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Adsorption–Desorption Processes in Subsurface Reactive Transport Modeling

^a USDA-ARS, U.S. Salinity Lab., 450 W. Big Springs Rd., Riverside, CA 92507
^b Sandia National Lab., P.O. Box 5800, MS 0750, Albuquerque, NM 87185-0750
^c Center for Nuclear Waste Regulatory Analyses, 6220 Culebra Rd., San Antonio, TX 78284
^d U.S. Geological Survey, 345 Middlefield Rd., Menlo Park, CA 94025
^e Pacific Northwest National Lab., P.O. Box 999, Richland, WA 99352

Correspondence: ^* Corresponding author (sgoldberg{at}ussl.ars.usda.gov).

Received for publication 30 June 2006. Adsorption–desorption reactions are important processes that affect the transport of contaminants in the environment. Various empirical approaches, such as the distribution coefficient and Freundlich and Langmuir isotherm equations, have been used to represent adsorption. The empirical approaches are not capable of accounting for the effects of variable chemical conditions, such as pH, on adsorption reactions. This can be done using chemical models such as surface complexation models. These models define specific surface species, chemical reactions, equilibrium constants, mass balances, and charge balances, and their molecular features can be given thermodynamic significance. Ion adsorption mechanisms and surface configurations for the surface complexation models can be established from independent experimental observations. These include both indirect measurements, such as point of zero charge shifts, ionic strength effects, and calorimetry, and direct spectroscopic techniques, including vibrational spectroscopy, nuclear magnetic resonance (NMR) spectroscopy, and X-ray absorption spectroscopy. Surface complexation models were developed for single mineral phases but have now been applied to natural mineral assemblages using both component additivity (CA) and generalized composite (GC) approaches. Surface complexation models have been incorporated into subsurface transport models at several field sites, although simplifying assumptions are needed to deal with heterogeneous materials. Surface complexation models for contaminant adsorption have the potential to increase the confidence and scientific credibility of transport modeling by reducing the uncertainty in quantifying retardation and providing a means of quantifying that uncertainty.

Abbreviations: CA, component additivity • CCM, constant capacitance model • CD-MUSIC, charge distribution multisite complexation • CTDP, Common Thermodynamic Database Project • DLM, diffuse layer model • EXAFS, extended X-ray absorption fine structure • FTIR, Fourier transform infrared • GC, generalized composite • IR, infrared • MUSIC, multisite complexation • NEM, nonelectrostatic model • NMR, nuclear magnetic resonance • NRC, Nuclear Regulatory Commission • PZC, point of zero charge • SCM, surface complexation model • TLM, triple layer model • TPA, Total System Performance Assessment • XAS, X-ray absorption spectroscopy

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