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zixuan

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  1. Dear Jia Wang´╝î Thanks for your patient explanation and checking. But I don't think it should be ascribed to the lack of constants of KH2PO4 and KPO42-. Actually, I had added these 2 constants before I posted to you, but there was no change in the result. Perhaps, like what you said, it's better to consult with the corresponding author concerning the activity model, charge balance and molal units. It's really helpful, thank you!
  2. Thanks for your help! I edited the data and simulated again, though the convergence in my last graph disappeared and the tendency was very close to that on paper, the total sorbed fraction was still incorrect. In 0.01KNO3 it should begin with 90% and in 0.1KNO3 it should begin with about 70%. I had no idea about these differences. p.rea
  3. Excuse me, I cannot get an ideal simulation result as for PO43- sorption. In the paper, it took a TLM model to simulate this process with inner-sphere species(>AlOPO32-) and outer-sphere species (>AlOH2+:HPO42-). But the result was still not optimum. I have attached my sdat, this was established on the base of thermo.dat. Meanwhile, the result, solution settings and paper also have been attached. doi:10.2136/sssaj2016.12.0402 The reference result of paper is Fig.7.(b) I would be appreciate if someone could help me. Thanks! Kaolinite-p-original.sdat p.rea
  4. Dear Jia Wang, Thanks for your reply. And sorry for my late reply. I have successfully simulated the adsorption of antimony on Kaolinite after revising logKs. Thanks for your suggestion.
  5. Hey, I'm a new one to learn use GWB to reproduce results of Michael Essington(2017), Adsorption of Antimonate by Kaolinite, especially the part of antimony and phosphate. There are several questions. 1) As for SiO2(aq), what should I deal with this entry? I have swapped Al3+ to kaolinite in 10g/L. But I don't know how to set a concentration for SiO2. I tried to set a ratio of 1 for SiO2:Al3+, is it right? 2) And when I run the program, such problems would occur. Solving for initial system. Swapping >AlOH2+ in for >AlOH Swapping >SiO- in for >SiOH Newton-Raphson didn't converge after 999 iterations, max residual = 1, Xi = 0.0000 Largest residual(s): Resid Resid/Totmol Cbasis --------------------------------------------------------- >SiO- 215.3 1 3.539e-09 -------------------------------------------------------- 3)So, I tried to delete the >AlO- or >SiO- from my sorbing surface dataset and ran it again, which could get a Gtplot, but it seemed to take K+ and NO3- as main sorbate. And the figure was totally different from one of ME. I have attached my dataset and reaction data. I will appreciate if anyone could take a look. Thanks a lot. P+0.01KNO3.rea Kaolinite-P.sdat
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