3.4.3 Solid-Bound Molecules
In multiphasic analyses with chemical reactions involving solid-bound molecules, a unique identifier must be associated with each such molecule in order to enforce consistent properties across the entire model. This unique identification is achieved by listing each solid-bound species that appears in the entire finite element model and associating it with a unique id, name, charge number, molar mass and density:
<Globals> <SolidBoundMolecules> <solid_bound id="1" name="CS"> <charge_number>-2</charge_number> <molar_mass>463.37</molar_mass> <density>1.5<density> </solid_bound > </SolidBoundMolecules > </Globals>
The id number should be referenced in the sbm attribute of solid-bound molecules when included in the definition of a multiphasic material (Section 4.10↓). The charge number is used in the calculation of the fixed charge density contributed by this solid-bound molecule to the overall solid matrix fixed-charge density. The density is used in the calculation of the contribution of this molecule to the referential solid volume fraction. The density and molar mass are used in the calculation of the molar volume of this molecule in chemical reactions.