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3d759f6997
1777f2bc Merge branch 'mix_error' of github.com:dlparkhurst/phreeqc3-1 into mix_error da8a610a Fixed examples to have fewer warnings. Fixed headers of some database files. Changed some output from warnings to comments. git-subtree-dir: phreeqc3-examples git-subtree-split: 1777f2bc99bd9b655e838908e0fdfb81bfdd1e3f
160 lines
4.3 KiB
Plaintext
160 lines
4.3 KiB
Plaintext
#must use DATABASE iso.dat
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TITLE Example 20B.--Isotope evolution.
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PRINT
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-censor_species 1e-006
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KNOBS
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-diagonal_scale
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-step 10
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-pe 5
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#
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# Open system calculation
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#
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SOLID_SOLUTION 1 With [14C]
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Calcite
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-comp Calcite 0
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-comp CaCO2[18O](s) 0
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-comp CaCO[18O]2(s) 0
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-comp CaC[18O]3(s) 0
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-comp Ca[13C]O3(s) 0
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-comp Ca[13C]O2[18O](s) 0
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-comp Ca[13C]O[18O]2(s) 0
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-comp Ca[13C][18O]3(s) 0
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-comp Ca[14C]O3(s) 0
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-comp Ca[14C]O2[18O](s) 0
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-comp Ca[14C]O[18O]2(s) 0
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-comp Ca[14C][18O]3(s) 0
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END
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REACTION 1
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Calcite 9.8283e-001
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Ca[13C]O3(s) 1.1011e-002
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CaCO2[18O](s) 6.0825e-003
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Ca[13C]O2[18O](s) 6.8147e-005
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CaCO[18O]2(s) 1.2548e-005
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Ca[13C]O[18O]2(s) 1.4058e-007
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CaC[18O]3(s) 8.6284e-009
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Ca[13C][18O]3(s) 9.6671e-011
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0.0005 mole
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END
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USER_PRINT
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10 PRINT "Calcite added: ", GET(0) * RXN
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USER_GRAPH 1 Example 20
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-headings Open--Dissolved Open--Calcite
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-chart_title "Oxygen-18"
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-axis_titles "Marine calcite reacted, in moles" "Permil"
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-axis_scale x_axis 0 0.05 a a
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-axis_scale y_axis -10 30 a a
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-start
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10 PUT(GET(0) + 1, 0)
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20 PLOT_XY RXN*GET(0),ISO("R(18O)"), color=Red, line_w=2, symbol=None
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30 PLOT_XY RXN*GET(0),ISO("R(18O)_Calcite"), color=Green, line_w=2, symbol=None
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-end
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END
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USER_GRAPH 2 Example 20
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-headings Open--Dissolved Open-Calcite
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-chart_title "Carbon-13"
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-axis_titles "Marine calcite reacted, in moles" "Permil"
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-axis_scale x_axis 0 0.05 a a
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-axis_scale y_axis -25 5.0 a a
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-plot_tsv ex20-c13.tsv
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-start
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10 PLOT_XY RXN*GET(0),ISO("R(13C)"), color=Red, line_w=2, symbol=None
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20 PLOT_XY RXN*GET(0),ISO("R(13C)_Calcite"), color=Green, line_w=2, symbol=None
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-end
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END
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USER_GRAPH 3 Example 20
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-headings Open--Dissolved Open--Calcite
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-chart_title "Carbon-14"
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-axis_titles "Marine calcite reacted, in moles" "Percent modern carbon"
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-axis_scale x_axis 0 0.05 a a
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-axis_scale y_axis 0 100 a a
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-plot_tsv ex20-c14.tsv
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-start
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10 PLOT_XY RXN*GET(0),ISO("R(14C)"), color=Red, line_w=2, symbol=None
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20 PLOT_XY RXN*GET(0),ISO("R(14C)_Calcite"), color=Green, line_w=2, symbol=None
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-end
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END
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SOLUTION 1
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pH 5 charge
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pe 10
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C 2 CO2(g) -1.0
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[13C] -25 # permil
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[14C] 100 # pmc
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[18O] -5 # permil
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SELECTED_OUTPUT
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-reset false
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-file ex20_open
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USER_PUNCH
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-start
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10 FOR i = 1 to 100
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20 PUNCH EOL$ + "USE solution 1"
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30 PUNCH EOL$ + "USE solid_solution 1"
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40 PUNCH EOL$ + "USE reaction 1"
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50 PUNCH EOL$ + "SAVE solution 1"
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60 PUNCH EOL$ + "END"
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70 NEXT i
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-end
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END
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PRINT
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-selected_output false
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-warnings 0
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END
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INCLUDE$ ex20_open
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END
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#
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# Closed system calculation
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#
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USER_GRAPH 1 Oxygen-18
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-headings Closed--Dissolved Closed--Calcite
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-start
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10 PUT(GET(1) + 1, 1)
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20 PLOT_XY RXN*GET(1),ISO("R(18O)"), color=Blue, line_w=0, symbol=Circle
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30 PLOT_XY RXN*GET(1),ISO("R(18O)_Calcite"), color=Black, line_w=0, symbol=Circle
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-end
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END
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USER_GRAPH 2 Carbon-13
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-headings Closed--Dissolved Closed--Calcite
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-start
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10 PLOT_XY RXN*GET(1),ISO("R(13C)"), color=Blue, line_w=2, symbol=None
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20 PLOT_XY RXN*GET(1),ISO("R(13C)_Calcite"), color=Black, line_w=2, symbol=None
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-end
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END
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USER_GRAPH 3 Carbon-14
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-headings Closed--Dissolved Closed--Calcite
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-start
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10 PLOT_XY RXN*GET(1),ISO("R(14C)"), color=Blue, line_w=2, symbol=None
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20 PLOT_XY RXN*GET(1),ISO("R(14C)_Calcite"), color=Black, line_w=2, symbol=None
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-end
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END
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USER_PRINT
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10 PRINT "Calcite added: ", GET(1), GET(1)*0.0005, RXN
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SOLUTION 1
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pH 5 charge
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pe 10
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C 2 CO2(g) -1.0
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[13C] -25 # permil
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[14C] 100 # pmc
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[18O] -5 # permil
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END
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INCREMENTAL_REACTIONS true
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# Alternative to redefinition of REACTION 1
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#REACTION_MODIFY 1
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# -steps
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# 0.05
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# -equal_increments 1
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# -count_steps 100
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REACTION 1
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Calcite 9.8283e-001
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Ca[13C]O3(s) 1.1011e-002
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CaCO2[18O](s) 6.0825e-003
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Ca[13C]O2[18O](s) 6.8147e-005
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CaCO[18O]2(s) 1.2548e-005
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Ca[13C]O[18O]2(s) 1.4058e-007
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CaC[18O]3(s) 8.6284e-009
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Ca[13C][18O]3(s) 9.6671e-011
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0.05 mole in 100 steps
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RUN_CELLS
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-cells 1
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END
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