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git-subtree-dir: phreeqc3-examples git-subtree-mainline: 8de0e98ed90bb2b639659c820168ab18c1062992 git-subtree-split: e977363da4c1ae1708ebddca38d5312b6813a337
125 lines
3.9 KiB
Plaintext
125 lines
3.9 KiB
Plaintext
TITLE Example 10.--Solid solution of strontianite and aragonite.
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PHASES
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Strontianite
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SrCO3 = CO3-2 + Sr+2
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log_k -9.271
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Aragonite
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CaCO3 = CO3-2 + Ca+2
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log_k -8.336
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END
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SOLID_SOLUTIONS 1
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Ca(x)Sr(1-x)CO3
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-comp1 Aragonite 0
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-comp2 Strontianite 0
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-Gugg_nondim 3.43 -1.82
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END
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SOLUTION 1
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-units mmol/kgw
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pH 5.93 charge
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Ca 3.932
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C 7.864
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EQUILIBRIUM_PHASES 1
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CO2(g) -0.01265 10
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Aragonite
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SAVE solution 1
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END
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#
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# Total of 0.00001 to 0.005 moles of SrCO3 added
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#
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USE solution 1
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USE solid_solution 1
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REACTION 1
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SrCO3 1.0
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.005 in 500 steps
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PRINT
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-reset false
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-echo true
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-user_print true
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USER_PRINT
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-start
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10 sum = (S_S("Strontianite") + S_S("Aragonite"))
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20 if sum = 0 THEN GOTO 110
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30 xb = S_S("Strontianite")/sum
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40 xc = S_S("Aragonite")/sum
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50 PRINT "Simulation number: ", SIM_NO
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60 PRINT "Reaction step number: ", STEP_NO
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70 PRINT "SrCO3 added: ", RXN
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80 PRINT "Log Sigma pi: ", LOG10 (ACT("CO3-2") * (ACT("Ca+2") + ACT("Sr+2")))
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90 PRINT "XAragonite: ", xc
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100 PRINT "XStrontianite: ", xb
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110 PRINT "XCa: ", TOT("Ca")/(TOT("Ca") + TOT("Sr"))
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120 PRINT "XSr: ", TOT("Sr")/(TOT("Ca") + TOT("Sr"))
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130 PRINT "Misc 1: ", MISC1("Ca(x)Sr(1-x)CO3")
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140 PRINT "Misc 2: ", MISC2("Ca(x)Sr(1-x)CO3")
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-end
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SELECTED_OUTPUT
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-file ex10.sel
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-reset false
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-reaction true
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USER_PUNCH
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-head lg_SigmaPi X_Arag X_Stront X_Ca_aq X_Sr_aq mol_Misc1 mol_Misc2 \
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mol_Arag mol_Stront
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-start
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10 sum = (S_S("Strontianite") + S_S("Aragonite"))
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20 if sum = 0 THEN GOTO 60
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30 xb = S_S("Strontianite")/(S_S("Strontianite") + S_S("Aragonite"))
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40 xc = S_S("Aragonite")/(S_S("Strontianite") + S_S("Aragonite"))
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50 REM Sigma Pi
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60 PUNCH LOG10(ACT("CO3-2") * (ACT("Ca+2") + ACT("Sr+2")))
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70 PUNCH xc # Mole fraction aragonite
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80 PUNCH xb # Mole fraction strontianite
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90 PUNCH TOT("Ca")/(TOT("Ca") + TOT("Sr")) # Mole aqueous calcium
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100 PUNCH TOT("Sr")/(TOT("Ca") + TOT("Sr")) # Mole aqueous strontium
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110 x1 = MISC1("Ca(x)Sr(1-x)CO3")
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120 x2 = MISC2("Ca(x)Sr(1-x)CO3")
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130 if (xb < x1 OR xb > x2) THEN GOTO 250
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140 nc = S_S("Aragonite")
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150 nb = S_S("Strontianite")
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160 mol2 = ((x1 - 1)/x1)*nb + nc
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170 mol2 = mol2 / ( ((x1 -1)/x1)*x2 + (1 - x2))
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180 mol1 = (nb - mol2*x2)/x1
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190 REM # Moles of misc. end members if in gap
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200 PUNCH mol1
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210 PUNCH mol2
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220 GOTO 300
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250 REM # Moles of misc. end members if not in gap
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260 PUNCH 1e-10
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270 PUNCH 1e-10
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300 PUNCH S_S("Aragonite") # Moles aragonite
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310 PUNCH S_S("Strontianite") # Moles Strontianite
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-end
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USER_GRAPH Example 10
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-headings x_Aragonite x_Srontianite
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-chart_title "Aragonite-Strontianite Solid Solution"
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-axis_titles "Log(SrCO3 added, in moles)" "Log(Mole fraction of component)"
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-axis_scale x_axis -5 1 1 1
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-axis_scale y_axis -5 0.1 1 1
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-connect_simulations true
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-start
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10 sum = (S_S("Strontianite") + S_S("Aragonite"))
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20 IF sum = 0 THEN GOTO 70
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30 xb = S_S("Strontianite")/ sum
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40 xc = S_S("Aragonite")/ sum
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50 PLOT_XY LOG10(RXN), LOG10(xc), line_w = 2, symbol_size = 0
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60 PLOT_XY LOG10(RXN), LOG10(xb), line_w = 2, symbol_size = 0
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70 rem
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-end
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END
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#
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# Total of 0.005 to 0.1 moles of SrCO3 added
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#
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USE solution 1
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USE solid_solution 1
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REACTION 1
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SrCO3 1.0
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.1 in 20 steps
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END
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#
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# Total of 0.1 to 10 moles of SrCO3 added
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#
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USE solution 1
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USE solid_solution 1
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REACTION 1
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SrCO3 1.0
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10.0 in 100 steps
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END |