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Through example 10.

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21 also updated.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7118 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst 2012-11-27 22:16:29 +00:00
parent a062c70704
commit 2f81f71ce0
11 changed files with 37 additions and 34 deletions
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5
ex10
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@ -57,7 +57,8 @@ SELECTED_OUTPUT
-reset false -reset false
-reaction true -reaction true
USER_PUNCH USER_PUNCH
-head lg_SigmaPi X_Arag X_Stront X_Ca_aq X_Sr_aq mol_Misc1 mol_Misc2 mol_Arag mol_Stront -head lg_SigmaPi X_Arag X_Stront X_Ca_aq X_Sr_aq mol_Misc1 mol_Misc2 \
mol_Arag mol_Stront
-start -start
10 sum = (S_S("Strontianite") + S_S("Aragonite")) 10 sum = (S_S("Strontianite") + S_S("Aragonite"))
20 if sum = 0 THEN GOTO 60 20 if sum = 0 THEN GOTO 60
@ -90,7 +91,7 @@ USER_PUNCH
USER_GRAPH Example 10 USER_GRAPH Example 10
-headings x_Aragonite x_Srontianite -headings x_Aragonite x_Srontianite
-chart_title "Aragonite-Strontianite Solid Solution" -chart_title "Aragonite-Strontianite Solid Solution"
-axis_titles "Log(SrCO3 ADDED, IN MOLES)" "Log(MOLE FRACTION OF COMPONENT)" -axis_titles "Log(SrCO3 added, in moles)" "Log(Mole fraction of component)"
-axis_scale x_axis -5 1 1 1 -axis_scale x_axis -5 1 1 1
-axis_scale y_axis -5 0.1 1 1 -axis_scale y_axis -5 0.1 1 1
-connect_simulations true -connect_simulations true

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ex11
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@ -1,4 +1,4 @@
TITLE Example 11.--Transport and ion exchange. TITLE Example 11.--Transport and cation exchange.
SOLUTION 0 CaCl2 SOLUTION 0 CaCl2
units mmol/kgw units mmol/kgw
temp 25.0 temp 25.0

2
ex2
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@ -17,7 +17,7 @@ USER_GRAPH 1 Example 2
-chart_title "Gypsum-Anhydrite Stability" -chart_title "Gypsum-Anhydrite Stability"
-axis_scale x_axis 25 75 5 0 -axis_scale x_axis 25 75 5 0
-axis_scale y_axis auto 0.05 0.1 -axis_scale y_axis auto 0.05 0.1
-axis_titles "TEMPERATURE, IN DEGREES CELSIUS" "SATURATION INDEX" -axis_titles "Temperature, in degrees celsius" "Saturation index"
-initial_solutions false -initial_solutions false
-start -start
10 graph_x TC 10 graph_x TC

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ex21
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@ -1,4 +1,4 @@
TITLE Diffusion through Opalinus Clay in a radial diffusion cell, Appelo, Van Loon and Wersin, 2010, GCA 74, 1201 TITLE Diffusion through Opalinus Clay in a radial diffusion cell, Appelo and others, 2010, GCA 74, 1201
SOLUTION_MASTER_SPECIES SOLUTION_MASTER_SPECIES
# element species alk gfw_formula element_gfw # element species alk gfw_formula element_gfw
Hto Hto 0.0 20 20 Hto Hto 0.0 20 20

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ex2b
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@ -8,12 +8,13 @@ REACTION_TEMPERATURE
30 90 in 10 30 90 in 10
USER_GRAPH 1 Example 2B, (P, T)-dependent solubilities of Gypsum and Anhydrite USER_GRAPH 1 Example 2B, (P, T)-dependent solubilities of Gypsum and Anhydrite
-plot_tsv_file ex2b.tsv -plot_tsv_file ex2b.tsv
-axis_titles "TEMPERATURE, IN DEGREES CELSIUS" "SOLUBILITY, IN MOLES PER KG WATER" -axis_titles "Temperature, in degrees celsius" "Solubility, in moles per \
kilogram water"
-axis_scale x_axis 30 170 -axis_scale x_axis 30 170
-axis_scale y_axis 1e-3 0.05 auto auto log -axis_scale y_axis 1e-3 0.05 auto auto log
10 plot_xy tc, tot("Ca"), color = Red, symbol = None 10 plot_xy tc, tot("Ca"), color = Red, symbol = None
-end -end
END END # 1st simulation
USE solution 1 USE solution 1
USE equilibrium_phases 1 USE equilibrium_phases 1
@ -31,7 +32,7 @@ REACTION_PRESSURE 3
987 987
USER_GRAPH USER_GRAPH
20 plot_xy tc, tot("Ca"), color = Red, symbol = None 20 plot_xy tc, tot("Ca"), color = Red, symbol = None
END END # 2nd simulation
USE solution 1 USE solution 1
EQUILIBRIUM_PHASES 4 EQUILIBRIUM_PHASES 4

