Chemical Thermodynamics of Thorium, Volume 11

image of Chemical Thermodynamics of Thorium, Volume 11

This volume is the eleventh in the OECD Nuclear Energy Agency (NEA) “Chemical Thermodynamics” series. It is based on a critical review of the thermodynamic properties of thorium, its solid compounds and aqueous complexes, initiated as part of the NEA Thermochemical Database Project Phase III (TDB III). The database system developed at the OECD/NEA Data Bank ensures consistency not only within the recommended data sets of thorium, but also amongst all the data sets published in the series. This volume will be of particular interest to scientists carrying out performance assessments of deep geological disposal sites for radioactive waste.


Appendix D

The Gibbs energy minimisation and optimisation program, NONLINT-SIT

Nuclear Energy Agency

A SIT fitting code, NONLINT-SIT (Personal communication, September 2004. A. R. Felmy, Pacific Northwest National Laboratory, Richland, WA, USA), was used in some systems to optimise ??fGm?? / RT values of different solid and aqueous species and SIT ion-interaction parameters, using solubility, ion-exchange, and solvent extraction data. From these, the optimised values of the different quantities can be compared with the other reported values. The program NONLINT-SIT is an extended version of the parameter optimisation programs (NONLIN and NONLINT) developed by A. R. Felmy using the MINPACK nonlinear least-squares programs, in conjunction with a Gibbs energy minimisation program (GMIN, [1990FEL] and [1995FEL]). The mathematical development of the latter is based on the formulations described in [1981HAR], [1987HAR/GRE] and [1985GRE/WEA]. GMIN and NONLIN have also been the bases for the development of the related parameter optimisation code INSIGHT, [1997STE/FEL], which uses the same algorithms as NONLINT, but deals with fewer types of experimental data.


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