[UO2++ Thermo Data]

Dear Katelyn,

 

Thank you for your guidance and sorry for the confusion.

I want to simulate a synthetic porewater (from my batch experiment) that contains Na2SiO3, Al(NO3)3, KHCO3, CaCl2, and UO2++ (UO2(NO)3)2 as the major components to see which are the uranyl silicates formed.

Thank you, after you explained it to me, I can continue my simulations.

 

Claudia

[UO2++ Thermo Data]

Hi Katelyn,

 

Thank you again for your help!!!. Now, I have a new question!!!

 

I am trying to complete a database to simulate a pore water contaminated with U(VI). The cation and anion components present in this porewater are mainly Na, Si, K, HCO3, Al, NO3, Ca, Cl, and UO2++; at a pH between 7 and 8. I will also use the react model to slide the pH to different conditions.

 

I revised the provided Geochemist's Workbench thermo databases, and I found that the thermo data includes most of my porewater components as well as most of the uranium solid phase that I want to see after my simulation. However, it doesn't include H2SiO4 (to swap with H2SiO4-- to simulate all the polysilicate species) and UO2++. In order to include the missing species; I copied them from the minted data following the next procedure:

 

1. I renamed the thermo.dat

 

2. From the minteq data on the basic section, I copied H2SiO4 and UO2++ on the same section of the renamed data.

 

3. From minteq data on the aqueous species section, I copied +H2SiO4-- and H3SiO4- on the same section of renamed data.

 

I noted after copying these species that they were saved as a COPY (H2SiO4--_COPY, H3SiO4-_COPY, and UO2++_COPY) since they are included in the thermo data in the redox section.

 

 

My questions is if I can remove these species from the redox section without creating any conflict in the data or I should just transfer these species from the redox thermo data to the basic section.

 

Thank you very much!!!

 

Claudia

 

 

 

 

[Act2 program for UO2++ activity]

Hi Katelyn,

 

Thank you!!!

 

Best Regards,

 

Claudia

[Act2 program for UO2++ activity]

Hi Katelyin,

 

Thank you for your prompt answer, I was able to open my reaction trace and graph the UO2++ speciation as a function of several conditions. However, I found two things that called my attention:

 

1. Before getting my graph, it displays a message that said the "H2(g) reaction is missing", and I am not sure where should I write this reaction?

 

2. I am suppressing some species that I am not interested to show, and I find difficult to identify the species from the list. I am using "select with", but it is still hard to find them. There is a way that can be more practical to identify these species?

 

Thank you again for your support,

 

Claudia

 

[Act2 program for UO2++ activity]

Hello,

 

I am currently trying to conduct some simulations to see the uranium (UO2++) speciations as a function of some conditions such as HCO3- and Ca++ concentrations

 

I am using the REACT module to simulate and graph the UO2++ speciation as function of the pH and HCO3-. Now, I want to use the Act2 model to graph UO2++ activity vs HCO3- activity. I am following the steps: From Act2 > go to File >Open>Reaction Trace; here I am going to my created ".gtp." file. However, I immediately found a error message that said "Exit Act stop: trace: lost x-axis species. Act 2 is ending.

 

Please find attached my command file.

 

Thank you and I will appreciate your help.

 

Claudia

Command.docx