Metal Flux and Dynamic Speciation at (Bio)Interfaces. Part IV: MHEDYN, a General Code for Metal Flux Computation; Application to Particulate Complexants and Their Mixtures with the Other Natural Ligands

Metal flux at consuming interfaces (e.g., sensors or microorganisms) is simulated in environmental multiligand systems using a new numerical code, MHEDYN (Multispecies HEterogeneous DYNamics), based on the lattice Boltzmann method. The attention is focused on the computation of the maximum flux (i.e., the flux controlled by diffusion−reaction in solution) of Cu(II). Part III described flux computation in the presence of simple ligands and fulvic/humic substances. This paper (Part IV) discusses the case of metal complexes formed with aggregates including a broad range of sizes and diffusion coefficients and their mixture with simple and fulvic ligands under typical natural water conditions. This paper describes the dynamic contribution of the various size classes of aggregate Cu(II) complexes for the first time. In two typical waters containing mixtures of ligands, the contribution of aggregates is found to be small, whereas that of fulvics may play a major role, even under pH conditions where the lability of their Cu(II) complexes is low. These results point out the great usefulness of MHEDYN for dynamic speciation in very complex mixtures. In all cases, MHEDYN enables us to compute the concentration profile of each complex and its time evolution, as well as the steady-state flux and the corresponding contribution of each complex to the flux. Thus, MHEDYN should be very useful for comparing theoretical predictions with experimental measurements of metal bioavailability or of dynamic sensor response in a complete aquatic medium.