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git-subtree-dir: phreeqc3-examples git-subtree-mainline: 8de0e98ed90bb2b639659c820168ab18c1062992 git-subtree-split: e977363da4c1ae1708ebddca38d5312b6813a337
214 lines
6.9 KiB
Plaintext
214 lines
6.9 KiB
Plaintext
TITLE Simulation 6A.--React to phase boundaries.
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SOLUTION 1 PURE WATER
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pH 7.0 charge
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temp 25.0
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PHASES
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Gibbsite
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Al(OH)3 + 3 H+ = Al+3 + 3 H2O
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log_k 8.049
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delta_h -22.792 kcal
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Kaolinite
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Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3
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log_k 5.708
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delta_h -35.306 kcal
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K-mica
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KAl3Si3O10(OH)2 + 10 H+ = 3 Al+3 + 3 H4SiO4 + K+
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log_k 12.970
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delta_h -59.377 kcal
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K-feldspar
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KAlSi3O8 + 4 H2O + 4 H+ = Al+3 + 3 H4SiO4 + K+
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log_k 0.875
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delta_h -12.467 kcal
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SELECTED_OUTPUT
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-file ex6A-B.sel
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-activities K+ H+ H4SiO4
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-si Gibbsite Kaolinite K-mica K-feldspar
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-equilibrium Gibbsite Kaolinite K-mica K-feldspar
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END
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TITLE Simulation 6A1.--Find amount of K-feldspar dissolved to
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reach gibbsite saturation.
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USE solution 1
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EQUILIBRIUM_PHASES 1
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Gibbsite 0.0 KAlSi3O8 10.0
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Kaolinite 0.0 0.0
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K-mica 0.0 0.0
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K-feldspar 0.0 0.0
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USER_GRAPH 1 Simulation 6
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-headings 6A--Intersections
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-chart_title "K-Feldspar Reaction Path"
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-axis_titles "Log[H4SiO4]" "Log([K+] / [H+])"
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-axis_scale x_axis -8.0 0.0 1 1
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-axis_scale y_axis -1.0 8.0 1 1
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10 PLOT_XY LA("H4SiO4"),(LA("K+")-LA("H+")), color = Red, line_w = 0, \
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symbol = Circle, symbol_size = 10
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END
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TITLE Simulation 6A2.--Find amount of K-feldspar dissolved to
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reach kaolinite saturation.
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USE solution 1
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EQUILIBRIUM_PHASES 1
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Gibbsite 0.0 0.0
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Kaolinite 0.0 KAlSi3O8 10.0
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K-mica 0.0 0.0
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K-feldspar 0.0 0.0
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END
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TITLE Simulation 6A3.--Find amount of K-feldspar dissolved to
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reach K-mica saturation.
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USE solution 1
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EQUILIBRIUM_PHASES 1
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Gibbsite 0.0 0.0
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Kaolinite 0.0 0.0
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K-mica 0.0 KAlSi3O8 10.0
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K-feldspar 0.0 0.0
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END
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TITLE Simulation 6A4.--Find amount of K-feldspar dissolved to
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reach K-feldspar saturation.
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USE solution 1
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EQUILIBRIUM_PHASES 1
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Gibbsite 0.0 0.0
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Kaolinite 0.0 0.0
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K-mica 0.0 0.0
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K-feldspar 0.0 KAlSi3O8 10.0
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END
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TITLE Simulation 6A5.--Find point with kaolinite present,
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but no gibbsite.
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USE solution 1
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EQUILIBRIUM_PHASES 1
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Gibbsite 0.0 KAlSi3O8 10.0
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Kaolinite 0.0 1.0
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END
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TITLE Simulation 6A6.--Find point with K-mica present,
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but no kaolinite
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USE solution 1
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EQUILIBRIUM_PHASES 1
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Kaolinite 0.0 KAlSi3O8 10.0
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K-mica 0.0 1.0
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END
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TITLE Simulation 6B.--Path between phase boundaries.
