Surface Datasets for Virial Databases

[shensel]

Hello,

 

Are there any recommended surface databases that are formatted for thermo databases that use virial coefficients (such as SIT)? I'm specifically looking for sorption onto iron oxides.

 

Thanks,

Scott

[Brian Farrell]

Hi Scott,

None of the surface datasets distributed with the GWB were parameterized specifically to be used with thermo datasets utilizing a virial activity model. Such data may exist in the literature, however. Note that binding constants are determined using a particular set of aqueous species and equilibrium constants and a particular activity model for the aqueous solution. Some amount of error will be introduced porting surface data to use different thermodynamic data. 

From a strictly formatting perspective, if you wish to take an existing surface dataset and use it with a different thermo dataset, TEdit will make the process straightforward. You can open the surface dataset in TEdit, go to the Header section, and in the “Thermo data:” field, click “Browse…” to select the alternate thermo dataset. TEdit's Troubleshoot dialog will open to identify entries that need to be updated. You might need to replace a species in a reaction with one of a different spelling (e.g. NH3(aq) vs. NH3). Or, you might need to delete some reactions entirely.

For a similar example, please see our TEdit webpage, specifically the Quality control > Global error checks example.

Hope this helps,

Brian Farrell
Aqueous Solutions
 

[shensel]

Thanks Brian, I appreciate the swift response.