Transport

Thursday Afternoon
1D reactive transport with PHEEQCWEBMODWatershed modeling with reactions
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1D Solute Transport
TermsConcentration change with timeDispersion/diffusionAdvectionReactionNumerical issuesNumerical dispersionOscillations

Field-Scale Examples
Concentration Profiles

Analytical and two finite-difference solutions

PHREEQC Transport Calculations

Advection

Dispersion

Reaction

1

2

3

4

5

6

n

1

2

3

4

5

6

n

1

2

3

4

5

6

n

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ADVECTION
AdvectionReactions

TRANSPORT
AdvectionDispersionReactionsStagnant zonesHeat transport Multicomponent diffusionInterlayer diffusion in clay

Arsenic in the Central Oklahoma Aquifer
Arsenic mostly in confined part of aquiferArsenic associated with high pHFlow: UnconfinedConfinedUnconfined
*

Geochemical Reactions
Brine initially fills the aquiferCalcite and dolomite equilibriumCation exchange 2NaX + Ca+2 = CaX2 + 2Na+2NaX + Mg+2 = MgX2 + 2Na+Surface complexation
Hfo-HAsO4- + OH- = HfoOH + HAsO4-2

*

ADVECTION
Cells are numbered from 1 to N.Index numbers (of SOLUTION, EQUILIBRIUM_PHASES, etc) are used to define the solution and reactants in each cellSOLUTION 0 (or N+1) enters the columnWater is shifted from one cell to the next

ADVECTION
Number of cellsNumber of shiftsIf kineticstime step

ADVECTION
Output fileCells to printShifts to printSelected-output fileCells to printShifts to print

Use Range of Numbers

ADVECTION 1. Exercise
Oklahoma transport simulation
We will be plotting results. You can use
PhreeqcI and Excel (with SELECTED_OUTPUT)

2. Phreeqc for Windows and USER_GRAPH

(3. Phreeqcpp in ChartPhreeqc directory also will plot with USER_GRAPH, but is not interactive.)

ADVECTION 1. Exercise
Oklahoma transport simulation

Use the aqueous model and sorption model for arsenic from Dzombak and Morel, 1990 (Cut and paste from PowerPoint)

SURFACE_MASTER_SPECIES

Surf SurfOH

SURFACE_SPECIES

SurfOH = SurfOH

log_k 0.0

SurfOH + H+ = SurfOH2+

log_k 7.29

SurfOH = SurfO- + H+

log_k -8.93

SurfOH + AsO4-3 + 3H+ = SurfH2AsO4 + H2O

log_k 29.31

SurfOH + AsO4-3 + 2H+ = SurfHAsO4- + H2O

log_k 23.51

SurfOH + AsO4-3 = SurfOHAsO4-3

log_k 10.58

SOLUTION_MASTER_SPECIES

As H3AsO4 -1.0 74.9216 74.9216

SOLUTION_SPECIES

#H3AsO4 primary master species

H3AsO4 = H3AsO4

log_k 0.0

#H2AsO4-

H3AsO4 = AsO4-3 + 3H+

log_k -20.7

#HAsO4-2

H+ + AsO4-3 = HAsO4-2

log_k 11.50

#AsO4-3

2H+ + AsO4-3 = H2AsO4-

log_k 18.46

ADVECTION 1. ExerciseContinued

2. Initial conditions for cells 1-100:

a. Define SOLUTION 1 with the brine composition. (It is possible to cut and paste into PhreeqcI or Phreeqc for Windows).

b. Define EQUILIBRIUM_PHASES 1-100 with 0.1 mol calcite and 1.6 mol dolomite.

c. React solution 1 with equilibirum phases 1 (USE) and SAVE resultomg solution in cells 1-100.

d. Define EXCHANGE 1-100 to have 1 mol of exchanger X and to be in equilibrium with solution 1.

e. Define SURFACE 1-100 to have 0.07 mol of surface complexation sites (Hfo), 600 m^2/g specific surface area, 30 grams of sorbent, and to be in equilibrium with solution 1.
SolutionsSeawaterSOLUTION_SPREAD-units ppmDescriptionNumberTemppHpeCaMgNaKAlkalinityClS(6)Feas HCO3Seawater8.228.45412.31291.810768399.1141.6821935327120.002Ok ground WaterSOLUTION_SPREAD-units mg/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)N(5)N(-3)BaSrPas CaCO3as Nas NRainwater254.50.3840.0430.1410.0360.2361.30.2370.2080.0003City of Jones 13N-01W-34 CAB17.57.44.14221121.5196128.10.490.330.23SOLUTION_SPREAD-units mol/kgwDescriptionNumberTemppHpeCaMgNaClCSAsO2(g) -0.7chargeuMol/kgwbrine255.71340.46550.16095.4026.6420.003960.0047250.05SOLUTION_SPREAD-units mol/kgwDescriptionNumberTemppHpeCaMgNaClCSO2(g) -0.7charge20xRainwater254.640.1920.0360.1230.1340.0110.235CharlestonSOLUTION_SPREAD-units mg/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)SiBSras CaCO3ug/lug/lRecovered water617.4610.312.63.5330122912807519Background1122.556.992126160041747180028040Treated injection water22227.8202.3182.43223337.6Florida, Flowpath IISOLUTION_SPREAD-units mg/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)SiSrS(-2)as H2S1.1124.77.760388.140.8143.96.912130.08102.4431.57.45010052122.9176.11434021241.922.6627.27.4801147926517177.54121801915.32.6Potomac EstuarySOLUTION_SPREAD-units mmol/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)FeS(-2)N(-3)DOCmeq/LV6, 1 cm1207.2304.725.32165.96.4257100.00910.3510V6, 5 cm5207.4504.422.21905.3242230.50.0053.42.2711V26D, 1 cm1156.9901.80.70.50.15.40.50.620.0050.36V26D, 3 cm3157.0602.40.80.60.28.30.50.040.481.47V28, 1 cm7.021.80.80.80.26.80.60.0330.7V28, 36 cm7.143.11.410.524.90.80.4317.8Cape CodSOLUTION_SPREAD-units umol/LDescriptionNumberTemppHO(0)CaMgNaKC(4)ClS(6)FeMnPBackground145.625029312001028140860.642.3343 6/18/966.4804832352202272125915932965719.4105Sierra SpringSOLUTION_SPREAD-units mmol/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)SiEphemeral Spring6.20.0780.0290.1340.0280.3280.0140.010.273Perennial Spring6.80.260.0710.2590.040.8950.030.0250.41Norman, OKSOLUTION_SPREAD-units mg/LDescriptiontemppHO(0)CaMgNaKAlkalinityClS(6)BrSiFe(2)MnSrBaN(5)N(-3)DOCas HCO3as NO3as NH4MLSNPD -616.67.010.0416652.691.82.5626180.98113.60.79318.600.131.941.060.140.052.12.9MLS38-6ND6.780.1151423260614.426421026.60.17.53635.9019.300.909.877.123.4815.0158.7MadisonSOLUTION_SPREAD-units mmol/kgwDescriptiontemppHO(0)CaMgNaKC(4)ClS(6)S(-2)Fe(2)Carbon-13SO4-Sulfur-34H2S-Sulfur-34Carbon-14Recharge9.97.51.21.010.020.024.30.020.1600.001-79.7-52.3Mysse flowing well636.6111.284.5431.892.546.8717.8519.860.260.0004-2.316.3-22.10.8Tar CreekSOLUTION_SPREAD-units mg/LDescriptiontemppHpeCaMgNaKAlkalinityClSAlCdCuFePbMnZnAdmiralty16155.73.4490250896.52602832001.40.013000.045.3150SW site 81730311.1420110463.60821003.70.0020.008540.145.2100CarbonpHm_CO2m_HCO3-m_CO3-249.96E-044.47E-062.15E-1259.57E-044.28E-052.04E-1066.89E-043.11E-041.52E-0871.80E-048.20E-044.12E-0782.13E-059.74E-044.92E-0692.08E-069.50E-044.83E-05101.42E-076.57E-043.43E-04113.29E-091.54E-048.46E-04123.31E-111.61E-059.84E-04pHCm_CO2m_HCO3-m_CO3-266.34E-034.34E-032.00E-031.04E-0772.43E-034.34E-042.00E-031.04E-0682.03E-034.29E-051.98E-031.03E-0591.90E-033.90E-061.80E-039.43E-05101.41E-031.98E-079.18E-044.89E-04115.19E-041.77E-098.22E-054.37E-04Carbon000000000000000000000000000m_CO2m_HCO3-m_CO3-2000000000000000000000000000peRedox000000000000000000000000Cm_CO2m_HCO3-m_CO3-2000000000000000000000000UsefulMinData in mmmo/kgwSolutionFe(2)Fe(3)S(6)S(-2)PyriteGoethite10.740.2611.00E-64-929.721NA11.00E-64-92NA3NA111.00E-64NA10.340.740.261NANA9.750.840.16NA1.00E+00-289.561111.00E-68-9810.3SWMixUseful MineralsCarbonatesPhosphatesCO2(g)CO2HydroxyapatiteCa5(PO4)3OHCalciteCaCO3VivianiteFe3(PO4)2DolomiteCaMgCO3OxyhydroxidesSideriteFeCO3Fe(OH)3(a)Fe(OH)3RhodochrositeMnCO3GoethiteFeOOHSulfatesGibbsiteAl(OH)3GypsumCaSO4BirnessiteMnO2CelestiteSrSO4ManganiteMn(OH)3BariteBaSO4AluminosilicatesSulfidesSilica gelSiO2-2H2OFeS(a)FeSSilica glassSiO2-H2OMackinawiteFeSChalcedonySiO2KaoliniteAl2Si2O5(OH)RedoxEnvfrac_swCalcite_dis_mmolDolomite_dis_mmol0.00E+000.00E+000.00E+002.00E-01-4.74E-011.68E-014.00E-01-6.43E-012.54E-016.00E-01-5.98E-012.49E-018.00E-01-3.77E-011.62E-011.00E+000.00E+000.00E+00RedoxEnv000.20.20.40.40.60.60.80.811CALCITEDOLOMITEFRACTION OF SEAWATERMMOL DISSOLVED00-0.473520.1681-0.64250.25353-0.597830.24851-0.376520.1616500SO4ReducepHH2MethanicSulfidicPost-oxicOxic00.00E+003.30E+005.05E+002.03E+012.08E+011-1.00E+002.30E+003.93E+001.93E+011.98E+012-2.00E+001.30E+002.77E+001.83E+011.88E+013-3.00E+002.99E-011.56E+001.73E+011.78E+014-4.00E+00-7.01E-013.13E-011.63E+011.68E+015-5.00E+00-1.70E+00-9.36E-011.53E+011.58E+016-6.00E+00-2.72E+00-2.18E+001.43E+011.48E+017-7.00E+00-3.79E+00-3.39E+001.33E+011.38E+018-8.00E+00-4.91E+00-4.55E+001.23E+011.28E+019-9.00E+00-6.04E+00-5.68E+001.13E+011.18E+0110-1.00E+01-7.18E+00-6.80E+001.03E+011.08E+0111-1.10E+01-8.39E+00-7.93E+009.28E+009.78E+0012-1.20E+01-9.64E+00-9.05E+008.28E+008.78E+0013-1.30E+01-1.09E+01-1.01E+017.28E+007.78E+0014-1.40E+01-1.22E+01-1.12E+016.29E+006.79E+0000.00E+001-1.00E+002-2.00E+003-3.00E+004-4.00E+005-5.00E+006-6.00E+007-7.00E+008-8.00E+009-9.00E+0010-1.00E+0111-1.10E+0112-1.20E+0113-1.30E+0114-1.40E+0103.30E+0012.30E+0021.30E+0032.99E-014-7.01E-015-1.70E+006-2.72E+007-3.79E+008-4.91E+009-6.04E+0010-7.18E+0011-8.39E+0012-9.64E+0013-1.09E+0114-1.22E+0105.05E+0013.93E+0022.77E+0031.56E+0043.13E-015-9.36E-016-2.18E+007-3.39E+008-4.55E+009-5.68E+0010-6.80E+0011-7.93E+0012-9.05E+0013-1.01E+0114-1.12E+0102.03E+0111.93E+0121.83E+0131.73E+0141.63E+0151.53E+0161.43E+0171.33E+0181.23E+0191.13E+01101.03E+01119.28E+00128.28E+00137.28E+00146.29E+0002.08E+0111.98E+0121.88E+0131.78E+0141.68E+0151.58E+0161.48E+0171.38E+0181.28E+0191.18E+01101.08E+01119.78E+00128.78E+00137.78E+00146.79E+00SO4Reduce0000011111222223333344444555556666677777888889999910101010101111111111121212121213131313131414141414H2MethanicSulfidicPost-oxicOxicpHpe03.30135.05420.28520.785-12.2993.929419.2819.78-21.29882.774918.2818.78-30.298771.55817.2817.78-4-0.701450.3128416.2816.78-5-1.7036-0.9360815.2815.78-6-2.7214-2.180514.2814.78-7-3.7943-3.393813.2813.78-8-4.91-4.547312.2812.78-9-6.0365-5.676211.2811.78-10-7.182-6.801610.2810.78-11-8.3865-7.92689.289.78-12-9.6361-9.05018.288.78-13-10.911-10.1387.28057.7805-14-12.21-11.1556.28616.7861Sheet1reactionO(0)C(4)C(-4)Fe(3)Fe(2)S(6)S(-2)mackinawited_mackinawite04.05E-041.09E-030.00E+000.00E+000.00E+001.46E-020.00E+000.00E+000.00E+001.00E-041.65E-041.19E-030.00E+002.57E-084.45E-181.46E-020.00E+000.00E+000.00E+002.00E-040.00E+001.29E-032.42E-392.52E-085.09E-051.46E-029.39E-360.00E+000.00E+001.00E-020.00E+001.11E-025.97E-133.58E-082.02E-031.02E-022.31E-104.46E-034.46E-032.00E-020.00E+002.11E-021.75E-123.38E-083.63E-035.56E-031.93E-109.06E-039.06E-033.00E-020.00E+003.11E-021.16E-113.38E-085.52E-039.98E-041.60E-101.36E-021.36E-024.00E-020.00E+003.83E-022.72E-035.82E-081.44E-026.76E-133.41E-111.46E-021.46E-025.00E-020.00E+004.37E-027.34E-035.60E-081.86E-022.34E-132.89E-111.46E-021.46E-02Sheet10000000000000000000000000000000000000000000000000000000000000000O(0)C(4)C(-4)Fe(3)Fe(2)S(6)S(-2)mackinawiteCH2O REACTED, IN MOLESMOLES0000000000000000000000000000000000000000000000000000000000000000SOLUTION_SPREAD-units mol/kgwDescriptionNumberTemppHpeCaMgNaClCSAsO2(g) -0.7chargeuMol/kgwbrine1255.71340.46550.16095.4026.6420.003960.0047250.05SOLUTION_SPREAD-units mol/kgwDescriptionNumberTemppHpeCaMgNaClCSO2(g) -0.7charge20xRainwater0254.640.1920.0360.1230.1340.0110.235solnpHClNaCaAsm_Hfo_wOH2+m_NaXm_CaX2m_MgX2Calcited_CalciteDolomited_Dolomite19.321750.000134010.0117530.0000131870.00000183220.00862530.767840.0791310.0369840.071892-0.00161551.5798-0.0004752529.218020.000134010.0158090.0000138920.000001220.00870080.837850.0552760.0258340.082082-0.000577121.584-0.0005064638.464780.000134010.0309990.0000385610.00000007380.0102840.850880.0508360.0237590.08441-0.00167771.586-0.001480447.319310.0001340.0896590.000285160.00000000230.01510.867620.0451090.0210830.08744-0.00375121.5887-0.003339256.205820.000133850.312830.00309930.00000000060.0275640.89150.0365750.0170940.091983-0.00801721.5927-0.007319265.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.6075.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.6085.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.6095.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.60105.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.60


