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[OLD] Cu+ or Cu++ species

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From: Paul Foellbach

Subject: Cu+ or Cu++-species

I attempt to work with the database "thermo_com.R7beta" of Johnson (1998) for GWB. When I include Cu+ to my initial composition of components of the fluid, there appears the message "Cu+ isn't a basis species". In the basis there is only Cu++, so I tried to swap Cu+ for Cu++ in to the basis. Then there appears "Swap species Cu+ is already in the basis", at this point I can't follow anymore. For the "thermo.dat" of GWB 3.0.3 there is Cu+ in basis and I can't swap Cu++ for Cu+, so it's the same problem. Does anyone know how I can work with the Cu+-species or I can solve this problem ?

The script of GWB:

Initial temperature is 300, final is .01 C

Options: Debye-Huckel, flow-through

Basis is:

H2O .996993972 kg solvent

HCO3- total mol = .0024

O2(aq) total mol = -.00409385091

Ca++ total mol = .0190638148

Al+++ total mol = 2.51351966e-6

Mn++ total mol = .00047395402

H+ total mol = .00834655421

Cl- total mol = .580875652

Na+ total mol = .517296407

Mg++ total mol = 6.60314937e-6

Fe++ total mol = .00224268778

SO4-- total mol = .0040159751

K+ total mol = .0192577736

SiO2(aq) total mol = .00762498287

Zn++ total mol = .000993259417

Cu+ total mol = .000838616032

React> go

Solving for initial system.

-- Entry Cu+ is not a basis species or a decoupled redox species.

(Type "show basis" or "show couples" for more info.)

React> show basis

Basis species in thermo dataset:

H2O HCO3- Ra++

Ag+ HPO4-- Rb+

Al+++ He(aq) ReO4-

Am+++ Hf++++ Rh+++

Ar(aq) Hg++ Rn(aq)

Au+ Ho+++ RuO4--

B(OH)3(aq) I- SO4--

Ba++ In+++ SbO2-

Be++ K+ Sc+++

Bi+++ Kr(aq) SeO3--

Br- La+++ SiO2(aq)

Ca++ Li+ Sm+++

Cd++ Lu+++ Sn++

Ce+++ Mg++ Sr++

Cl- Mn++ Tb+++

Co++ MoO4-- TcO4-

CrO4-- NH3(aq) Th++++

Cs+ Na+ Ti(OH)4(aq)

Cu++ NbO3- Tl+

Dy+++ Nd+++ Tm+++

Er+++ Ne(aq) UO2++

Eu+++ Ni++ VO2+

F- Np++++ WO4--

Fe++ Pb++ Xe(aq)

Fr+ Pd++ Y+++

Ga+++ Pm+++ Yb+++

Gd+++ Pr+++ Zn++

H+ Pt++ ZrO++

H2AsO4- Pu++++ O2(aq)

React> swap Cu+ for Cu++

-- Swap species Cu+ is already in the basis

From: Tom Meuzelaar

Subject: RE: Cu+ or Cu++-species

For both datasets Cu+ and Cu++ form a redox couple. If you decouple them, you should be able to work with the two species independently.

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