LJUNGSKILE: a program for assessing uncertainties in speciation calculations

Speciation calculations are often the base upon which further and more important conclusions are drawn, e.g., solubilities and sorption estimates used for retention of hazardous materials. Since speciation calculations are based on experimentally determined stability constants of the relevant chemic...

Full description

Saved in:
Bibliographic Details
Published in:Talanta (Oxford) 2004-07, Vol.63 (4), p.907-916
Main Authors: Ödegaard-Jensen, A, Ekberg, C, Meinrath, G
Format: Article
Language:English
Subjects:
Analytical chemistry
Chemistry
Exact sciences and technology
General, instrumentation
Latin hypercube sampling
LJUNGSKILE
Speciation calculations
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Speciation calculations are often the base upon which further and more important conclusions are drawn, e.g., solubilities and sorption estimates used for retention of hazardous materials. Since speciation calculations are based on experimentally determined stability constants of the relevant chemical reactions, the measurement and experimental uncertainty in these constants will affect the reliability of the simulation output. The present knowledge of the thermodynamic data relevant for predicting the behaviour of a complex chemical system is quite heterogeneous. In order to predict the impact of these uncertainties on the reliability of a simulation output requires sophisticated modelling codes. In this paper, we will present a computer program, LJUNGSKILE, which utilises the thermodynamic equilibrium code PHREEQC to statistically calculate uncertainties in speciation based on uncertainties in stability constants. A short example is included.
ISSN:0039-9140
1873-3573
DOI:10.1016/j.talanta.2003.12.053