I don't know exactly how you want to model this reaction. Below is an input file that takes pure water, equilibrates with arsenopyrite, and then adds a quantity of FeCl3 and re-equilibrates with arsenopyrite. I used llnl.dat because it had the arsenopyrite phase in the database; however, you can make the same calculation with wateq4f.dat if you define arsenopyrite in a PHASES data block in the input file. The calculation assumes redox equilibrium for iron. David SOLUTION 1 EQUILIBRIUM_PHASES 1 Arsenopyrite 0 10 END USE solution 1 USE equilibrium_phases 1 REACTION FeCl3 1.0 .001 moles END David Parkhurst (dlpark@xxxxxxxx) U.S. Geological Survey Box 25046, MS 413 Denver Federal Center Denver, CO 80225 "Ricardo Perobelli Borba" To: <dlpark@xxxxxxxx> <borba@xxxxxxxxx cc: In-Reply-To: <000a01c1b246$93528c40$2bc86a8f@xxxx> mp.br> Subject: arsenopyrite oxidation with Fe+3 modelling with PHREEQC 02/10/02 08:49 AM Please respond to "Ricardo Perobelli Borba" Dear Dr. David Parkhurst I want use the PHREEQC to forward modelling the oxidation of arsenopyrite by Fe+3, to simulate bacterial action in oxidation process, with this equation: FeAsS + 13 Fe+3 + 8H2O = 14Fe+2 + HSO4-2 + SO4-2 + 15H+, but I don´t know how introduce the Fe3+ in the WATEQ4Fdatabase file, without cause any trouble in the program calculations, to use it in the REACTION block, could you have some sugestion to solve this problem? Thanks in for your attention Ricardo Perobelli Borba Instituto de Geociências - Unicamp Brazil
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