Conceptual Models > Database selection and modification

Is there anything wrong with my definition?

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Xavier.Qiu:
For example, I want to definite Ca(UO2(CO3)3)--, and I add these codes in the llnl database, but when I run the database edited with my pqi document, the software gives warning :WARNING: Did not find species, Ca(UO2(CO3)3)-2.


--- Code: ---1.0000 Ca++ + 1.0000 UO2++ + 3.0000 CO3--  =  Ca(UO2(CO3)3)-- 
        log_k           +27.002
-delta_H -47.000 kJ/mol
        -analytic 1.87671E+001 0e+000 2.45512E+003 0e+000 0e+000
--- End code ---

Is there any thing missing in my code? Do I forget add the llnl_gamma? But I don't know what llnl_gamma means, can anyone kind can help me check the problem?

Thank you very much!

dlparkhurst:
Looks OK to me without seeing the rest of your database or input file.

This should work as an input file:


--- Code: ---SOLUTION_SPECIES
1.0000 Ca+2 + 1.0000 UO2+2 + 3.0000 CO3-2  =  Ca(UO2(CO3)3)--
        log_k           +27.002
  -delta_H -47.000 kJ/mol
        -analytic 1.87671E+001 0e+000 2.45512E+003 0e+000 0e+000
END
SOLUTION 1
Ca 1
U  1
C  1
USER_PRINT
10 PRINT "CaUO2(CO3)3-2, mol/kgw: " MOL("Ca(UO2(CO3)3)-2")
END

--- End code ---

Xavier.Qiu:
Thank you very much, if I want to definite a solid specie, likes UO2.25(s), is it also entering the corresponding code under the keyword SOLUTION_SPECIES，I did it but it didn't work, can you tell me where is wrong, thank you again!

--- Code: ---UO2.25(s)
UO2.25 = +1.000U+4      -4.500H+       -0.500e-       +2.250H2O     
      log_k       -1.00             
      delta_h     -106.318  #
#
      -analytic -19.62611E+0   00.00000E+0    55.53376E+2    00.00000E+0    00.00000E+0
--- End code ---

dlparkhurst:
Minerals and gases are defined with the PHASES data block. Note that the reaction and log K are written for dissociation reactions (opposite of  Solution_master_species.

Xavier.Qiu:
Hello, Mr.David!

I try to definite some data after modified about the element Tc, like this

--- Code: ---SOLUTION_MASTER_SPECIES
    Tc            TcO+2            0     TcO+2           98
    Tc(3)         Tc+3             0     Tc             
    Tc(4)         TcO+2            0     TcO+2   
--- End code ---

But the output pqo file still has error

--- Code: ---ERROR: Elements in species have not been tabulated, Tc+3.
ERROR: Reaction for species has not been defined, Tc+3.
ERROR: Elements in species have not been tabulated, TcO+2.
ERROR: Reaction for species has not been defined, TcO+2.
ERROR: Calculations terminating due to input errors.
--- End code ---

I think this is because I don't definite Tc+3 and TcO+2 in the keyword SOLUTION_SPECIES, is that so?

But I don't have the correspondant data of Tc+3 and TcO+2, is there any way to solve this problem?

Thank you very much!

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