Available information:

- FLUXY v2.01: Complete code for the calculation of steady-state metal fluxes at interfaces, in complexing solutions containing simple ligands, fulvics, particulate/aggregate complexants or their mixtures. It incorporates the calculation of the equilibrium concentrations of free cations and ligands, required as input parameters. A database for metal complexes, cations and ligands, with thermodynamic constants, chemical rate constants, diffusion coefficients, and other parameters required for flux computation of metals at interfaces is included. A Fluxy user manual is available.

- FLUXY v 3.11 : Complete version equivalent to the version 2.01. As the version 2.01, it includes two modes of calculation: FLUXY-RS and FLUXY-RLA. FLUXY-RS is the same as in v. 2.01. FLUXY-RLA is based on the same concepts as in v. 2.01, but the reaction layer thickness is computed from an equation more generally applicable as in v. 2.01, as explained in the "Addendum to the FLUXY user manual, for version 3.11". This version is recommended.

- MHEDYN (Multiligand Heterogeneous Dynamics): This code enables to compute metal fluxes at consuming interfaces in multiligand solution. In addition to the data also provided by FLUXY v2.01 or v3.11, it enables to compute transcient and steady-state fluxes as well as concentration profiles at the interface. It can also be used without excess of ligand. It may be more computer-time consuming than FLUXY. Please, read the document "Getting_Started.pdf" before downloading MHEDYN: it will help you step by step in the installation procedure. The user guide of MHEDYN is available on this link.

 

Related publications:

 

• J. Buffle, Z. Zhang, K. Startchev. Metal flux and dynamic speciation. Part I: Critical evaluation and compilation of physico-chemical parameters for complexes with simple ligands and fulvic/humic substances. Env. Sci. Technol. (2007) 41, 7609

and supplementary information.

• Z. Zhang, J. Buffle, D. Alemani. Metal flux and dynamic speciation. Part II: Critical evaluation and compilation of physico-chemical parameters for complexes with particles and aggregates. Env. Sci. Technol. (2007) 41, 7621

and supplementary information.

 

• J. Buffle, K. Starchev, J. Galceran, Computing steady-state metal flux at microorganism and bioanalogical sensor interfaces in multiligand systems. A reaction layer approximation and its comparison with the rigorous solution, Phys.Chem.Chem.Phys (2007), 9, 2844-2855

and supplementary information.

 

• Z. Zhang, J. Buffle, K. Startchev. D. Alemani, FLUXY: a simple code for computing steady-state metal fluxes at consuming (bio)interfaces in natural waters, Env. Chem. (2008) 5, 204-217
  

and supplementary information

 

• D. Alemani, J. Buffle, Z. Zhang, J. Galceran, B. Chopard, Metal flux and dynamic speciation at (bio)interfaces). Part III. MHEDYN, a general code for metal flux computation; application to simple and fulvic complexants.Env. Sci. Tech. (2008) 42 2021-2027
  

and supplementary information

• D. Alemani, J. Buffle, Z. Zhang, J. Galceran, B. Chopard, Metal flux and dynamic speciation at (bio)interfaces). Part IV. MHEDYN, a general code for metal flux computation; application to particulate complexants and their mixturse with the other natural ligands, Env. Sci. Tech. (2008) 42, 2028-2033
  

and supplementary information

• Z. Zhang, J. Buffle, Metal flux and dynamic speciation at (bio)interfaces. Part V: The roles of simple, fulvic and aggregate complexes on Pb flux in freshwater ligand mixtures, computed at planar consuming interfaces, Geochim. Cosmochim. Acta (2009) in press
  

 

• Z. Zhang, J. Buffle, Metal flux and dynamic speciation at (bio)interfaces. Part VI: The roles of simple, fulvic and aggregate complexes on computed metal flux in freshwater ligand mixtures; comparison of Pb, Zn and Ni at planar and microspherical interfaces
  Geochim. Cosmochim. Acta (2009) in press