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GEMSFIT: a generic fitting tool for geochemical activity models

Abstract

GEMSFIT, a parallelized open-source tool for fitting thermodynamic activity models has been developed. It is the first open-source implementation of a generic geochemical-thermodynamic fitting tool coupled to a chemical equilibrium solver which uses the direct Gibbs energy minimization (GEM) approach. This enables speciation-based fitting of complex solution systems such as solid solutions and mixed solvents. The extendable framework of GEMSFIT provides a generic interface for fitting geochemical activity models at varying system compositions, temperatures and pressures. GEMSFIT provides the most common tools for statistical analysis which allow thorough evaluation of the fitted parameters. The program can receive input of measured data from a PostgreSQL database server or exported spreadsheets. The fitting tool allows for bound, linear, and nonlinear (in)equality-constrained minimization of weighted squared residuals of highly nonlinear systems over a wide temperature and pressure interval only limited by user-supplied thermodynamic data. Results from parameter regression as well as from statistical analysis can be visualized and directly printed to various graphical formats. Efficient use of the code is facilitated by a graphical user interface which assists in setting up GEMSFIT input files. The usage and resulting output of GEMSFIT is demonstrated by results from parameter regression of the extended universal quasichemical aqueous activity model for geothermal brines.

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Correspondence to Thomas Wagner.

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Hingerl, F.F., Kosakowski, G., Wagner, T. et al. GEMSFIT: a generic fitting tool for geochemical activity models. Comput Geosci 18, 227–242 (2014). https://doi.org/10.1007/s10596-014-9405-3

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Keywords

  • Geochemical modeling
  • Activity model
  • Parameter regression
  • Chemical equilibrium
  • Regression tool
  • Reactive transport