[OLD] Adding Atacamite to thermo dataset

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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 250°C or 300°C (i.e., the entries are “500�), but your reaction path spans this temperature range.