3. Define infilling solution 0:

a. Define the evaporated rainwater as SOLUTION 0.

b. React solution 0 with EQUILIBRIUM_PHASES 0 that has calcite, dolomite, and pCO2= 10^-1.5. SAVE resulting solution as solution 0.

*

# Exercise T1


Surf SurfOH

SURFACE_SPECIES

SurfOH = SurfOH

log_k 0.0


log_k 7.29


log_k -8.93


log_k 29.31


log_k 23.51


log_k 10.58


As H3AsO4 -1.0 74.9216 74.9216

SOLUTION_SPECIES


H3AsO4 = H3AsO4

log_k 0.0

#H2AsO4- 482

H3AsO4 = AsO4-3 + 3H+

log_k -20.7

#HAsO4-2 483

H+ + AsO4-3 = HAsO4-2

log_k 11.50

#AsO4-3 484

2H+ + AsO4-3 = H2AsO4-

log_k 18.46

#

# Define brine

#

SOLUTION_SPREAD

-units mol/kgw

Description NumberTemp pH pe Ca Mg Na Cl C S As

O2(g) -0.7 charge uMol/kgw

brine 1255.71340.46550.16095.4026.6420.003960.0047250.05

#

# Define equilibrium_phases 1-10

#

EQUILIBRIUM_PHASES 1-10

Dolomite 0.0 1.6

Calcite 0.0 0.1

END

#

# Equilibrate brine with calcite and dolomite

# Save solutions 1-10

#

USE solution 1

USE equilibrium_phases 1

SAVE solution 1-10

END

#

# Define initial exchange and surface 1-10

#

TITLE Initial exchange and surface

EXCHANGE 1-10

X 1

-equilibrate with solution 1

SURFACE 1-10


Surf 0.07 600 30

END

#

# Define 20xRainwater

#

SOLUTION_SPREAD

-units mmol/kgw

Description NumberTemp pH pe Ca Mg Na Cl C S

O2(g) -0.7 charge

20xRainwater0254.640.1920.0360.1230.1340.0110.235

#

# Equilibrate rainwater with calcite, dolomite, CO2

# Save as solution 0

#

EQUILIBRIUM_PHASES 0

Dolomite 0.0 1.6

Calcite 0.0 0.1

CO2(g) -1.5 10.

SAVE solution 0

END

#

# Advect reacted rainwater through column

# 5 shifts

#

SELECTED_OUTPUT

-reset false

-file t1.sel

-solution

-pH

-alkalinity

-mol NaX CaX2 MgX2

-tot Cl Na Ca Mg

USER_PUNCH

-headings As(ug/L)

