Two-layer datasets.

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Presentation transcript:

Two-layer datasets

File → New → Sorbing Surfaces → 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

Uncomplexed, uncharged strongly sorbing site Right click → add 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.

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

Fe(OH)3(ppd) selected from list of minerals in thermo dataset. 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).