: II. Strategy for Modeling Polymer and Precipitation Reactions at High Surface Coverage , 1995 .

[9]  F. Morel,et al.  Surface Complexation Modeling: Hydrous Ferric Oxide , 1990 .

[10]  D. E. Yates,et al.  Site-binding model of the electrical double layer at the oxide/water interface , 1974 .

[11]  G. Bolt.  Soil chemistry. B. Physico-chemical models. , 1979 .

[12]  T. Hiemstra,et al.  A surface structural approach to ion adsorption : The charge distribution (CD) model , 1996 .

[13]  N. Kresic,et al.  Quantitative solutions in hydrogeology and groundwater modeling. , 1997 .

[14]  Konstantin V. Chudnenko,et al.  Modeling chemical mass transfer in geochemical processes; thermodynamic relations, conditions of equilibria and numerical algorithms , 1997 .

[15]  B. Allard,et al.  Modelling in Aquatic Chemistry , 1997 .

[16]  T. Arnold,et al.  Sorption behavior of U(VI) on phyllite: experiments and modeling. , 2001, Journal of contaminant hydrology.

[17]  P. Schindler,et al.  Acid — base reactions of the TiO2 (Anatase) — water interface and the point of zero charge of TiO2 suspensions , 1972 .

[18]  Carl I. Steefel,et al.  Reactive transport in porous media , 1996 .

[19]  J. Leckie,et al.  Surface ionization and complexation at the oxide/water interface , 1978 .

[20]  D. L. Parkhurst,et al.  User's guide to PHREEQC (Version 2)-a computer program for speciation, batch-reaction, one-dimensional transport, and inverse geochemical calculations , 1999 .

[21]  J. Allison,et al.  MINTEQA2/PRODEFA2, a geochemical assessment model for environmental systems: Version 3. 0 user's manual , 1991 .