> I am an engineer (in a french company) and I am looking for a numerical code able to solve reactive (species diffusion + chemical reactions) Fluid Mechanics equations (integrated over a representative volume) in the case of a porous medium (carbon fiber or something like that) which undergoes a gaseous chemical treatment at low pressure. We do not have any 2-phase transport models, where both the liquid and the gas phase are mobile. However, PHREEQC is a 1D reactive transport model that may useful (https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc or http://water.usgs.gov/software). PHREEQC can model reactions in either a well mixed reactor, or in 1D transport with a mobile water phase (essentially a series of well mixed reactors). It is possible to model gas/water reactions as either fixed partial pressures or a fixed-volume or fixed-pressure gas phase in equilibrium with the water; however, the gas phase is not mobile, but remains in contact with a specified cell. It is also possible to add the gaseous reactants as a specified reaction, where a specified amount of reactant is added to the reactor. Kinetic reactions are also possible, where the rate of addition (or consumption) of the reactant(s) is specified. > Do you know if that kind of code exist? And can softwares like USGS MODFLOW (or another USGS's software) be used (after a few modifications) to solve that kind of problem? Modflow has no transport capabilities. There is a code MT3D, based on Modflow, that calculates solute transport, but only has very simple reaction capabilities. A 3D reactive transport code based on PHREEQC is available in beta test (version 0.3 should be available shortly, https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phast), but again the gas phase is subject to the same limitations as PHREEQC, where the gas phase is not mobile. David David Parkhurst (dlpark@xxxxxxxx) U.S. Geological Survey Box 25046, MS 413 Denver Federal Center Denver, CO 80225
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