[OLD] Surface data

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From: Wang Lian

Subject: surface data

I tried some sorption calculation like what demonstrated on the user's guide, p 109. The surface data, i.e., FeOH.dat does not work in combination with database 'thermo_com_v8_r6.full'. It says:

Dataset of surface reactions is corrupt or incomplete!

Last line read is line 190:

> 1.000 >(w)FeOH 1.000 As(OH)3 -1.000 H2O

It works, as shown in the guide, with the default database 'thermo.dat'. How to make the 'full' database work with sorption?

 

From: Craig Bethke

Subject: Re: surface data

You need to make sure that any surface reaction dataset you read contains reactions balanced in terms of known species -- that is, species contained in the thermo dataset in use. If you use thermo.com.V8.R6.full, you should note that species As(OH)3 is listed as As(OH)3(aq), and B(OH)3 as B(OH)3(aq). Also, mineral Fe(OH)3(ppd) is now Fe(OH)3 (with a revised log K). Some quick editing (remember to edit a copy of the surface dataset) and you should be on your way.