PhreeqcUsers Discussion Forum

Databases => Selecting and Modifying Databases => Topic started by: peterwadeuk on July 12, 2018, 04:06:02 PM

Title: Surface complexation modelling: Tipping and Hurley Database
Post by: peterwadeuk on July 12, 2018, 04:06:02 PM
Greetings good people.

Does anyone know where I may source the T&H database which may help me model adsorption to humic acids?

All the best,
Peter
Title: Re: Surface complexation modelling: Tipping and Hurley Database
Post by: peterwadeuk on July 12, 2018, 04:13:21 PM
Hello, I found it here: www.hydrochemistry.eu/ph3/archive/database.zip
Title: Re: Surface complexation modelling: Tipping and Hurley Database
Post by: Pak on July 12, 2018, 04:35:43 PM
Probably you will have to modify an already existing database, and you will need to create the surface_master_species, the reactions of protonation/deprotonation and the binding of the metals in the humics.

In the supplementary work (Word and Excel) of Marsac et al. (2017)* is explained one way to do it for Humic acids, for the fluvic part should be the same procedure but remember that fluvic are usually mobile.


https://www.sciencedirect.com/science/article/pii/S0883292716302311 (https://www.sciencedirect.com/science/article/pii/S0883292716302311)


*Marsac, Rémi, Nidhu L. Banik, Johannes Lützenkirchen, Charlotte Catrouillet, Christian M. Marquardt, and Karen H. Johannesson. 2017. 'Modeling metal ion-humic substances complexation in highly saline conditions', Applied Geochemistry, 79: 52-64.