Abstract
Reliable prognosis by geochemical modeling requires thermodynamics data with a stated measure of reliability. Due to the complexity of experimental and numerical techniques commonly applied to extract thermodynamic quantities of chemical reactions, a meaningful method for evaluation of such a reliable measure is currently not available. Some reasons for this situation are exemplified in a simulated solubility study of Fe(III) as a function of pH, where the effects of correlation, nonlinearity and sample size are discussed. To improve the accuracy of thermodynamic quantities for chemical reactions, researchers are attempting to generate internally consistent databases and introduce metrological concepts into the evaluation of thermodynamic data. The concept of measurement uncertainty is discussed, using a cause-and-effect diagram for the Fe(III) simulation example.
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