agion18

Jia, I have been searching through the literature and the forums and was able to add my glass of interest to a custom database. However, now when I try to perform any calculations I receive errors, for example as " -- Error: Reaction for Alunite has a charge imbalance of 0.00124" or that "residuals are too large" and the calculation fails to converge at the initial point. I've tried to swap species and slightly change the composition of my initial systems, but have not been able to find the cause of the problem. Any further help would be greatly appreciated. I've attached my input files and thermo database as well. Regards, Austin ProblemScript.rea.x1t logKcalc.tdat

Jia, Thank you for the response. I've been exploring the guides you've mentioned and am already familiar with the thermodynamic databases and swapping. The problem that I am having is that my initial system contains no crystalline phases, but a glass with a known bulk composition, hence why I was trying to work with the oxides. I would like to be able to enter that glass composition into the initial system and have the flowing fluid react with that glass. I know I can add a glass to the database, but I would need to know the equilibrium constants for its dissolution and am not sure the best way to do this or this there is an alternative. Edit: I have been looking at trying to calculate the equilibrium constants from the amorphous components (siiica, Al(OH)3 etc). Is there a GWB compatible database that would be best for these amorphous phases? -Austin

Hello, I am trying to model reactive transport flow in X1t, wherein there is a fluid flowing through a given mass of rock with known composition. I would like to simulate the transport of mass out of the system by the fluid. I have explored the reactions in React and everything appears to be ok. However, in X1t it is not clear to me what the mass of the initial rock in the system is. I have set up my rock composition (really a glass with no mineral phases) in the "Reactants" page as simple oxides and maintained the default "reactants times" value of one, as well as the the initial fluid composition in the "Initial" page. I have noticed that in this format additional reactants are added with time, similar to React. Instead I would like to have a set starting composition and mass and simulate a flow-through/leaching calculation for a given domain. Any help on setting up the model correctly would be greatly appreciated. -Austin