ex10
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TITLE Example 10.--Solid solution of strontianite and aragonite.
PHASES
Strontianite
SrCO3 = CO3-2 + Sr+2
log_k -9.271
Aragonite
CaCO3 = CO3-2 + Ca+2
log_k -8.336
END
SOLID_SOLUTIONS 1
Ca(x)Sr(1-x)CO3
-comp1 Aragonite 0
-comp2 Strontianite 0
-Gugg_nondim 3.43 -1.82
END
SOLUTION 1
-units mmol/kgw
pH 5.93 charge
Ca 3.932
C 7.864
EQUILIBRIUM_PHASES 1
CO2(g) -0.01265 10
Aragonite
SAVE solution 1
END
#
# Total of 0.00001 to 0.005 moles of SrCO3 added
#
USE solution 1
USE solid_solution 1
REACTION 1
SrCO3 1.0
.005 in 500 steps
PRINT
-reset false
-echo true
-user_print true
USER_PRINT
-start
10 sum = (S_S("Strontianite") + S_S("Aragonite"))
20 if sum = 0 THEN GOTO 110
30 xb = S_S("Strontianite")/sum
40 xc = S_S("Aragonite")/sum
50 PRINT "Simulation number: ", SIM_NO
60 PRINT "Reaction step number: ", STEP_NO
70 PRINT "SrCO3 added: ", RXN
80 PRINT "Log Sigma pi: ", LOG10 (ACT("CO3-2") * (ACT("Ca+2") + ACT("Sr+2")))
90 PRINT "XAragonite: ", xc
100 PRINT "XStrontianite: ", xb
110 PRINT "XCa: ", TOT("Ca")/(TOT("Ca") + TOT("Sr"))
120 PRINT "XSr: ", TOT("Sr")/(TOT("Ca") + TOT("Sr"))
130 PRINT "Misc 1: ", MISC1("Ca(x)Sr(1-x)CO3")
140 PRINT "Misc 2: ", MISC2("Ca(x)Sr(1-x)CO3")
-end
SELECTED_OUTPUT
-file ex10.sel
-reset false
-reaction true
USER_PUNCH
-head lg_SigmaPi X_Arag X_Stront X_Ca_aq X_Sr_aq mol_Misc1 mol_Misc2 mol_Arag mol_Stront
-start
10 sum = (S_S("Strontianite") + S_S("Aragonite"))
20 if sum = 0 THEN GOTO 60
30 xb = S_S("Strontianite")/(S_S("Strontianite") + S_S("Aragonite"))
40 xc = S_S("Aragonite")/(S_S("Strontianite") + S_S("Aragonite"))
50 REM Sigma Pi
60 PUNCH LOG10(ACT("CO3-2") * (ACT("Ca+2") + ACT("Sr+2")))
70 PUNCH xc # Mole fraction aragonite
80 PUNCH xb # Mole fraction strontianite
90 PUNCH TOT("Ca")/(TOT("Ca") + TOT("Sr")) # Mole aqueous calcium
100 PUNCH TOT("Sr")/(TOT("Ca") + TOT("Sr")) # Mole aqueous strontium
110 x1 = MISC1("Ca(x)Sr(1-x)CO3")
120 x2 = MISC2("Ca(x)Sr(1-x)CO3")
130 if (xb < x1 OR xb > x2) THEN GOTO 250
140 nc = S_S("Aragonite")
150 nb = S_S("Strontianite")
160 mol2 = ((x1 - 1)/x1)*nb + nc
170 mol2 = mol2 / ( ((x1 -1)/x1)*x2 + (1 - x2))
180 mol1 = (nb - mol2*x2)/x1
190 REM # Moles of misc. end members if in gap
200 PUNCH mol1
210 PUNCH mol2
220 GOTO 300
250 REM # Moles of misc. end members if not in gap
260 PUNCH 1e-10
270 PUNCH 1e-10
300 PUNCH S_S("Aragonite") # Moles aragonite
310 PUNCH S_S("Strontianite") # Moles Strontianite
-end
END
#
# Total of 0.001 to 0.1 moles of SrCO3 added
#
USE solution 1
USE solid_solution 1
REACTION 1
SrCO3 1.0
.1 in 100 steps
END
#
# Total of 0.1 to 10 moles of SrCO3 added
#
USE solution 1
USE solid_solution 1
REACTION 1
SrCO3 1.0
10.0 in 100 steps
END
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