-start

10 PUNCH TOT("As")*1e6*74.92

-end

ADVECTION

-cells 10

-shifts 5

-print_frequency 5

-punch_frequency 5

-warnings true

END
SolutionsSeawaterSOLUTION_SPREAD-units ppmDescriptionNumberTemppHpeCaMgNaKAlkalinityClS(6)Feas HCO3Seawater8.228.45412.31291.810768399.1141.6821935327120.002Ok ground WaterSOLUTION_SPREAD-units mg/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)N(5)N(-3)BaSrPas CaCO3as Nas NRainwater254.50.3840.0430.1410.0360.2361.30.2370.2080.0003City of Jones 13N-01W-34 CAB17.57.44.14221121.5196128.10.490.330.23SOLUTION_SPREAD-units mol/kgwDescriptionNumberTemppHpeCaMgNaClCSAsO2(g) -0.7chargeuMol/kgwbrine255.71340.46550.16095.4026.6420.003960.0047250.05SOLUTION_SPREAD-units mol/kgwDescriptionNumberTemppHpeCaMgNaClCSO2(g) -0.7charge20xRainwater254.640.1920.0360.1230.1340.0110.235CharlestonSOLUTION_SPREAD-units mg/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)SiBSras CaCO3ug/lug/lRecovered water617.4610.312.63.5330122912807519Background1122.556.992126160041747180028040Treated injection water22227.8202.3182.43223337.6Florida, Flowpath IISOLUTION_SPREAD-units mg/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)SiSrS(-2)as H2S1.1124.77.760388.140.8143.96.912130.08102.4431.57.45010052122.9176.11434021241.922.6627.27.4801147926517177.54121801915.32.6Potomac EstuarySOLUTION_SPREAD-units mmol/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)FeS(-2)N(-3)DOCmeq/LV6, 1 cm1207.2304.725.32165.96.4257100.00910.3510V6, 5 cm5207.4504.422.21905.3242230.50.0053.42.2711V26D, 1 cm1156.9901.80.70.50.15.40.50.620.0050.36V26D, 3 cm3157.0602.40.80.60.28.30.50.040.481.47V28, 1 cm7.021.80.80.80.26.80.60.0330.7V28, 36 cm7.143.11.410.524.90.80.4317.8Cape CodSOLUTION_SPREAD-units umol/LDescriptionNumberTemppHO(0)CaMgNaKC(4)ClS(6)FeMnPBackground145.625029312001028140860.642.3343 6/18/966.4804832352202272125915932965719.4105Sierra SpringSOLUTION_SPREAD-units mmol/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)SiEphemeral Spring6.20.0780.0290.1340.0280.3280.0140.010.273Perennial Spring6.80.260.0710.2590.040.8950.030.0250.41Norman, OKSOLUTION_SPREAD-units mg/LDescriptiontemppHO(0)CaMgNaKAlkalinityClS(6)BrSiFe(2)MnSrBaN(5)N(-3)DOCas HCO3as NO3as NH4MLSNPD -616.67.010.0416652.691.82.5626180.98113.60.79318.600.131.941.060.140.052.12.9MLS38-6ND6.780.1151423260614.426421026.60.17.53635.9019.300.909.877.123.4815.0158.7MadisonSOLUTION_SPREAD-units mmol/kgwDescriptiontemppHO(0)CaMgNaKC(4)ClS(6)S(-2)Fe(2)Carbon-13SO4-Sulfur-34H2S-Sulfur-34Carbon-14Recharge9.97.51.21.010.020.024.30.020.1600.001-79.7-52.3Mysse flowing well636.6111.284.5431.892.546.8717.8519.860.260.0004-2.316.3-22.10.8Tar CreekSOLUTION_SPREAD-units mg/LDescriptiontemppHpeCaMgNaKAlkalinityClSAlCdCuFePbMnZnAdmiralty16155.73.4490250896.52602832001.40.013000.045.3150SW site 81730311.1420110463.60821003.70.0020.008540.145.2100CarbonpHm_CO2m_HCO3-m_CO3-249.96E-044.47E-062.15E-1259.57E-044.28E-052.04E-1066.89E-043.11E-041.52E-0871.80E-048.20E-044.12E-0782.13E-059.74E-044.92E-0692.08E-069.50E-044.83E-05101.42E-076.57E-043.43E-04113.29E-091.54E-048.46E-04123.31E-111.61E-059.84E-04pHCm_CO2m_HCO3-m_CO3-266.34E-034.34E-032.00E-031.04E-0772.43E-034.34E-042.00E-031.04E-0682.03E-034.29E-051.98E-031.03E-0591.90E-033.90E-061.80E-039.43E-05101.41E-031.98E-079.18E-044.89E-04115.19E-041.77E-098.22E-054.37E-04Carbon000000000000000000000000000m_CO2m_HCO3-m_CO3-2000000000000000000000000000peRedox000000000000000000000000Cm_CO2m_HCO3-m_CO3-2000000000000000000000000UsefulMinData in mmmo/kgwSolutionFe(2)Fe(3)S(6)S(-2)PyriteGoethite10.740.2611.00E-64-929.721NA11.00E-64-92NA3NA111.00E-64NA10.340.740.261NANA9.750.840.16NA1.00E+00-289.561111.00E-68-9810.3SWMixUseful MineralsCarbonatesPhosphatesCO2(g)CO2HydroxyapatiteCa5(PO4)3OHCalciteCaCO3VivianiteFe3(PO4)2DolomiteCaMgCO3OxyhydroxidesSideriteFeCO3Fe(OH)3(a)Fe(OH)3RhodochrositeMnCO3GoethiteFeOOHSulfatesGibbsiteAl(OH)3GypsumCaSO4BirnessiteMnO2CelestiteSrSO4ManganiteMn(OH)3BariteBaSO4AluminosilicatesSulfidesSilica gelSiO2-2H2OFeS(a)FeSSilica glassSiO2-H2OMackinawiteFeSChalcedonySiO2KaoliniteAl2Si2O5(OH)RedoxEnvfrac_swCalcite_dis_mmolDolomite_dis_mmol0.00E+000.00E+000.00E+002.00E-01-4.74E-011.68E-014.00E-01-6.43E-012.54E-016.00E-01-5.98E-012.49E-018.00E-01-3.77E-011.62E-011.00E+000.00E+000.00E+00RedoxEnv000.20.20.40.40.60.60.80.811CALCITEDOLOMITEFRACTION OF SEAWATERMMOL DISSOLVED00-0.473520.1681-0.64250.25353-0.597830.24851-0.376520.1616500SO4ReducepHH2MethanicSulfidicPost-oxicOxic00.00E+003.30E+005.05E+002.03E+012.08E+011-1.00E+002.30E+003.93E+001.93E+011.98E+012-2.00E+001.30E+002.77E+001.83E+011.88E+013-3.00E+002.99E-011.56E+001.73E+011.78E+014-4.00E+00-7.01E-013.13E-011.63E+011.68E+015-5.00E+00-1.70E+00-9.36E-011.53E+011.58E+016-6.00E+00-2.72E+00-2.18E+001.43E+011.48E+017-7.00E+00-3.79E+00-3.39E+001.33E+011.38E+018-8.00E+00-4.91E+00-4.55E+001.23E+011.28E+019-9.00E+00-6.04E+00-5.68E+001.13E+011.18E+0110-1.00E+01-7.18E+00-6.80E+001.03E+011.08E+0111-1.10E+01-8.39E+00-7.93E+009.28E+009.78E+0012-1.20E+01-9.64E+00-9.05E+008.28E+008.78E+0013-1.30E+01-1.09E+01-1.01E+017.28E+007.78E+0014-1.40E+01-1.22E+01-1.12E+016.29E+006.79E+0000.00E+001-1.00E+002-2.00E+003-3.00E+004-4.00E+005-5.00E+006-6.00E+007-7.00E+008-8.00E+009-9.00E+0010-1.00E+0111-1.10E+0112-1.20E+0113-1.30E+0114-1.40E+0103.30E+0012.30E+0021.30E+0032.99E-014-7.01E-015-1.70E+006-2.72E+007-3.79E+008-4.91E+009-6.04E+0010-7.18E+0011-8.39E+0012-9.64E+0013-1.09E+0114-1.22E+0105.05E+0013.93E+0022.77E+0031.56E+0043.13E-015-9.36E-016-2.18E+007-3.39E+008-4.55E+009-5.68E+0010-6.80E+0011-7.93E+0012-9.05E+0013-1.01E+0114-1.12E+0102.03E+0111.93E+0121.83E+0131.73E+0141.63E+0151.53E+0161.43E+0171.33E+0181.23E+0191.13E+01101.03E+01119.28E+00128.28E+00137.28E+00146.29E+0002.08E+0111.98E+0121.88E+0131.78E+0141.68E+0151.58E+0161.48E+0171.38E+0181.28E+0191.18E+01101.08E+01119.78E+00128.78E+00137.78E+00146.79E+00SO4Reduce0000011111222223333344444555556666677777888889999910101010101111111111121212121213131313131414141414H2MethanicSulfidicPost-oxicOxicpHpe03.30135.05420.28520.785-12.2993.929419.2819.78-21.29882.774918.2818.78-30.298771.55817.2817.78-4-0.701450.3128416.2816.78-5-1.7036-0.9360815.2815.78-6-2.7214-2.180514.2814.78-7-3.7943-3.393813.2813.78-8-4.91-4.547312.2812.78-9-6.0365-5.676211.2811.78-10-7.182-6.801610.2810.78-11-8.3865-7.92689.289.78-12-9.6361-9.05018.288.78-13-10.911-10.1387.28057.7805-14-12.21-11.1556.28616.7861Sheet1reactionO(0)C(4)C(-4)Fe(3)Fe(2)S(6)S(-2)mackinawited_mackinawite04.05E-041.09E-030.00E+000.00E+000.00E+001.46E-020.00E+000.00E+000.00E+001.00E-041.65E-041.19E-030.00E+002.57E-084.45E-181.46E-020.00E+000.00E+000.00E+002.00E-040.00E+001.29E-032.42E-392.52E-085.09E-051.46E-029.39E-360.00E+000.00E+001.00E-020.00E+001.11E-025.97E-133.58E-082.02E-031.02E-022.31E-104.46E-034.46E-032.00E-020.00E+002.11E-021.75E-123.38E-083.63E-035.56E-031.93E-109.06E-039.06E-033.00E-020.00E+003.11E-021.16E-113.38E-085.52E-039.98E-041.60E-101.36E-021.36E-024.00E-020.00E+003.83E-022.72E-035.82E-081.44E-026.76E-133.41E-111.46E-021.46E-025.00E-020.00E+004.37E-027.34E-035.60E-081.86E-022.34E-132.89E-111.46E-021.46E-02Sheet10000000000000000000000000000000000000000000000000000000000000000O(0)C(4)C(-4)Fe(3)Fe(2)S(6)S(-2)mackinawiteCH2O REACTED, IN MOLESMOLES0000000000000000000000000000000000000000000000000000000000000000SOLUTION_SPREAD-units mol/kgwDescriptionNumberTemppHpeCaMgNaClCSAsO2(g) -0.7chargeuMol/kgwbrine1255.71340.46550.16095.4026.6420.003960.0047250.05SOLUTION_SPREAD-units mmol/kgwDescriptionNumberTemppHpeCaMgNaClCSO2(g) -0.7charge20xRainwater0254.640.1920.0360.1230.1340.0110.235solnpHClNaCaAsm_Hfo_wOH2+m_NaXm_CaX2m_MgX2Calcited_CalciteDolomited_Dolomite19.321750.000134010.0117530.0000131870.00000183220.00862530.767840.0791310.0369840.071892-0.00161551.5798-0.0004752529.218020.000134010.0158090.0000138920.000001220.00870080.837850.0552760.0258340.082082-0.000577121.584-0.0005064638.464780.000134010.0309990.0000385610.00000007380.0102840.850880.0508360.0237590.08441-0.00167771.586-0.001480447.319310.0001340.0896590.000285160.00000000230.01510.867620.0451090.0210830.08744-0.00375121.5887-0.003339256.205820.000133850.312830.00309930.00000000060.0275640.89150.0365750.0170940.091983-0.00801721.5927-0.007319265.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.6075.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.6085.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.6095.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.60105.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.60


