Journal cover Journal topic
Geoscientific Model Development An interactive open-access journal of the European Geosciences Union
https://doi.org/10.5194/gmd-2017-38
© Author(s) 2017. This work is distributed under
the Creative Commons Attribution 3.0 License.
Development and technical paper
17 Jul 2017
Review status
This discussion paper is a preprint. A revision of the manuscript is under review for the journal Geoscientific Model Development (GMD).
Particle Swarm Optimization for Surface complexation with the PHREEQC geochemical model
Ramadan Abdelaziz1,2, Broder J. Merkel2, Mauricio Zambrano-Bigiarini3, and Sreejesh Nair4 1College Of Engineering, A'Sharqiyah University
2TU Bergakademie Freiberg, Germany
3Department of Civil Engineering, Universidad de La Frontera, Chile
4Institute of Environmental Physics, University of Bremen, Germany
Abstract. Recently, Particle Swarm Optimization (PSO) techniques have attracted many researchers to optimize model parameters in several fields of research. This paper explains, for the first time, how to interface the hydroPSO R optimization package with the PHREEQC geochemical model, version 2.3.1. Sorption of metals on minerals is a key process in treatment water, natural aquatic environments, and other water related technologies. Sorption processes can be simulated by means of surface complexation models. However, determining thermodynamic constants for surface species from batch experiments requires a robust parameter estimation tool that does not get stuck in local minima. In this work, uranium at low concentrations was sorbed on quartz at different pH. Results show that hydroPSO delivers more reliable thermodynamic parameter values than PEST when both are coupled to PHREEQC using the same thermodynamic input data (Nair et al., 2014). Post-processing tools included in hydroPSO are helpful for the interpretation of the results. Thus, hydroPSO is a recommended optimization tool for PHREEQC with respect to inverse modeling to determine reliable and meaningful thermodynamic parameter values.

Citation: Abdelaziz, R., Merkel, B. J., Zambrano-Bigiarini, M., and Nair, S.: Particle Swarm Optimization for Surface complexation with the PHREEQC geochemical model, Geosci. Model Dev. Discuss., https://doi.org/10.5194/gmd-2017-38, in review, 2017.
Ramadan Abdelaziz et al.
Ramadan Abdelaziz et al.

Model code and software

Coupling of hydroPSO and PHREEQC
R. Abdelaziz
https://doi.org/10.5281/zenodo.803874
Ramadan Abdelaziz et al.

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Short summary
The paper claims to presents a robust tool to estimate thermodynamic surface complexation parameter for the sorption of U(VI) onto quartz surface. The optimization package hydroPSO R is coupled with the geochemical speciation code PHREEQC. hydroPSO is used m parameter estimation tool for geochemical modeling with PHREEQC. Coupled hydroPSO with PHREEQC proved to be a robust tool to estimate surface complexation constants for uranium (VI) species on quartz.
The paper claims to presents a robust tool to estimate thermodynamic surface complexation...
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