caa a22 4500 378927086 CHVBK 20180305123620.0 cr unu---uuuuu 161128e20041101xx s 000 0 eng 10.1524/ract.92.9.811.54998 doi (NATIONALLICENCE)gruyter-10.1524/ract.92.9.811.54998 Towards a common thermodynamic database for speciation models [Elektronische Daten] [Jan van der Lee, Claire Lomenech] Bio-geochemical speciation models and reactive transport models are reaching an operational stage, allowing simulation of complex dynamic experiments and description of field observations. For decades, the main focus has been on model performance but at present, the availability and reliability of thermodynamic data is the limiting factor of the models. Thermodynamic models applied to real and complex geochemical systems require much more extended thermodynamic databases with many minerals, colloidal phases, humic and fulvic acids, cementitious phases and (dissolved) organic complexing agents. Here we propose a methodological approach to achieve, ultimately, a common, operational database including the reactions and constants of these phases. Provided they are coherent with the general thermodynamic laws, sorption reactions are included as well. We therefore focus on sorption reactions and parameter values associated with specific sorption models. The case of sorption on goethite has been used to illustrate the way the methodology handles the problem of inconsistency and data quality. © 2004 Oldenbourg Wissenschaftsverlag GmbH Laboratory techniques, experiments nationallicence Analytical chemistry nationallicence Inorganic chemistry nationallicence van der Lee Jan aut Lomenech Claire aut Radiochimica Acta/International journal for chemical aspects of nuclear science and technology Oldenbourg Wissenschaftsverlag GmbH 92/9-11/2004(2004-11-01), 811-818 0033-8230 92:9-11/2004<811 2004 92 ract https://doi.org/10.1524/ract.92.9.811.54998 text/html Onlinezugriff via DOI 1 research article jats NATIONALLICENCE 856 40 https://doi.org/10.1524/ract.92.9.811.54998 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- van der Lee Jan aut NATIONALLICENCE 700 1- Lomenech Claire aut NATIONALLICENCE 773 0- Radiochimica Acta/International journal for chemical aspects of nuclear science and technology Oldenbourg Wissenschaftsverlag GmbH 92/9-11/2004(2004-11-01), 811-818 0033-8230 92:9-11/2004<811 2004 92 ract CC0 http://creativecommons.org/publicdomain/zero/1.0 nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-gruyter