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Related Experiment Videos

Parameterizing sorption isotherms using a hybrid global-local fitting procedure.

L Shawn Matott1, Anshuman Singh2, Alan J Rabideau3

  • 1University at Buffalo, Center for Computational Research, Buffalo, NY, United States.

Journal of Contaminant Hydrology
|April 5, 2017
PubMed
Summary

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Accurate groundwater contaminant transport modeling relies on precise sorption isotherm fitting. A hybrid global-local search algorithm significantly improves isotherm parameter estimation, revealing that many previous fits were suboptimal, impacting contaminant transport predictions.

Area of Science:

  • Environmental Science
  • Geochemistry
  • Chemical Engineering

Background:

  • Accurate sorption isotherm models are crucial for predicting groundwater contaminant transport and remediation.
  • Existing calibration methods for isotherm models vary widely in sophistication and application.
  • Previous studies often employed simpler fitting procedures like trial-and-error, linearization, or non-linear regression.

Purpose of the Study:

  • To investigate the impact of algorithm selection on sorption isotherm fitting accuracy.
  • To re-evaluate 13 published sorption datasets using a sophisticated hybrid global-local search procedure.
  • To compare the performance of the hybrid method against traditional fitting techniques.

Main Methods:

  • Applied a 3-stage hybrid global-local search (particle swarm optimization, Powell's method, Gauss-Marquardt-Levenberg).
Keywords:
CalibrationHydrophobic organic compoundsNonlinear sorptionParameter estimationPolanyi isotherm

Related Experiment Videos

  • Re-fitted 13 representative sorption datasets using the hybrid procedure.
  • Compared new fits to previous ones based on fitness function (WSSR), parameter values, and predicted contaminant retardation factors.

    • Main Results:

    • Identified that many previously published isotherm parameter sets likely represented local minima.
    • Observed order-of-magnitude reductions in the fitness function using the hybrid fitting procedure.
    • Found Polanyi-type models particularly benefited from the hybrid approach, with parameter changes ranging from slight to significant (>50%).

    Conclusions:

    • The choice of isotherm fitting algorithm significantly impacts parameter accuracy and, consequently, contaminant transport predictions.
    • Sophisticated hybrid fitting methods are essential for obtaining reliable sorption isotherm parameters.
    • Misspecification of isotherm parameters can lead to variable and unpredictable effects on contaminant transport modeling outcomes.