4. Define advection calculation

a. Use ADVECTION data block:

100 cells

75 shifts

print_frequency 75

punch_frequency 75

b. SELECTED_OUTPUT

pH, Cl, Na, Ca, NaX, CaX2 (mol/kgw)

c. USER_PUNCH

As (ug/kgw) (gram formula mass is 75 g/mol)

*

# Exercise T1


Surf SurfOH

SURFACE_SPECIES

SurfOH = SurfOH

log_k 0.0


log_k 7.29


log_k -8.93


log_k 29.31


log_k 23.51


log_k 10.58


As H3AsO4 -1.0 74.9216 74.9216

SOLUTION_SPECIES


H3AsO4 = H3AsO4

log_k 0.0

#H2AsO4- 482

H3AsO4 = AsO4-3 + 3H+

log_k -20.7

#HAsO4-2 483

H+ + AsO4-3 = HAsO4-2

log_k 11.50

#AsO4-3 484

2H+ + AsO4-3 = H2AsO4-

log_k 18.46

#

# Define brine

#

SOLUTION_SPREAD

-units mol/kgw



brine 1255.71340.46550.16095.4026.6420.003960.0047250.05

#

# Define equilibrium_phases 1-10

#

EQUILIBRIUM_PHASES 1-10

Dolomite 0.0 1.6

Calcite 0.0 0.1

END

#

# Equilibrate brine with calcite and dolomite

# Save solutions 1-10

#

USE solution 1

USE equilibrium_phases 1

SAVE solution 1-10

END

#

# Define initial exchange and surface 1-10

#

TITLE Initial exchange and surface

EXCHANGE 1-10

X 1


SURFACE 1-10


Surf 0.07 600 30

END

#

# Define 20xRainwater

#

SOLUTION_SPREAD

-units mmol/kgw


O2(g) -0.7 charge

20xRainwater0254.640.1920.0360.1230.1340.0110.235

#

# Equilibrate rainwater with calcite, dolomite, CO2

# Save as solution 0

#

EQUILIBRIUM_PHASES 0

Dolomite 0.0 1.6

Calcite 0.0 0.1

CO2(g) -1.5 10.

SAVE solution 0

END

#

# Advect reacted rainwater through column

# 5 shifts

#

SELECTED_OUTPUT

-reset false

-file t1.sel

-solution

-pH

-alkalinity

-mol NaX CaX2 MgX2

-tot Cl Na Ca Mg

USER_PUNCH

-headings As(ug/L)

-start

10 PUNCH TOT("As")*1e6*74.92

-end

ADVECTION

-cells 10

-shifts 5

-print_frequency 5

-punch_frequency 5

-warnings true

END

Plot Advection Results
EitherImport selected output file into Excel
Or
Copy input file into Phreeqc for Windows and add USER_GRAPH (next page)

USER_GRAPH

USER_GRAPH

-headings Cell_number Cl Na Ca NaX CaX2 As(ug/L) pH

-axis_titles "Cell_number "Log Concentration" "pH" # x-axis, y-axis, sy-axis

-chart_title "Oklahoma Advection"

-connect_simulations true # true/false

-axis_scale x_axis 0 100 50 10 # min, max, major, minor

-axis_scale y_axis -6 3 1# min, max, major, minor

-axis_scale sy_axis 0 10 1# secondary y-axis

-plot_concentration_vs x # distance plot

-start

10 graph_x dist

20 graph_y log10(TOT("Cl")), log10(TOT("Na")), log10(TOT("Ca"))

30 graph_y log10(MOL("NaX")), log10(MOL("CaX2")), log10(TOT("As")*1e6*75)

40 graph_sy -la("H+")

-end

ADVECTION 1. Questions

Describe the Cl- profile in the column at the end of the simulation.

Describe the pH profile in the column at the end of the simulation.

What is the pH at which arsenic appears to become a problem?

*

A2. Questions

1. Cl is a square wave, low concentrations in first 75 cells, high concentrations in last 25 cells.

2. pH ~7.5 in first cell, pH is > 9 for 50 cells, decreases to < 5.5 by cell 70, up to constant 5.6.

