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
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