Problem trying to simulate bacterial sorption

[Tom Meuzelaar]

[admin notice: the below is from the former GWB users group email distribution list. This message was originally posted 7/11/2006]

 

Posted by: Andy Scott

 

All,

 

I am trying to simulate bacterial sorption of uranium, and get a React stop message saying "set_bascomp: lost element".

 

What have I done wrong in setting up my surface and/or thermo database files (or anything else for that matter), and what can I do to correct the problem?

 

Thanks in advance for your help.

 

Andy

files attached, although .dat extensions changed to prevent removal by security software; Bacteria.txt is surface interaction db and other is thermo db.

 

Posted by: Craig Bethke

 

Hi Scott,

 

You have a mineral Bsubtilis that's composed entirely of the element Bc, and it has an uncomplexed surface site >(Bac)POH composed not only of Bc, but phosphorus.

 

React loads Bsubtilis since the system contains Bc, then tries to make up its surface sites. But the system contains no P, so the program doesn't know what to do and gives up.

 

You can include phosphorus in the initial system, or not specify that the surface site contains P.

 

Hope this helps,

 

Craig