3. Arsenic > 10 ug/L when pH is above 8.5.
Choride is a square-wave front because only advection is simulated. The front has moved 5 cells because there have been 5 shifts.pH decreases from pH 9 to pH 6 from cell 2 to cell 6.Cell 3 has pH 8.5, but little arsenic. Cell 2 has pH 9 and 100 ug/L As. So greater than pH 8.5.Chart112345678910pHCell numberpH9.321759.218028.464787.319316.205825.34965.34965.34965.34965.3496SolutionsSeawaterSOLUTION_SPREAD-units ppmDescriptionNumberTemppHpeCaMgNaKAlkalinityClS(6)Feas HCO3Seawater8.228.45412.31291.810768399.1141.6821935327120.002Ok ground WaterSOLUTION_SPREAD-units mg/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)N(5)N(-3)BaSrPas CaCO3as Nas NRainwater254.50.3840.0430.1410.0360.2361.30.2370.2080.0003City of Jones 13N-01W-34 CAB17.57.44.14221121.5196128.10.490.330.23SOLUTION_SPREAD-units mol/kgwDescriptionNumberTemppHpeCaMgNaClCSAsO2(g) -0.7chargeuMol/kgwbrine255.71340.46550.16095.4026.6420.003960.0047250.05SOLUTION_SPREAD-units mol/kgwDescriptionNumberTemppHpeCaMgNaClCSO2(g) -0.7charge20xRainwater254.640.1920.0360.1230.1340.0110.235CharlestonSOLUTION_SPREAD-units mg/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)SiBSras CaCO3ug/lug/lRecovered water617.4610.312.63.5330122912807519Background1122.556.992126160041747180028040Treated injection water22227.8202.3182.43223337.6Florida, Flowpath IISOLUTION_SPREAD-units mg/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)SiSrS(-2)as H2S1.1124.77.760388.140.8143.96.912130.08102.4431.57.45010052122.9176.11434021241.922.6627.27.4801147926517177.54121801915.32.6Potomac EstuarySOLUTION_SPREAD-units mmol/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)FeS(-2)N(-3)DOCmeq/LV6, 1 cm1207.2304.725.32165.96.4257100.00910.3510V6, 5 cm5207.4504.422.21905.3242230.50.0053.42.2711V26D, 1 cm1156.9901.80.70.50.15.40.50.620.0050.36V26D, 3 cm3157.0602.40.80.60.28.30.50.040.481.47V28, 1 cm7.021.80.80.80.26.80.60.0330.7V28, 36 cm7.143.11.410.524.90.80.4317.8Cape CodSOLUTION_SPREAD-units umol/LDescriptionNumberTemppHO(0)CaMgNaKC(4)ClS(6)FeMnPBackground145.625029312001028140860.642.3343 6/18/966.4804832352202272125915932965719.4105Sierra SpringSOLUTION_SPREAD-units mmol/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)SiEphemeral Spring6.20.0780.0290.1340.0280.3280.0140.010.273Perennial Spring6.80.260.0710.2590.040.8950.030.0250.41Norman, OKSOLUTION_SPREAD-units mg/LDescriptiontemppHO(0)CaMgNaKAlkalinityClS(6)BrSiFe(2)MnSrBaN(5)N(-3)DOCas HCO3as NO3as NH4MLSNPD -616.67.010.0416652.691.82.5626180.98113.60.79318.600.131.941.060.140.052.12.9MLS38-6ND6.780.1151423260614.426421026.60.17.53635.9019.300.909.877.123.4815.0158.7MadisonSOLUTION_SPREAD-units mmol/kgwDescriptiontemppHO(0)CaMgNaKC(4)ClS(6)S(-2)Fe(2)Carbon-13SO4-Sulfur-34H2S-Sulfur-34Carbon-14Recharge9.97.51.21.010.020.024.30.020.1600.001-79.7-52.3Mysse flowing well636.6111.284.5431.892.546.8717.8519.860.260.0004-2.316.3-22.10.8Tar CreekSOLUTION_SPREAD-units mg/LDescriptiontemppHpeCaMgNaKAlkalinityClSAlCdCuFePbMnZnAdmiralty16155.73.4490250896.52602832001.40.013000.045.3150SW site 81730311.1420110463.60821003.70.0020.008540.145.2100CarbonpHm_CO2m_HCO3-m_CO3-249.96E-044.47E-062.15E-1259.57E-044.28E-052.04E-1066.89E-043.11E-041.52E-0871.80E-048.20E-044.12E-0782.13E-059.74E-044.92E-0692.08E-069.50E-044.83E-05101.42E-076.57E-043.43E-04113.29E-091.54E-048.46E-04123.31E-111.61E-059.84E-04pHCm_CO2m_HCO3-m_CO3-266.34E-034.34E-032.00E-031.04E-0772.43E-034.34E-042.00E-031.04E-0682.03E-034.29E-051.98E-031.03E-0591.90E-033.90E-061.80E-039.43E-05101.41E-031.98E-079.18E-044.89E-04115.19E-041.77E-098.22E-054.37E-04Carbonm_CO2m_HCO3-m_CO3-2peRedoxCm_CO2m_HCO3-m_CO3-2UsefulMinData in mmmo/kgwSolutionFe(2)Fe(3)S(6)S(-2)PyriteGoethite10.740.2611.00E-64-929.721NA11.00E-64-92NA3NA111.00E-64NA10.340.740.261NANA9.750.840.16NA1.00E+00-289.561111.00E-68-9810.3SWMixUseful MineralsCarbonatesPhosphatesCO2(g)CO2HydroxyapatiteCa5(PO4)3OHCalciteCaCO3VivianiteFe3(PO4)2DolomiteCaMgCO3OxyhydroxidesSideriteFeCO3Fe(OH)3(a)Fe(OH)3RhodochrositeMnCO3GoethiteFeOOHSulfatesGibbsiteAl(OH)3GypsumCaSO4BirnessiteMnO2CelestiteSrSO4ManganiteMn(OH)3BariteBaSO4AluminosilicatesSulfidesSilica gelSiO2-2H2OFeS(a)FeSSilica glassSiO2-H2OMackinawiteFeSChalcedonySiO2KaoliniteAl2Si2O5(OH)RedoxEnvfrac_swCalcite_dis_mmolDolomite_dis_mmol0.00E+000.00E+000.00E+002.00E-01-4.74E-011.68E-014.00E-01-6.43E-012.54E-016.00E-01-5.98E-012.49E-018.00E-01-3.77E-011.62E-011.00E+000.00E+000.00E+00RedoxEnv000.20.20.40.40.60.60.80.811CALCITEDOLOMITEFRACTION OF SEAWATERMMOL DISSOLVED00-0.473520.1681-0.64250.25353-0.597830.24851-0.376520.1616500SO4ReducepHH2MethanicSulfidicPost-oxicOxic00.00E+003.30E+005.05E+002.03E+012.08E+011-1.00E+002.30E+003.93E+001.93E+011.98E+012-2.00E+001.30E+002.77E+001.83E+011.88E+013-3.00E+002.99E-011.56E+001.73E+011.78E+014-4.00E+00-7.01E-013.13E-011.63E+011.68E+015-5.00E+00-1.70E+00-9.36E-011.53E+011.58E+016-6.00E+00-2.72E+00-2.18E+001.43E+011.48E+017-7.00E+00-3.79E+00-3.39E+001.33E+011.38E+018-8.00E+00-4.91E+00-4.55E+001.23E+011.28E+019-9.00E+00-6.04E+00-5.68E+001.13E+011.18E+0110-1.00E+01-7.18E+00-6.80E+001.03E+011.08E+0111-1.10E+01-8.39E+00-7.93E+009.28E+009.78E+0012-1.20E+01-9.64E+00-9.05E+008.28E+008.78E+0013-1.30E+01-1.09E+01-1.01E+017.28E+007.78E+0014-1.40E+01-1.22E+01-1.12E+016.29E+006.79E+0000.00E+001-1.00E+002-2.00E+003-3.00E+004-4.00E+005-5.00E+006-6.00E+007-7.00E+008-8.00E+009-9.00E+0010-1.00E+0111-1.10E+0112-1.20E+0113-1.30E+0114-1.40E+0103.30E+0012.30E+0021.30E+0032.99E-014-7.01E-015-1.70E+006-2.72E+007-3.79E+008-4.91E+009-6.04E+0010-7.18E+0011-8.39E+0012-9.64E+0013-1.09E+0114-1.22E+0105.05E+0013.93E+0022.77E+0031.56E+0043.13E-015-9.36E-016-2.18E+007-3.39E+008-4.55E+009-5.68E+0010-6.80E+0011-7.93E+0012-9.05E+0013-1.01E+0114-1.12E+0102.03E+0111.93E+0121.83E+0131.73E+0141.63E+0151.53E+0161.43E+0171.33E+0181.23E+0191.13E+01101.03E+01119.28E+00128.28E+00137.28E+00146.29E+0002.08E+0111.98E+0121.88E+0131.78E+0141.68E+0151.58E+0161.48E+0171.38E+0181.28E+0191.18E+01101.08E+01119.78E+00128.78E+00137.78E+00146.79E+00SO4Reduce0000011111222223333344444555556666677777888889999910101010101111111111121212121213131313131414141414H2MethanicSulfidicPost-oxicOxicpHpe03.30135.05420.28520.785-12.2993.929419.2819.78-21.29882.774918.2818.78-30.298771.55817.2817.78-4-0.701450.3128416.2816.78-5-1.7036-0.9360815.2815.78-6-2.7214-2.180514.2814.78-7-3.7943-3.393813.2813.78-8-4.91-4.547312.2812.78-9-6.0365-5.676211.2811.78-10-7.182-6.801610.2810.78-11-8.3865-7.92689.289.78-12-9.6361-9.05018.288.78-13-10.911-10.1387.28057.7805-14-12.21-11.1556.28616.7861Sheet1reactionO(0)C(4)C(-4)Fe(3)Fe(2)S(6)S(-2)mackinawited_mackinawite04.05E-041.09E-030.00E+000.00E+000.00E+001.46E-020.00E+000.00E+000.00E+001.00E-041.65E-041.19E-030.00E+002.57E-084.45E-181.46E-020.00E+000.00E+000.00E+002.00E-040.00E+001.29E-032.42E-392.52E-085.09E-051.46E-029.39E-360.00E+000.00E+001.00E-020.00E+001.11E-025.97E-133.58E-082.02E-031.02E-022.31E-104.46E-034.46E-032.00E-020.00E+002.11E-021.75E-123.38E-083.63E-035.56E-031.93E-109.06E-039.06E-033.00E-020.00E+003.11E-021.16E-113.38E-085.52E-039.98E-041.60E-101.36E-021.36E-024.00E-020.00E+003.83E-022.72E-035.82E-081.44E-026.76E-133.41E-111.46E-021.46E-025.00E-020.00E+004.37E-027.34E-035.60E-081.86E-022.34E-132.89E-111.46E-021.46E-02Sheet1O(0)C(4)C(-4)Fe(3)Fe(2)S(6)S(-2)mackinawiteCH2O REACTED, IN MOLESMOLESSheet2SOLUTION_SPREAD-units mol/kgwDescriptionNumberTemppHpeCaMgNaClCSAsO2(g) -0.7chargeuMol/kgwbrine1255.71340.46550.16095.4026.6420.003960.0047250.05SOLUTION_SPREAD-units mol/kgwDescriptionNumberTemppHpeCaMgNaClCSO2(g) -0.7charge20xRainwater0254.640.1920.0360.1230.1340.0110.235solnpHClNaCaAsm_Hfo_wOH2+m_NaXm_CaX2m_MgX2Calcited_CalciteDolomited_Dolomite19.321750.000134010.0117530.0000131870.00000183220.00862530.767840.0791310.0369840.071892-0.00161551.5798-0.0004752529.218020.000134010.0158090.0000138920.000001220.00870080.837850.0552760.0258340.082082-0.000577121.584-0.0005064638.464780.000134010.0309990.0000385610.00000007380.0102840.850880.0508360.0237590.08441-0.00167771.586-0.001480447.319310.0001340.0896590.000285160.00000000230.01510.867620.0451090.0210830.08744-0.00375121.5887-0.003339256.205820.000133850.312830.00309930.00000000060.0275640.89150.0365750.0170940.091983-0.00801721.5927-0.007319265.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.6075.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.6085.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.6095.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.60105.