Re: Phreeqci

[Salvador Jordana <sjordana@xxxxxxxxxxxx>]

Please, find atache the input file,
I am not able to perform a simulation longer than 6 hours.
Of course, if I decrease de rate, or increase the initial amount of PCE, or increase the -tolerance, the simulation goes a little farther.
I would like to perform a simulation long enoguth to simulate a decrease of the initial amount at less three or four orders of magnitude.
Thanks

At 07:43 28/11/01 -0700, you wrote:

>If you will attach your input file to an email, I will look at your
>problem. I can't really do anything to help you unless I see the file.
>
>David Parkhurst (dlpark@xxxxxxxx)
>U.S. Geological Survey
>Box 25046, MS 413
>Denver Federal Center
>Denver, CO 80225 

----------------------------------
Salvador JORDANA
ENVIROSQUANTISCI
Av. Univ. Autònoma,3
Parc Tecnològic del Vallès
08290 CERDANYOLA DEL VALLÈS
BARCELONA-SPAIN
T+34 935 824 410
F+34 935 824 412
mailto:sjordana@xxxxxxxxxxxx
http://www.quantisci.es
----------------------------------

DATABASE C:\USGS\PHREEQC\phreeqc.dat
TITLE PCE oxidation, 1st order kinetics
SOLUTION_MASTER_SPECIES
    X_di          X_diCl4          0     X_diCl4         164
    X_tt          X_ttO2           0     X_ttO2          44
SOLUTION_SPECIES
X_diCl4 = X_diCl4
    log_k     0.0
X_ttO2 = X_ttO2
    log_k     0.0
H2O + X_ttO2 =  X_ttO3-2 + 2H+
    log_k     -18.1
H2O + X_ttO2 =  HX_ttO3- + H+
    log_k     -7.8
H2O + X_ttO2 =  H2X_ttO3 
    log_k     -1.5
END
SOLUTION 1 #inicial
    temp      25
    pH        8.09
    pe        4
    redox     pe
    units     mol/kgw
    density   1
    Cl        0.001325
    Na        0.001325
    Ca        0.001325
    X_tt      0.001325
    X_di      5.0e-005
    -water    1 # kg
RATES
    pce
-start
10 REM cinètica de primer ordre, congruència d'unitats!
20 k1 = 4.5e-5
30 rf = k1*MOL("X_diCl4")
40 rate = rf
50 moles = rate*TIME
60 SAVE moles
-end
KINETICS 1
pce
    -formula  X_diCl4  -1 X_ttO2  2 Cl-  4
    -m        5e-005
    -m0       5e-005
    -tol      1e-009
-steps       1 2  20  100  1000  2000  7200  28800 43200 86400 172800 300000
-step_divide 1
-runge_kutta 3
#
#
#INCREMENTAL_REACTIONS true #this does not work, therefore I can ot go
#                            farther than 6 hours of simulation
#
SELECTED_OUTPUT
    -file                 pce.pun
    -reset                false
USER_PUNCH
-headings Segons  PCE(mol/l)  
10 PUNCH SIM_TIME TOT("X_di")  

END