title: Using UCODE_2005 and PHREEQC to determine thermodynamic constants from experimental data.
abstract: 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-beta-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.
authors.affiliation: Arcadis G&M, Inc., Highlands Ranch, CO 80129, USA. mskold@arcadis-us.com
authors.forename: Magnus E
authors.initials: ME
authors.lastname: Skold
authors.forename: Geoffrey D
authors.initials: GD
authors.lastname: Thyne
authors.forename: John E
authors.initials: JE
authors.lastname: McCray
mesh_terms: D008956:Models, Chemical; D008962:Models, Theoretical; D012984:Software; D013816:Thermodynamics; D014872:Water Movements; D014874:Water Pollutants, Chemical / Q000032:analysis
chemical_list: D014874:Water Pollutants, Chemical