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Surface Complexation Simulation Tool for Aqueous Species with Two-Layer Sorbing Surfaces

Create two-layer sorbing surfaces with precise control over site properties and reactions. Simulate surface complexation involving minerals and aqueous species using equilibrium constants and reaction coefficients. Customize surface protonation, deprotonation, and complexation reactions for accurate modeling.

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Surface Complexation Simulation Tool for Aqueous Species with Two-Layer Sorbing Surfaces

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  1. Two-layer datasets

  2. File → New → SorbingSurfaces → two-layer Enter a unique identifier for the sorbing surface. You can optionally set a constant potential or capacitance for your surface. Aqueous species are drawn from a thermo dataset to create surface reactions

  3. Two-layer datasets must have one or more sorbing sites – the Basis species Uncomplexed, uncharged strongly sorbing site Right click → add Compose new Basis species >(s)FeOH from elements.

  4. Add surface protonation, deprotonation, and complexation reactions. Deprotonated strong sorbing site. Right click → add Equilibrium constant for deprotonation reaction. Supply reaction coefficients Add uncomplexedsites and aqueous species to construct a surface complex.

  5. Associate surface sites with minerals from a thermo dataset and set their site density. Fe(OH)3(ppd) selected from list of minerals in thermo dataset. Asp Right click → add Each sorbing mineral can contain one or more of the sorbing sites (the surface basis species).

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