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Using UCODE_2005 and PHREEQC To Determine Thermodynamic Constants from Experimental Data
Author(s) -
Skold Magnus E.,
Thyne Geoffrey D.,
McCray John E.
Publication year - 2007
Publication title -
groundwater
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.84
H-Index - 94
eISSN - 1745-6584
pISSN - 0017-467X
DOI - 10.1111/j.1745-6584.2007.00303.x
Subject(s) - sorption , constant (computer programming) , thermodynamics , stability (learning theory) , chemistry , computer science , machine learning , adsorption , physics , programming language
This article presents a method for estimating chemical thermodynamic constants from experimental data using the two computer programs UCODE_2005 and PHREEQC. As an example, the conditional stability constant for lead (Pb) complexation by a remediation agent (carboxymethyl‐β‐cyclodextrin) is estimated, but the method can be applied to estimate other thermodynamic parameters such as sorption constants and degradation rate constants. Advantages of this technique include estimation of uncertainties associated with estimated parameters, evaluation of information content of observations, statistical evaluation of the appropriateness of the conceptual model, and statistical‐based comparison of different models.