Regarding sorption simulation of Am(III), Tc(IV), and U(IV) on MX 80 bentonite using React module of GWB 12

[Polly Tsai]

Dear Jia Wang,

I would like to reproduce the modeling results of sorption of Am(III), Tc(IV), and U(IV) on MX 80 bentonite according to the themodynamic dataset (Tables 2 & 3) of attached reference paper (B. Grambow et al., 2006). Enclosed please find the React script, thermo dataset, sorbing surfaces files. However, the results log K values for Am (III), Tc (IV) and U (IV) were far from the literature where kd is defined as " sorbed (mg/kg)/ in fluid (mg/kg=mg/L)" . In addition, if the sorbate of iteration from config. was not chosen, the script could be run. If the sorbate was chosen, it could not be run and the result showed "Newton-Raphson did not converge after 999 iterations, maximum residual =   2.03e+183, Xi = 0.0000". I don't know why. I would appreciate any recommendation to understand the problem

Thanks in advance!

 

Polly

2006 B. Grambow sorption on bentonite.pdf Paper case study (U Kd)_1090330.rea thermo_phreeqc_Polly.tdat MX-80 IonEx (Grambow, 2006)_Polly.sdat MX-80 SCM (Grambow, 2006)_Polly.sdat