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ex4
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@ -1,4 +1,4 @@
TITLE Example 4a.--Rain water evaporation TITLE Example 4a.--Rainwater evaporation
SOLUTION 1 Precipitation from Central Oklahoma SOLUTION 1 Precipitation from Central Oklahoma
units mg/L units mg/L
pH 4.5 # estimated pH 4.5 # estimated

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ex5
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@ -20,7 +20,8 @@ SELECTED_OUTPUT
USER_GRAPH Example 5 USER_GRAPH Example 5
-headings Pyrite Goethite Calcite CO2(g) Gypsum SI_Gypsum -headings Pyrite Goethite Calcite CO2(g) Gypsum SI_Gypsum
-chart_title "Pyrite Oxidation" -chart_title "Pyrite Oxidation"
-axis_titles "O2 ADDED, IN MILLIMOLES" "MILLIMOLES DISSOLVED" "SATURATION INDEX" -axis_titles "O2 added, in millimoles" "Millimoles dissolved" \
"Saturation index"
10 x = RXN * 1e3 10 x = RXN * 1e3
20 PLOT_XY x, 1e3 * (10 - EQUI("Pyrite")), symbol = Plus 20 PLOT_XY x, 1e3 * (10 - EQUI("Pyrite")), symbol = Plus
30 PLOT_XY x, 1e3 * (10 - EQUI("Goethite")), symbol = Plus 30 PLOT_XY x, 1e3 * (10 - EQUI("Goethite")), symbol = Plus

