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Use of redundant data to reduce estimation errors in geochemical speciation
Gaspari, Francesca de; Saaltink, Maarten Willem; Carrera Ramírez, Jesús; Slooten, Luit Jan
Universitat Politècnica de Catalunya. Departament d'Enginyeria del Terreny, Cartogràfica i Geofísica; Universitat Politècnica de Catalunya. GHS - Grup d'Hidrologia Subterrània
Speciation is the process of evaluating the concentrations of all the species in a chemical system from equilibrium conditions and measured data such as total concentrations of components, electrical conductivity, pH, redox potential or gas partial pressure. It is essential for analyzing geochemical data and defining the chemical composition of waters for geochemical modeling problems like evaluating the chemical composition of evaporating, diluting, mixing waters or reactive transport. We present an algorithm that reduces estimation errors in chemical speciation calculations by means of the use of redundant data. Redundant data are measurements and assumptions that exceed the minimum required, and therefore are not strictly necessary, to speciate a water sample. The proposed method was compared with the classical speciation algorithm on two synthetic examples. Our results show that using redundant data improves speciation results reducing the estimation error between computations and measurements. In fact, the larger the amount of redundant data, the better the speciation in terms of errors of the estimated concentrations. (C) 2014 Elsevier Ltd. All rights reserved.
Peer Reviewed
Àrees temàtiques de la UPC::Enginyeria química::Química del medi ambient::Química de l’aigua
Àrees temàtiques de la UPC::Enginyeria civil::Geologia::Hidrologia
Speciation (Chemistry)--Methodology
REACTIVE TRANSPORT
EQUILIBRIUM CALCULATIONS
CALCITE DISSOLUTION
UNCERTAINTY
PROPAGATION
PROGRAM
MODELS
Especiació (Química)
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