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USE solution 1
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EQUILIBRIUM_PHASES 1
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Kaolinite 0.0 0.0
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Gibbsite 0.0 0.0
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K-mica 0.0 0.0
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K-feldspar 0.0 0.0
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REACTION 1
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K-feldspar 1.0
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0.04 0.08 0.16 0.32 0.64 1.0 2.0 4.0
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8.0 16.0 32.0 64.0 100 200 umol
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USER_GRAPH
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-headings 6B--Increments
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10 PLOT_XY LA("H4SiO4"),(LA("K+")-LA("H+")), color = Blue, line_w = 0, \
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symbol = XCross, symbol_size = 7
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END
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TITLE Simulation 6C.--kinetic calculation
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SOLUTION 1
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-units mol/kgw
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Al 1.e-13
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K 1.e-13
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Si 3.e-13
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EQUILIBRIUM_PHASES 1
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Gibbsite 0.0 0.0
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Kaolinite 0.0 0.0
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K-mica 0.0 0.0
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KINETICS 1
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K-feldspar
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# k0 * A/V = 1e-16 mol/cm2/s * (10% fsp, 0.1mm cubes) 136/cm = 136.e-13 mol/dm3/s
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-parms 1.36e-11
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-m0 2.16
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-m 1.94
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-step_divide 1e-6
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-steps 1e2 1e3 1e4 1e5 1e6 1e7 1e8
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# -steps 1e2 1e3 1e4 1e5 63240.0 64950.0 1347610.0 1010300.0 45242800.0
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INCREMENTAL_REACTIONS true
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RATES
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K-feldspar
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-start
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10 REM store the initial amount of K-feldspar
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20 IF EXISTS(1) = 0 THEN PUT(M, 1)
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30 REM calculate moles of reaction
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40 SR_kfld = SR("K-feldspar")
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50 moles = PARM(1) * (M/M0)^0.67 * (1 - SR_kfld) * TIME
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60 REM The following is for printout of phase transitions
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80 REM Start Gibbsite
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90 if ABS(SI("Gibbsite")) > 1e-3 THEN GOTO 150
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100 i = 2
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110 GOSUB 1500
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150 REM Start Gibbsite -> Kaolinite
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160 if ABS(SI("Kaolinite")) > 1e-3 THEN GOTO 200
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170 i = 3
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180 GOSUB 1500
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200 REM End Gibbsite -> Kaolinite
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210 if ABS(SI("Kaolinite")) > 1e-3 OR EQUI("Gibbsite") > 0 THEN GOTO 250
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220 i = 4
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230 GOSUB 1500
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250 REM Start Kaolinite -> K-mica
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260 if ABS(SI("K-mica")) > 1e-3 THEN GOTO 300
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270 i = 5
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280 GOSUB 1500
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300 REM End Kaolinite -> K-mica
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310 if ABS(SI("K-mica")) > 1e-3 OR EQUI("Kaolinite") > 0 THEN GOTO 350
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320 i = 6
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330 GOSUB 1500
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350 REM Start K-mica -> K-feldspar
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360 if ABS(SI("K-feldspar")) > 1e-3 THEN GOTO 1000
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370 i = 7
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380 GOSUB 1500
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1000 SAVE moles
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1010 END
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1500 REM subroutine to store data
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1510 if GET(i) >= M THEN RETURN
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1520 PUT(M, i)
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1530 PUT(TOTAL_TIME, i, 1)
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1540 PUT(LA("K+")-LA("H+"), i, 2)
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1550 PUT(LA("H4SiO4"), i, 3)
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1560 RETURN
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-end
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USER_PRINT
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10 DATA "A: Gibbsite ", "B: Gibbsite -> Kaolinite ", \
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"C: Gibbsite -> Kaolinite ", "D: Kaolinite -> K-mica ", \
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"E: Kaolinite -> K-mica ", "F: K-mica -> K-feldspar"
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20 PRINT \
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" Transition Time K-feldspar LA(K/H) LA(H4SiO4)"
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30 PRINT " transfer"
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40 PRINT " (umoles)"
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50 FOR i = 2 TO 7
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60 READ s$
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70 IF EXISTS(i) THEN PRINT s$, GET(i,1), (GET(1) - GET(i))*1e6, GET(i,2), GET(i,3)
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80 NEXT i
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SELECTED_OUTPUT
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-file ex6C.sel
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-reset false
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USER_PUNCH
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-headings pH+log[K] log[H4SiO4]
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10 PUNCH LA("K+")-LA("H+") LA("H4SiO4")
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USER_GRAPH
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-headings 6C--Kinetics
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10 PLOT_XY LA("H4SiO4"),(LA("K+")-LA("H+")), color = Blue, line_w = 2, symbol = None
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END
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PRINT; -user_print false
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# --Plot the phase boundaries with USER_GRAPH..
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PHASES
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K_H; KH = K+ - H+; -no_check
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USER_GRAPH
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-initial_solutions true
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10 PLOT_XY LA("H4SiO4"), SI("K_H"), color = Black, symbol = None
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SOLUTION 1
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pH 11; K 1 K_H 8; Al 1 Gibbsite; Si 1 K-mica
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SOLUTION 2
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pH 7; K 1 K-mica; Al 1 Gibbsite; Si 1 Kaolinite
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SOLUTION 3
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pH 7; K 1 K-mica; Al 1 K-feldspar; Si 1 Kaolinite
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SOLUTION 4
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pH 7; K 1 K_H -1; Al 1 Kaolinite; Si 1 K-feldspar
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END
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USER_GRAPH
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10 PLOT_XY LA("H4SiO4"), SI("K_H"), color = Black, symbol = None
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SOLUTION 1
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pH 11; K 1 K_H 8; Al 1 K-feldspar; Si 1 K-mica
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SOLUTION 2
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pH 7; K 1 K-mica; Al 1 K-feldspar; Si 1 Kaolinite
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SOLUTION 3
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pH 7; K 1 K-mica; Al 1 Gibbsite; Si 1 Kaolinite
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SOLUTION 4
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pH 7; K 1 K_H -1; Al 1 Gibbsite; Si 1 Kaolinite
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END
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