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ex6
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@ -1,4 +1,4 @@
TITLE Example 6A.--React to phase boundaries. TITLE Simulation 6A.--React to phase boundaries.
SOLUTION 1 PURE WATER SOLUTION 1 PURE WATER
pH 7.0 charge pH 7.0 charge
temp 25.0 temp 25.0
@ -25,7 +25,7 @@ SELECTED_OUTPUT
-si Gibbsite Kaolinite K-mica K-feldspar -si Gibbsite Kaolinite K-mica K-feldspar
-equilibrium Gibbsite Kaolinite K-mica K-feldspar -equilibrium Gibbsite Kaolinite K-mica K-feldspar
END END
TITLE Example 6A1.--Find amount of K-feldspar dissolved to TITLE Simulation 6A1.--Find amount of K-feldspar dissolved to
reach gibbsite saturation. reach gibbsite saturation.
USE solution 1 USE solution 1
EQUILIBRIUM_PHASES 1 EQUILIBRIUM_PHASES 1
@ -33,7 +33,7 @@ EQUILIBRIUM_PHASES 1
Kaolinite 0.0 0.0 Kaolinite 0.0 0.0
K-mica 0.0 0.0 K-mica 0.0 0.0
K-feldspar 0.0 0.0 K-feldspar 0.0 0.0
USER_GRAPH 1 Example 6 USER_GRAPH 1 Simulation 6
-headings 6A--Intersections -headings 6A--Intersections
-chart_title "K-Feldspar Reaction Path" -chart_title "K-Feldspar Reaction Path"
-axis_titles "Log[H4SiO4]" "Log([K+] / [H+])" -axis_titles "Log[H4SiO4]" "Log([K+] / [H+])"
@ -42,7 +42,7 @@ USER_GRAPH 1 Example 6
10 PLOT_XY LA("H4SiO4"),(LA("K+")-LA("H+")), color = Red, line_w = 0, \ 10 PLOT_XY LA("H4SiO4"),(LA("K+")-LA("H+")), color = Red, line_w = 0, \
symbol = Circle, symbol_size = 10 symbol = Circle, symbol_size = 10
END END
TITLE Example 6A2.--Find amount of K-feldspar dissolved to TITLE Simulation 6A2.--Find amount of K-feldspar dissolved to
reach kaolinite saturation. reach kaolinite saturation.
USE solution 1 USE solution 1
EQUILIBRIUM_PHASES 1 EQUILIBRIUM_PHASES 1
@ -51,7 +51,7 @@ EQUILIBRIUM_PHASES 1
K-mica 0.0 0.0 K-mica 0.0 0.0
K-feldspar 0.0 0.0 K-feldspar 0.0 0.0
END END
TITLE Example 6A3.--Find amount of K-feldspar dissolved to TITLE Simulation 6A3.--Find amount of K-feldspar dissolved to
reach K-mica saturation. reach K-mica saturation.
USE solution 1 USE solution 1
EQUILIBRIUM_PHASES 1 EQUILIBRIUM_PHASES 1
@ -60,7 +60,7 @@ EQUILIBRIUM_PHASES 1
K-mica 0.0 KAlSi3O8 10.0 K-mica 0.0 KAlSi3O8 10.0
K-feldspar 0.0 0.0 K-feldspar 0.0 0.0
END END
TITLE Example 6A4.--Find amount of K-feldspar dissolved to TITLE Simulation 6A4.--Find amount of K-feldspar dissolved to
reach K-feldspar saturation. reach K-feldspar saturation.
USE solution 1 USE solution 1
EQUILIBRIUM_PHASES 1 EQUILIBRIUM_PHASES 1
@ -69,21 +69,21 @@ EQUILIBRIUM_PHASES 1
K-mica 0.0 0.0 K-mica 0.0 0.0
K-feldspar 0.0 KAlSi3O8 10.0 K-feldspar 0.0 KAlSi3O8 10.0
END END
TITLE Example 6A5.--Find point with kaolinite present, TITLE Simulation 6A5.--Find point with kaolinite present,
but no gibbsite. but no gibbsite.
USE solution 1 USE solution 1
EQUILIBRIUM_PHASES 1 EQUILIBRIUM_PHASES 1
Gibbsite 0.0 KAlSi3O8 10.0 Gibbsite 0.0 KAlSi3O8 10.0
Kaolinite 0.0 1.0 Kaolinite 0.0 1.0
END END
TITLE Example 6A6.--Find point with K-mica present, TITLE Simulation 6A6.--Find point with K-mica present,
but no kaolinite but no kaolinite
USE solution 1 USE solution 1
EQUILIBRIUM_PHASES 1 EQUILIBRIUM_PHASES 1
Kaolinite 0.0 KAlSi3O8 10.0 Kaolinite 0.0 KAlSi3O8 10.0
K-mica 0.0 1.0 K-mica 0.0 1.0
END END
TITLE Example 6B.--Path between phase boundaries. TITLE Simulation 6B.--Path between phase boundaries.
USE solution 1 USE solution 1
EQUILIBRIUM_PHASES 1 EQUILIBRIUM_PHASES 1
Kaolinite 0.0 0.0 Kaolinite 0.0 0.0
@ -99,7 +99,7 @@ USER_GRAPH
10 PLOT_XY LA("H4SiO4"),(LA("K+")-LA("H+")), color = Blue, line_w = 0, \ 10 PLOT_XY LA("H4SiO4"),(LA("K+")-LA("H+")), color = Blue, line_w = 0, \
symbol = XCross, symbol_size = 7 symbol = XCross, symbol_size = 7
END END
TITLE Example 6C.--kinetic calculation TITLE Simulation 6C.--kinetic calculation
SOLUTION 1 SOLUTION 1
-units mol/kgw -units mol/kgw
Al 1.e-13 Al 1.e-13
@ -168,11 +168,11 @@ USER_PRINT
"E: Kaolinite -> K-mica ", "F: K-mica -> K-feldspar" "E: Kaolinite -> K-mica ", "F: K-mica -> K-feldspar"
20 PRINT \ 20 PRINT \
" Transition Time K-feldspar LA(K/H) LA(H4SiO4)" " Transition Time K-feldspar LA(K/H) LA(H4SiO4)"
30 PRINT " reacted" 30 PRINT " transfer"
40 PRINT " (moles)" 40 PRINT " (umoles)"
50 FOR i = 2 TO 7 50 FOR i = 2 TO 7
60 READ s$ 60 READ s$
70 IF EXISTS(i) THEN PRINT s$, GET(i,1), GET(1) - GET(i), GET(i,2), GET(i,3) 70 IF EXISTS(i) THEN PRINT s$, GET(i,1), (GET(1) - GET(i))*1e6, GET(i,2), GET(i,3)
80 NEXT i 80 NEXT i
SELECTED_OUTPUT SELECTED_OUTPUT
-file ex6C.sel -file ex6C.sel

