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Could someone help me with sorption calculations/


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Hi, I'm Kovalenko Ihor, PhD Student from Ukraine.

I'm trying to find out how can I build sorption diagrams and calculate sorption.

I'm have an GSS file with data of full chemical analysis of water sample including pH, 90Sr activity. In GSS I calculated the Ionic strength, SrCO3, SrOH+, SrNO3+. 

So I need to find out how pH affects on sorption of  SrCO3, SrOH+, SrNO3+. I'm tryed to search in GWBessentials, but i cant understand what should i do first.

Maby someone can explain it to me, please, or give the advice where I can find how to do it.

Thank you.

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Here are a few suggestions to help you get started. Since you already added your chemical analyses to GSS, you can prepare a calculation by launching one fluid sample at a time in a SpecE8 instance. You can see an example of this in section 3.5 Launching SpecE8 and React in the GWB Essentials User Guide.

To model sorption, you will need to load a surface dataset corresponding to the type of surface reaction you are interested in. Depending on the sorption model you choose, your surface data will consist of slightly different parameters. To see all sorption models available in the GWB, please refer to section 2.5 Sorption onto mineral surfaces in the GWB Essentials Guide. A set of surface reaction datasets are distributed with the GWB, you can find all of them in a subfolder named ‘Gtdata’ where the software is installed on your computer. Very likely, you would need to edit the surface datasets distributed with The GWB specifically to your system. I would recommend you create a duplicate of a surface dataset distributed with The GWB and make changes using TEdit. More information on how to use TEdit to edit your datasets can be found in section 9 of the same user guide.

With your fluid composition and your surface dataset loaded, you can trigger SpecE8 to calculate speciation. You can look at how sorption changes with pH by going back to the Basis pane and alter the pH before rerunning your calculation. If you would like further help with troubleshooting, please post your SpecE8 input file and the relevant dataset(s) along with a full description of the issue encounter so we can take a closer look.

Hope this help,
Jia Wang
Aqueous Solutions LLC

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