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.60solnpHClNaCaAsm_Hfo_wOH2+m_NaXm_CaX2m_MgX2Calcited_CalciteDolomited_DolomiteAs(ug/L)19.321751.34E-041.18E-021.32E-051.83E-068.63E-037.68E-017.91E-023.70E-027.19E-02-1.62E-031.58E+00-4.75E-041.37E+0229.218021.34E-041.58E-021.39E-051.22E-068.70E-038.38E-015.53E-022.58E-028.21E-02-5.77E-041.58E+00-5.06E-049.14E+0138.464781.34E-043.10E-023.86E-057.38E-081.03E-028.51E-015.08E-022.38E-028.44E-02-1.68E-031.59E+00-1.48E-035.53E+0047.319311.34E-048.97E-022.85E-042.26E-091.51E-028.68E-014.51E-022.11E-028.74E-02-3.75E-031.59E+00-3.34E-031.70E-0156.205821.34E-043.13E-013.10E-035.85E-102.76E-028.92E-013.66E-021.71E-029.20E-02-8.02E-031.59E+00-7.32E-034.38E-0265.34966.64E+005.40E+004.64E-015.00E-086.29E-029.35E-012.20E-021.03E-021.00E-01-7.03E-121.60E+003.85E-123.75E+0075.34966.64E+005.40E+004.64E-015.00E-086.29E-029.35E-012.20E-021.03E-021.00E-01-7.03E-121.60E+003.85E-123.75E+0085.34966.64E+005.40E+004.64E-015.00E-086.29E-029.35E-012.20E-021.03E-021.00E-01-7.03E-121.60E+003.85E-123.75E+0095.34966.64E+005.40E+004.64E-015.00E-086.29E-029.35E-012.20E-021.03E-021.00E-01-7.03E-121.60E+003.85E-123.75E+00105.34966.64E+005.40E+004.64E-015.00E-086.29E-029.35E-012.20E-021.03E-021.00E-01-7.03E-121.60E+003.85E-123.75E+00pHCell numberpHClCell numberCl, mol/kgwAs(ug/L)Cell numberAs, ug/LChart212345678910ClCell numberCl, mol/kgw0.000134010.000134010.000134010.0001340.000133856.6426.6426.6426.6426.642SolutionsSeawaterSOLUTION_SPREAD-units ppmDescriptionNumberTemppHpeCaMgNaKAlkalinityClS(6)Feas HCO3Seawater8.228.45412.31291.810768399.1141.6821935327120.002Ok ground WaterSOLUTION_SPREAD-units mg/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)N(5)N(-3)BaSrPas CaCO3as Nas NRainwater254.50.3840.0430.1410.0360.2361.30.2370.2080.0003City of Jones 13N-01W-34 CAB17.57.44.14221121.5196128.10.490.330.23SOLUTION_SPREAD-units mol/kgwDescriptionNumberTemppHpeCaMgNaClCSAsO2(g) -0.7chargeuMol/kgwbrine255.71340.46550.16095.4026.6420.003960.0047250.05SOLUTION_SPREAD-units mol/kgwDescriptionNumberTemppHpeCaMgNaClCSO2(g) -0.7charge20xRainwater254.640.1920.0360.1230.1340.0110.235CharlestonSOLUTION_SPREAD-units mg/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)SiBSras CaCO3ug/lug/lRecovered water617.4610.312.63.5330122912807519Background1122.556.992126160041747180028040Treated injection water22227.8202.3182.43223337.6Florida, Flowpath IISOLUTION_SPREAD-units mg/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)SiSrS(-2)as H2S1.1124.77.760388.140.8143.96.912130.08102.4431.57.45010052122.9176.11434021241.922.6627.27.4801147926517177.54121801915.32.6Potomac EstuarySOLUTION_SPREAD-units mmol/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)FeS(-2)N(-3)DOCmeq/LV6, 1 cm1207.2304.725.32165.96.4257100.00910.3510V6, 5 cm5207.4504.422.21905.3242230.50.0053.42.2711V26D, 1 cm1156.9901.80.70.50.15.40.50.620.0050.36V26D, 3 cm3157.0602.40.80.60.28.30.50.040.481.47V28, 1 cm7.021.80.80.80.26.80.60.0330.7V28, 36 cm7.143.11.410.524.90.80.4317.8Cape CodSOLUTION_SPREAD-units umol/LDescriptionNumberTemppHO(0)CaMgNaKC(4)ClS(6)FeMnPBackground145.625029312001028140860.642.3343 6/18/966.4804832352202272125915932965719.4105Sierra SpringSOLUTION_SPREAD-units mmol/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)SiEphemeral Spring6.20.0780.0290.1340.0280.3280.0140.010.273Perennial Spring6.80.260.0710.2590.040.8950.030.0250.41Norman, OKSOLUTION_SPREAD-units mg/LDescriptiontemppHO(0)CaMgNaKAlkalinityClS(6)BrSiFe(2)MnSrBaN(5)N(-3)DOCas HCO3as NO3as NH4MLSNPD -616.67.010.0416652.691.82.5626180.98113.60.79318.600.131.941.060.140.052.12.9MLS38-6ND6.780.1151423260614.426421026.60.17.53635.9019.300.909.877.123.4815.0158.7MadisonSOLUTION_SPREAD-units mmol/kgwDescriptiontemppHO(0)CaMgNaKC(4)ClS(6)S(-2)Fe(2)Carbon-13SO4-Sulfur-34H2S-Sulfur-34Carbon-14Recharge9.97.51.21.010.020.024.30.020.1600.001-79.7-52.3Mysse flowing well636.6111.284.5431.892.546.8717.8519.860.260.0004-2.316.3-22.10.8Tar CreekSOLUTION_SPREAD-units mg/LDescriptiontemppHpeCaMgNaKAlkalinityClSAlCdCuFePbMnZnAdmiralty16155.73.4490250896.52602832001.40.013000.045.3150SW site 81730311.1420110463.60821003.70.0020.008540.145.2100CarbonpHm_CO2m_HCO3-m_CO3-249.96E-044.47E-062.15E-1259.57E-044.28E-052.04E-1066.89E-043.11E-041.52E-0871.80E-048.20E-044.12E-0782.13E-059.74E-044.92E-0692.08E-069.50E-044.83E-05101.42E-076.57E-043.43E-04113.29E-091.54E-048.46E-04123.31E-111.61E-059.84E-04pHCm_CO2m_HCO3-m_CO3-266.34E-034.34E-032.00E-031.04E-0772.43E-034.34E-042.00E-031.04E-0682.03E-034.29E-051.98E-031.03E-0591.90E-033.90E-061.80E-039.43E-05101.41E-031.98E-079.18E-044.89E-04115.19E-041.77E-098.22E-054.37E-04Carbonm_CO2m_HCO3-m_CO3-2peRedoxCm_CO2m_HCO3-m_CO3-2UsefulMinData in mmmo/kgwSolutionFe(2)Fe(3)S(6)S(-2)PyriteGoethite10.740.2611.00E-64-929.721NA11.00E-64-92NA3NA111.00E-64NA10.340.740.261NANA9.750.840.16NA1.00E+00-289.561111.00E-68-9810.3SWMixUseful MineralsCarbonatesPhosphatesCO2(g)CO2HydroxyapatiteCa5(PO4)3OHCalciteCaCO3VivianiteFe3(PO4)2DolomiteCaMgCO3OxyhydroxidesSideriteFeCO3Fe(OH)3(a)Fe(OH)3RhodochrositeMnCO3GoethiteFeOOHSulfatesGibbsiteAl(OH)3GypsumCaSO4BirnessiteMnO2CelestiteSrSO4ManganiteMn(OH)3BariteBaSO4AluminosilicatesSulfidesSilica gelSiO2-2H2OFeS(a)FeSSilica glassSiO2-H2OMackinawiteFeSChalcedonySiO2KaoliniteAl2Si2O5(OH)RedoxEnvfrac_swCalcite_dis_mmolDolomite_dis_mmol0.00E+000.00E+000.00E+002.00E-01-4.74E-011.68E-014.00E-01-6.43E-012.54E-016.00E-01-5.98E-012.49E-018.00E-01-3.77E-011.62E-011.00E+000.00E+000.00E+00RedoxEnv000.20.20.40.40.60.60.80.811CALCITEDOLOMITEFRACTION OF SEAWATERMMOL DISSOLVED00-0.473520.1681-0.64250.25353-0.597830.24851-0.376520.1616500SO4ReducepHH2MethanicSulfidicPost-oxicOxic00.00E+003.30E+005.05E+002.03E+012.08E+011-1.00E+002.30E+003.93E+001.93E+011.98E+012-2.00E+001.30E+002.77E+001.83E+011.88E+013-3.00E+002.99E-011.56E+001.73E+011.78E+014-4.00E+00-7.01E-013.13E-011.63E+011.68E+015-5.00E+00-1.70E+00-9.36E-011.53E+011.58E+016-6.00E+00-2.72E+00-2.18E+001.43E+011.48E+017-7.00E+00-3.79E+00-3.39E+001.33E+011.38E+018-8.00E+00-4.91E+00-4.55E+001.23E+011.28E+019-9.00E+00-6.04E+00-5.68E+001.13E+011.18E+0110-1.00E+01-7.18E+00-6.80E+001.03E+011.08E+0111-1.10E+01-8.39E+00-7.93E+009.28E+009.78E+0012-1.20E+01-9.64E+00-9.05E+008.28E+008.78E+0013-1.30E+01-1.09E+01-1.01E+017.28E+007.78E+0014-1.40E+01-1.22E+01-1.12E+016.29E+006.79E+0000.00E+001-1.00E+002-2.00E+003-3.00E+004-4.00E+005-5.00E+006-6.00E+007-7.00E+008-8.00E+009-9.00E+0010-1.00E+0111-1.10E+0112-1.20E+0113-1.30E+0114-1.40E+0103.30E+0012.30E+0021.30E+0032.99E-014-7.01E-015-1.70E+006-2.72E+007-3.79E+008-4.91E+009-6.04E+0010-7.18E+0011-8.39E+0012-9.64E+0013-1.09E+0114-1.22E+0105.05E+0013.93E+0022.77E+0031.56E+0043.13E-015-9.36E-016-2.18E+007-3.39E+008-4.55E+009-5.68E+0010-6.80E+0011-7.93E+0012-9.05E+0013-1.01E+0114-1.12E+0102.03E+0111.93E+0121.83E+0131.73E+0141.63E+0151.53E+0161.43E+0171.33E+0181.23E+0191.13E+01101.03E+01119.28E+00128.28E+00137.28E+00146.29E+0002.08E+0111.98E+0121.88E+0131.78E+0141.68E+0151.58E+0161.48E+0171.38E+0181.28E+0191.18E+01101.08E+01119.78E+00128.78E+00137.78E+00146.79E+00SO4Reduce0000011111222223333344444555556666677777888889999910101010101111111111121212121213131313131414141414H2MethanicSulfidicPost-oxicOxicpHpe03.30135.05420.28520.785-12.2993.929419.2819.78-21.29882.774918.2818.78-30.298771.55817.2817.78-4-0.701450.3128416.2816.78-5-1.7036-0.9360815.2815.78-6-2.7214-2.180514.2814.78-7-3.7943-3.393813.2813.78-8-4.91-4.547312.2812.78-9-6.0365-5.676211.2811.78-10-7.182-6.801610.2810.78-11-8.3865-7.92689.289.78-12-9.6361-9.05018.288.78-13-10.911-10.1387.28057.7805-14-12.21-11.1556.28616.7861Sheet1reactionO(0)C(4)C(-4)Fe(3)Fe(2)S(6)S(-2)mackinawited_mackinawite04.05E-041.09E-030.00E+000.00E+000.00E+001.46E-020.00E+000.00E+000.00E+001.00E-041.65E-041.19E-030.00E+002.57E-084.45E-181.46E-020.00E+000.00E+000.00E+002.00E-040.00E+001.29E-032.42E-392.52E-085.09E-051.46E-029.39E-360.00E+000.00E+001.00E-020.00E+001.11E-025.97E-133.58E-082.02E-031.02E-022.31E-104.46E-034.46E-032.00E-020.00E+002.11E-021.75E-123.38E-083.63E-035.56E-031.93E-109.06E-039.06E-033.00E-020.00E+003.11E-021.16E-113.38E-085.52E-039.98E-041.60E-101.36E-021.36E-024.00E-020.00E+003.83E-022.72E-035.82E-081.44E-026.76E-133.41E-111.46E-021.46E-025.00E-020.00E+004.37E-027.34E-035.60E-081.86E-022.34E-132.89E-111.46E-021.46E-02Sheet1O(0)C(4)C(-4)Fe(3)Fe(2)S(6)S(-2)mackinawiteCH2O REACTED, IN MOLESMOLESSheet2SOLUTION_SPREAD-units mol/kgwDescriptionNumberTemppHpeCaMgNaClCSAsO2(g) -0.7chargeuMol/kgwbrine1255.71340.46550.16095.4026.6420.003960.0047250.05SOLUTION_SPREAD-units mol/kgwDescriptionNumberTemppHpeCaMgNaClCSO2(g) -0.7charge20xRainwater0254.640.1920.0360.1230.1340.0110.235solnpHClNaCaAsm_Hfo_wOH2+m_NaXm_CaX2m_MgX2Calcited_CalciteDolomited_Dolomite19.321750.000134010.0117530.0000131870.00000183220.00862530.767840.0791310.0369840.071892-0.00161551.5798-0.0004752529.218020.000134010.0158090.0000138920.000001220.00870080.837850.0552760.0258340.082082-0.000577121.584-0.0005064638.464780.000134010.0309990.0000385610.00000007380.0102840.850880.0508360.0237590.08441-0.00167771.586-0.001480447.319310.0001340.0896590.000285160.00000000230.01510.867620.0451090.0210830.08744-0.00375121.5887-0.003339256.205820.000133850.312830.00309930.00000000060.0275640.89150.0365750.0170940.091983-0.00801721.5927-0.007319265.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.6075.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.6085.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.6095.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.60105.