webmaster Posted November 8, 2004 Share Posted November 8, 2004 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. Quote Link to comment Share on other sites More sharing options...
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