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ex7
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@ -46,9 +46,9 @@ REACTION 1
1. 2. 3. 4. 8. 16. 32 64. 125. 250. 500. 1000. mmol 1. 2. 3. 4. 8. 16. 32 64. 125. 250. 500. 1000. mmol
USER_GRAPH 1 Example 7 USER_GRAPH 1 Example 7
-headings Fixed_Pressure: CH4 CO2 N2 H2O #Volume -headings Fixed_Pressure: CH4 CO2 N2 H2O #Volume
-chart_title "Gas Composition as a Result of Organic Decomposition" -chart_title "Gas Composition"
-axis_titles "ORGANIC MATTER REACTED, IN MILLIMOLES" \ -axis_titles "Organic matter reacted, in millimoles" \
"Log(PARTIAL PRESSURE, IN ATMOSPHERES)" "VOLUME, IN LITERS" "Log(Partial pressure, in atmospheres)" "Volume, in liters"
-axis_scale x_axis 1 1e3 auto auto log -axis_scale x_axis 1 1e3 auto auto log
-axis_scale y_axis -5.0 1.0 1 1 -axis_scale y_axis -5.0 1.0 1 1
-connect_simulations false -connect_simulations false
@ -65,9 +65,9 @@ USER_GRAPH 1 Example 7
USER_GRAPH 2 Example 7 USER_GRAPH 2 Example 7
-headings Fixed_P:...Pressure Fixed_P:...Volume -headings Fixed_P:...Pressure Fixed_P:...Volume
-chart_title \ -chart_title \
"Total Gas Pressure and Volume as a Result of Organic Decomposition" "Total Gas Pressure and Volume"
-axis_titles "ORGANIC MATTER REACTED, IN MILLIMOLES" \ -axis_titles "Organic matter reacted, in millimoles" \
"Log(PRESSURE, IN ATMOSPHERES)" "VOLUME, IN LITERS" "Log(Pressure, in atmospheres)" "Volume, in liters"
-axis_scale x_axis 1 1e3 auto auto log -axis_scale x_axis 1 1e3 auto auto log
-axis_scale y_axis -5.0 1.0 1 1 -axis_scale y_axis -5.0 1.0 1 1
-axis_scale y2_axis 1e-3 1e5 auto auto log -axis_scale y2_axis 1e-3 1e5 auto auto log

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ex8
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@ -70,9 +70,9 @@ SELECTED_OUTPUT
USER_PUNCH USER_PUNCH
10 10
USER_GRAPH 1 Example 8 USER_GRAPH 1 Example 8
-headings pH Zn_solute Zn_weak_sites Zn_strong_sites Charge_Balance -headings pH Zn_solute Zn_weak_sites Zn_strong_sites Charge_balance
-chart_title "Total Zn = 1e-7 molal" -chart_title "Total Zn = 1e-7 molal"
-axis_titles pH "MOLES PER KILOGRAM WATER" "CHARGE BALANCE, IN MILLIEQUIVALENTS" -axis_titles pH "Moles per kilogram water" "Charge balance, in milliequivalents"
-axis_scale x_axis 5.0 8.0 1 0.25 -axis_scale x_axis 5.0 8.0 1 0.25
-axis_scale y_axis 1e-11 1e-6 1 1 log -axis_scale y_axis 1e-11 1e-6 1 1 log
-axis_scale sy_axis -0.15 0 0.03 -axis_scale sy_axis -0.15 0 0.03
@ -90,8 +90,8 @@ END
# Zn = 1e-4 # Zn = 1e-4
USER_GRAPH 2 Example 8 USER_GRAPH 2 Example 8
-chart_title "Total Zn = 1e-4 molal" -chart_title "Total Zn = 1e-4 molal"
-headings pH Zn_solute Zn_weak_sites Zn_strong_sites Charge_Balance -headings pH Zn_solute Zn_weak_sites Zn_strong_sites Charge_balance
-axis_titles pH "MOLES PER KILOGRAM WATER" "CHARGE BALANCE, IN MILLIEQUIVALENTS" -axis_titles pH "Moles per kilogram water" "Charge balance, in milliequivalents"
-axis_scale x_axis 5.0 8.0 1 0.25 -axis_scale x_axis 5.0 8.0 1 0.25
-axis_scale y_axis 1e-8 1e-3 1 1 log -axis_scale y_axis 1e-8 1e-3 1 1 log
-axis_scale sy_axis -0.15 0 0.03 -axis_scale sy_axis -0.15 0 0.03

2
ex9
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@ -129,7 +129,7 @@ USER_PUNCH
USER_GRAPH Example 9 USER_GRAPH Example 9
-headings _time_ Fe(2) Fe(3) pH -headings _time_ Fe(2) Fe(3) pH
-chart_title "Oxidation of Ferrous Iron" -chart_title "Oxidation of Ferrous Iron"
-axis_titles "TIME, IN DAYS" "MICROMOLE PER KILOGRAM WATER" "pH" -axis_titles "Time, in days" "Micromole per kilogram water" "pH"
-axis_scale secondary_y_axis 4.0 7.0 1.0 0.5 -axis_scale secondary_y_axis 4.0 7.0 1.0 0.5
-start -start
10 GRAPH_X TOTAL_TIME / 3600 / 24 10 GRAPH_X TOTAL_TIME / 3600 / 24