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.60solnpHClNaCaAsm_Hfo_wOH2+m_NaXm_CaX2m_MgX2Calcited_CalciteDolomited_DolomiteAs(ug/L)19.321751.34E-041.18E-021.32E-051.83E-068.63E-037.68E-017.91E-023.70E-027.19E-02-1.62E-031.58E+00-4.75E-041.37E+0229.218021.34E-041.58E-021.39E-051.22E-068.70E-038.38E-015.53E-022.58E-028.21E-02-5.77E-041.58E+00-5.06E-049.14E+0138.464781.34E-043.10E-023.86E-057.38E-081.03E-028.51E-015.08E-022.38E-028.44E-02-1.68E-031.59E+00-1.48E-035.53E+0047.319311.34E-048.97E-022.85E-042.26E-091.51E-028.68E-014.51E-022.11E-028.74E-02-3.75E-031.59E+00-3.34E-031.70E-0156.205821.34E-043.13E-013.10E-035.85E-102.76E-028.92E-013.66E-021.71E-029.20E-02-8.02E-031.59E+00-7.32E-034.38E-0265.34966.64E+005.40E+004.64E-015.00E-086.29E-029.35E-012.20E-021.03E-021.00E-01-7.03E-121.60E+003.85E-123.75E+0075.34966.64E+005.40E+004.64E-015.00E-086.29E-029.35E-012.20E-021.03E-021.00E-01-7.03E-121.60E+003.85E-123.75E+0085.34966.64E+005.40E+004.64E-015.00E-086.29E-029.35E-012.20E-021.03E-021.00E-01-7.03E-121.60E+003.85E-123.75E+0095.34966.64E+005.40E+004.64E-015.00E-086.29E-029.35E-012.20E-021.03E-021.00E-01-7.03E-121.60E+003.85E-123.75E+00105.34966.64E+005.40E+004.64E-015.00E-086.29E-029.35E-012.20E-021.03E-021.00E-01-7.03E-121.60E+003.85E-123.75E+00pHCell numberpHClCell numberCl, mol/kgwAs(ug/L)Cell numberAs, ug/LChart312345678910As(ug/L)Cell numberAs, ug/L137.2791.4025.52620.169580.0438153.7463.7463.7463.7463.746SolutionsSeawaterSOLUTION_SPREAD-units ppmDescriptionNumberTemppHpeCaMgNaKAlkalinityClS(6)Feas HCO3Seawater8.228.45412.31291.810768399.1141.6821935327120.002Ok ground WaterSOLUTION_SPREAD-units mg/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)N(5)N(-3)BaSrPas CaCO3as Nas NRainwater254.50.3840.0430.1410.0360.2361.30.2370.2080.0003City of Jones 13N-01W-34 CAB17.57.44.14221121.5196128.10.490.330.23SOLUTION_SPREAD-units mol/kgwDescriptionNumberTemppHpeCaMgNaClCSAsO2(g) -0.7chargeuMol/kgwbrine255.71340.46550.16095.4026.6420.003960.0047250.05SOLUTION_SPREAD-units mol/kgwDescriptionNumberTemppHpeCaMgNaClCSO2(g) -0.7charge20xRainwater254.640.1920.0360.1230.1340.0110.235CharlestonSOLUTION_SPREAD-units mg/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)SiBSras CaCO3ug/lug/lRecovered water617.4610.312.63.5330122912807519Background1122.556.992126160041747180028040Treated injection water22227.8202.3182.43223337.6Florida, Flowpath IISOLUTION_SPREAD-units mg/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)SiSrS(-2)as H2S1.1124.77.760388.140.8143.96.912130.08102.4431.57.45010052122.9176.11434021241.922.6627.27.4801147926517177.54121801915.32.6Potomac EstuarySOLUTION_SPREAD-units mmol/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)FeS(-2)N(-3)DOCmeq/LV6, 1 cm1207.2304.725.32165.96.4257100.00910.3510V6, 5 cm5207.4504.422.21905.3242230.50.0053.42.2711V26D, 1 cm1156.9901.80.70.50.15.40.50.620.0050.36V26D, 3 cm3157.0602.40.80.60.28.30.50.040.481.47V28, 1 cm7.021.80.80.80.26.80.60.0330.7V28, 36 cm7.143.11.410.524.90.80.4317.8Cape CodSOLUTION_SPREAD-units umol/LDescriptionNumberTemppHO(0)CaMgNaKC(4)ClS(6)FeMnPBackground145.625029312001028140860.642.3343 6/18/966.4804832352202272125915932965719.4105Sierra SpringSOLUTION_SPREAD-units mmol/LDescriptionNumberTemppHO(0)CaMgNaKAlkalinityClS(6)SiEphemeral Spring6.20.0780.0290.1340.0280.3280.0140.010.273Perennial Spring6.80.260.0710.2590.040.8950.030.0250.41Norman, OKSOLUTION_SPREAD-units mg/LDescriptiontemppHO(0)CaMgNaKAlkalinityClS(6)BrSiFe(2)MnSrBaN(5)N(-3)DOCas HCO3as NO3as NH4MLSNPD -616.67.010.0416652.691.82.5626180.98113.60.79318.600.131.941.060.140.052.12.9MLS38-6ND6.780.1151423260614.426421026.60.17.53635.9019.300.909.877.123.4815.0158.7MadisonSOLUTION_SPREAD-units mmol/kgwDescriptiontemppHO(0)CaMgNaKC(4)ClS(6)S(-2)Fe(2)Carbon-13SO4-Sulfur-34H2S-Sulfur-34Carbon-14Recharge9.97.51.21.010.020.024.30.020.1600.001-79.7-52.3Mysse flowing well636.6111.284.5431.892.546.8717.8519.860.260.0004-2.316.3-22.10.8Tar CreekSOLUTION_SPREAD-units mg/LDescriptiontemppHpeCaMgNaKAlkalinityClSAlCdCuFePbMnZnAdmiralty16155.73.4490250896.52602832001.40.013000.045.3150SW site 81730311.1420110463.60821003.70.0020.008540.145.2100CarbonpHm_CO2m_HCO3-m_CO3-249.96E-044.47E-062.15E-1259.57E-044.28E-052.04E-1066.89E-043.11E-041.52E-0871.80E-048.20E-044.12E-0782.13E-059.74E-044.92E-0692.08E-069.50E-044.83E-05101.42E-076.57E-043.43E-04113.29E-091.54E-048.46E-04123.31E-111.61E-059.84E-04pHCm_CO2m_HCO3-m_CO3-266.34E-034.34E-032.00E-031.04E-0772.43E-034.34E-042.00E-031.04E-0682.03E-034.29E-051.98E-031.03E-0591.90E-033.90E-061.80E-039.43E-05101.41E-031.98E-079.18E-044.89E-04115.19E-041.77E-098.22E-054.37E-04Carbonm_CO2m_HCO3-m_CO3-2peRedoxCm_CO2m_HCO3-m_CO3-2UsefulMinData in mmmo/kgwSolutionFe(2)Fe(3)S(6)S(-2)PyriteGoethite10.740.2611.00E-64-929.721NA11.00E-64-92NA3NA111.00E-64NA10.340.740.261NANA9.750.840.16NA1.00E+00-289.561111.00E-68-9810.3SWMixUseful MineralsCarbonatesPhosphatesCO2(g)CO2HydroxyapatiteCa5(PO4)3OHCalciteCaCO3VivianiteFe3(PO4)2DolomiteCaMgCO3OxyhydroxidesSideriteFeCO3Fe(OH)3(a)Fe(OH)3RhodochrositeMnCO3GoethiteFeOOHSulfatesGibbsiteAl(OH)3GypsumCaSO4BirnessiteMnO2CelestiteSrSO4ManganiteMn(OH)3BariteBaSO4AluminosilicatesSulfidesSilica gelSiO2-2H2OFeS(a)FeSSilica glassSiO2-H2OMackinawiteFeSChalcedonySiO2KaoliniteAl2Si2O5(OH)RedoxEnvfrac_swCalcite_dis_mmolDolomite_dis_mmol0.00E+000.00E+000.00E+002.00E-01-4.74E-011.68E-014.00E-01-6.43E-012.54E-016.00E-01-5.98E-012.49E-018.00E-01-3.77E-011.62E-011.00E+000.00E+000.00E+00RedoxEnv000.20.20.40.40.60.60.80.811CALCITEDOLOMITEFRACTION OF SEAWATERMMOL DISSOLVED00-0.473520.1681-0.64250.25353-0.597830.24851-0.376520.1616500SO4ReducepHH2MethanicSulfidicPost-oxicOxic00.00E+003.30E+005.05E+002.03E+012.08E+011-1.00E+002.30E+003.93E+001.93E+011.98E+012-2.00E+001.30E+002.77E+001.83E+011.88E+013-3.00E+002.99E-011.56E+001.73E+011.78E+014-4.00E+00-7.01E-013.13E-011.63E+011.68E+015-5.00E+00-1.70E+00-9.36E-011.53E+011.58E+016-6.00E+00-2.72E+00-2.18E+001.43E+011.48E+017-7.00E+00-3.79E+00-3.39E+001.33E+011.38E+018-8.00E+00-4.91E+00-4.55E+001.23E+011.28E+019-9.00E+00-6.04E+00-5.68E+001.13E+011.18E+0110-1.00E+01-7.18E+00-6.80E+001.03E+011.08E+0111-1.10E+01-8.39E+00-7.93E+009.28E+009.78E+0012-1.20E+01-9.64E+00-9.05E+008.28E+008.78E+0013-1.30E+01-1.09E+01-1.01E+017.28E+007.78E+0014-1.40E+01-1.22E+01-1.12E+016.29E+006.79E+0000.00E+001-1.00E+002-2.00E+003-3.00E+004-4.00E+005-5.00E+006-6.00E+007-7.00E+008-8.00E+009-9.00E+0010-1.00E+0111-1.10E+0112-1.20E+0113-1.30E+0114-1.40E+0103.30E+0012.30E+0021.30E+0032.99E-014-7.01E-015-1.70E+006-2.72E+007-3.79E+008-4.91E+009-6.04E+0010-7.18E+0011-8.39E+0012-9.64E+0013-1.09E+0114-1.22E+0105.05E+0013.93E+0022.77E+0031.56E+0043.13E-015-9.36E-016-2.18E+007-3.39E+008-4.55E+009-5.68E+0010-6.80E+0011-7.93E+0012-9.05E+0013-1.01E+0114-1.12E+0102.03E+0111.93E+0121.83E+0131.73E+0141.63E+0151.53E+0161.43E+0171.33E+0181.23E+0191.13E+01101.03E+01119.28E+00128.28E+00137.28E+00146.29E+0002.08E+0111.98E+0121.88E+0131.78E+0141.68E+0151.58E+0161.48E+0171.38E+0181.28E+0191.18E+01101.08E+01119.78E+00128.78E+00137.78E+00146.79E+00SO4Reduce0000011111222223333344444555556666677777888889999910101010101111111111121212121213131313131414141414H2MethanicSulfidicPost-oxicOxicpHpe03.30135.05420.28520.785-12.2993.929419.2819.78-21.29882.774918.2818.78-30.298771.55817.2817.78-4-0.701450.3128416.2816.78-5-1.7036-0.9360815.2815.78-6-2.7214-2.180514.2814.78-7-3.7943-3.393813.2813.78-8-4.91-4.547312.2812.78-9-6.0365-5.676211.2811.78-10-7.182-6.801610.2810.78-11-8.3865-7.92689.289.78-12-9.6361-9.05018.288.78-13-10.911-10.1387.28057.7805-14-12.21-11.1556.28616.7861Sheet1reactionO(0)C(4)C(-4)Fe(3)Fe(2)S(6)S(-2)mackinawited_mackinawite04.05E-041.09E-030.00E+000.00E+000.00E+001.46E-020.00E+000.00E+000.00E+001.00E-041.65E-041.19E-030.00E+002.57E-084.45E-181.46E-020.00E+000.00E+000.00E+002.00E-040.00E+001.29E-032.42E-392.52E-085.09E-051.46E-029.39E-360.00E+000.00E+001.00E-020.00E+001.11E-025.97E-133.58E-082.02E-031.02E-022.31E-104.46E-034.46E-032.00E-020.00E+002.11E-021.75E-123.38E-083.63E-035.56E-031.93E-109.06E-039.06E-033.00E-020.00E+003.11E-021.16E-113.38E-085.52E-039.98E-041.60E-101.36E-021.36E-024.00E-020.00E+003.83E-022.72E-035.82E-081.44E-026.76E-133.41E-111.46E-021.46E-025.00E-020.00E+004.37E-027.34E-035.60E-081.86E-022.34E-132.89E-111.46E-021.46E-02Sheet1O(0)C(4)C(-4)Fe(3)Fe(2)S(6)S(-2)mackinawiteCH2O REACTED, IN MOLESMOLESSheet2SOLUTION_SPREAD-units mol/kgwDescriptionNumberTemppHpeCaMgNaClCSAsO2(g) -0.7chargeuMol/kgwbrine1255.71340.46550.16095.4026.6420.003960.0047250.05SOLUTION_SPREAD-units mol/kgwDescriptionNumberTemppHpeCaMgNaClCSO2(g) -0.7charge20xRainwater0254.640.1920.0360.1230.1340.0110.235solnpHClNaCaAsm_Hfo_wOH2+m_NaXm_CaX2m_MgX2Calcited_CalciteDolomited_Dolomite19.321750.000134010.0117530.0000131870.00000183220.00862530.767840.0791310.0369840.071892-0.00161551.5798-0.0004752529.218020.000134010.0158090.0000138920.000001220.00870080.837850.0552760.0258340.082082-0.000577121.584-0.0005064638.464780.000134010.0309990.0000385610.00000007380.0102840.850880.0508360.0237590.08441-0.00167771.586-0.001480447.319310.0001340.0896590.000285160.00000000230.01510.867620.0451090.0210830.08744-0.00375121.5887-0.003339256.205820.000133850.312830.00309930.00000000060.0275640.89150.0365750.0170940.091983-0.00801721.5927-0.007319265.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.6075.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.6085.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.6095.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.60105.34966.6425.4020.464280.000000050.0629290.935460.0219890.0102770.1-01.60solnpHClNaCaAsm_Hfo_wOH2+m_NaXm_CaX2m_MgX2Calcited_CalciteDolomited_DolomiteAs(ug/L)19.321751.34E-041.18E-021.32E-051.83E-068.63E-037.68E-017.91E-023.70E-027.19E-02-1.62E-031.58E+00-4.75E-041.37E+0229.218021.34E-041.58E-021.39E-051.22E-068.70E-038.38E-015.53E-022.58E-028.21E-02-5.77E-041.58E+00-5.06E-049.14E+0138.464781.34E-043.10E-023.86E-057.38E-081.03E-028.51E-015.08E-022.38E-028.44E-02-1.68E-031.59E+00-1.48E-035.53E+0047.319311.34E-048.97E-022.85E-042.26E-091.51E-028.68E-014.51E-022.11E-028.74E-02-3.75E-031.59E+00-3.34E-031.70E-0156.205821.34E-043.13E-013.10E-035.85E-102.76E-028.92E-013.66E-021.71E-029.20E-02-8.02E-031.59E+00-7.32E-034.38E-0265.34966.64E+005.40E+004.64E-015.00E-086.29E-029.35E-012.20E-021.03E-021.00E-01-7.03E-121.60E+003.85E-123.75E+0075.34966.64E+005.40E+004.64E-015.00E-086.29E-029.35E-012.20E-021.03E-021.00E-01-7.03E-121.60E+003.85E-123.75E+0085.34966.64E+005.40E+004.64E-015.00E-086.29E-029.35E-012.20E-021.03E-021.00E-01-7.03E-121.60E+003.85E-123.75E+0095.34966.64E+005.40E+004.64E-015.00E-086.29E-029.35E-012.20E-021.03E-021.00E-01-7.03E-121.60E+003.85E-123.75E+00105.34966.64E+005.40E+004.64E-015.00E-086.29E-029.35E-012.20E-021.03E-021.00E-01-7.03E-121.60E+003.85E-123.75E+00pHCell numberpHClCell numberCl, mol/kgwAs(ug/L)Cell numberAs, ug/L

