webmaster Posted December 26, 2004 Share Posted December 26, 2004 From: Paul Foellbach Subject: adding Atacamite to thermo-dataset I would like to add a new mineral (Atacamite) to the basis. The thermodynamic data are from thermo_com-dataset: Atacamite type= formula= Cu4Cl2(OH)6 mole vol.= 56.800 cc mole wt.= 427.1334 g 4 species in reaction -6.0000 H+ 2.0000 Cl- 4.0000 Cu++ 6.0000 H2O 16.4204 14.2836 11.9184 9.9085 8.0526 6.5741 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source: 87woo/gar * delG0f = -1341.800 kj/mol * delH0f = -1654.433 kj/mol * S0PrTr = 314.600 j/(mol*K) These data I copied and pasted it into the thermo-dataset of GWB3.0.1. I changed the number of minerals at the headline of minerals, original 624 and after adding 625 minerals. After adding to the thermo-dataset I like to use this script: Reading thermodynamic data from: C:ProgrammeGwb3.01Gtdatathermo.dat Read data for 646 aqueous species, 625 minerals, and 10 gases. show system Initial temperature is 200, final is 300 C Thermo dataset: C:ProgrammeGwb3.01Gtdatathermo.dat Options: Debye-Huckel, no-precip Basis is: H2O 1 kg solvent Atacamite (swapped for Cu+) free gram = 1e-9 O2(aq) total mmolal = 6.81 Na+ total molality = 1 Cl- total molality = 1 H+ pH = 4 SO4-- total molality = 1e-9 show reactants No reactants specified. go Solving for initial system. Loaded: 20 aqueous species, 3 minerals, 5 gases, 0 surface species, 6 elements, 5 oxides. React stop: set_basindex: lost basis species (1) -- Hit any key to quit React. Can anyone tell me what I did wrong in adding Atacamite to the thermo.dataset ? From: Craig Bethke Subject: Re: adding Atacamite to thermo-dataset The problem with this run is that the block of thermo data you inserted for Atacamite has no log K entries at 250Â°C or 300Â°C (i.e., the entries are â€œ500â€?), but your reaction path spans this temperature range. Quote Link to comment Share on other sites More sharing options...
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