ADVECTION 1. Answers
Ca, Mg exchange for NaCalcite, dolomite dissolvepH > 9As > 100 ug/L
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Phreeqc For Windows

PHREEQCPP

ADVECTION 1. Answers

1. Cl is a square wave, low concentrations in first 75 cells, high concentrations in last 25 cells.

2. pH ~7.5 in first cell, pH is > 9 for 50 cells, decreases to < 5.5 by cell 70, up to constant 5.6.

3. Arsenic > 10 ug/L when pH is above 8.5.

TRANSPORT
Cell lengths
Velocity=length/time step!
Dispersivities

TRANSPORT
Boundary conditionsFlow directionDiffusion coefficientHeat

TRANSPORT
Stagnant cells/dual porosity
-One stagnant cell

-Multiple stagnant cells

TRANSPORTCharge-Balanced Diffusion

TRANSPORT

-multi_d true 1e-9 0.3 0.05 1.0

SOLUTION_SPECIES

H+ = H+

log_k 0.0

-gamma 9.0 0.0

-dw 9.31e-9
Multicomponent diffusiontrueDefault tracer diffusion coefficient1e-9 m2/sPorosity0.3Minimum porosity0.05
(Diffusion stops when the porosity reaches the porosity limit)
Exponent of porosity (n) 1.0.
(Effective diffusion coefficientDe = Dw * porosity^n)
-dw is tracer diffusion coefficient in SOLUTION_SPECIES
R

x

c

v

x

c

D

t

c

+

+

=

2

2

SOLUTION_SPREAD

-units mol/kgw



brine1255.71340.46550.16095.4026.6420.003960.0047250.05

SOLUTION_SPREAD

-units mmol/kgw


O2(g) -0.7 charge

20xRainwater0254.640.1920.0360.1230.1340.0110.235

1.00E-06

1.00E-05

1.00E-04

1.00E-03

1.00E-02

1.00E-01

1.00E+00

1.00E+01

020406080100120

Cl

Na

Ca

m_NaX

m_CaX2

As(ug/L)

0.00E+00

1.00E+02

2.00E+02

3.00E+02

4.00E+02

5.00E+02

6.00E+02

020406080100120

As(ug/L)

5

6

7

8

9

10

0246810

Cell number

pH

pH

0

1

2

3

4

5

6

7

0246810

Cell number

Cl, mol/kgw

Cl

0

50

100

150

0246810

Cell number

As, ug/L

As(ug/L)

Documents

Transport