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PHREEQC Manual

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1. 20 1 10 1 20 10
2. diffuse_layer diffuse_layer Borkovec and Westall 1983 1T ET Ke
3. phases 1 EE KURAMA I balances F 5 pH
4. j 1 0 d x CC REACTION TEMPERATURE 1 55 8 dl KINETICS REACTION
5. Line 3 Fe OH 3 a AW 0 101 mol KIA FAL equilibrium phase or kinetic reactant J4 amp Jv H j equilibrium phase ft EQUILIBRIUM_PHASES kinetic_reactant equilibrium_phase e k sites_per_mole mol mol specific_area_per_mole m2 mol 0 m2 mol Line 4 no edl n0_edl
6. Line 0 SOLID SOLUTIONS 1 Two solid solutions Line 1a CaSrBaSO4 4 greater than 2 components ideal Line 2a comp Anhydrite 1 500 Line 2b comp Celestite 0 05 Line 2c comp Barite 0 05 Line 1b Ca x Mg 1 x CO3 4 Binary nonideal 3 comp1 Calcite 0 097 Line 4 comp2 Ca 5Mg 5CO3 0 003 Line 5 temp 25 0 6 tempk 298 15 Line 7 Gugg nondim 5 08 1 90 Optional definitions of excess free energy parameters for nonideal solid solutions Line 8 Gugg kj12 593 4 70 Line 9 activity coefficients 24 05 1075 0 0001 0 9999 Line 10 distribution coefficients 0483 1248 0001 9999 Line 11 miscibility gap 0 0428 0 9991 Line 12 spinodal gap 0 2746 0 9483 Line 13 critical point 0 6761 925 51 Line 14 alyotropic point 0 5768 8 363 Line 15 Thompson 17 303 7 883 Line 16 Margules 0 62 7 6 Line 0 SOLID SOLUTIONS 7 4 number 2 description SOLID_ SOLUTIONS SOLID SOLUTION 1 Gaunber 1
7. Line 0 SOLUTION MASTER SPECIES Line la 1 0 1 008 1 008 Line 1b H 0 H2 0 0 1 008 Line 1 5 504 2 0 0 504 32 06 Line ld S 6 504 2 0 0 504 Line 1e 5 2 1 0 5 Line 1f Alkalinity CO3 2 1 0 Ca0 5 CO3 0 5 50 04 Line 0 SOLUTION_MASTER_SPECIES Line 1 ANAS element name ZZ master species M E alkalinity 3 TX Ceram formula weight or formula ALIA Fite gram formula weight of elemen element name7 0 Cnaster species7
8. 1 0 m0 m0 Line 5 parms list of parameters List ofparamelers PARM Basic PARM 71 PARM 2 parms p arms parameters p arameters Line 6 tol tolerance iolerance moles
9. PBR IB diffuse_layer 510 8 FP only_counter_ions
10. PHREEQC SOLUTION_SPECIES logk 0 S04 2 04 2 SO4 2 log 0 0 SOLUTION_SPECIES log k 0 0 SOLUTION_SPECIES HS S04 2 9H 8e HS 4H20 logK 33 65 SOLUTION_MASTER_SPECIES g8ram formula weight formula mg L NO3
11. 4 range range force range ranges r anges maximum 1000 1000 Line 10 minimal
12. ELT P f ATI ANG F log EB B range 48
13. 2 a temp_retardation_factor print_cells print frequency print_cells print_cells print_frequency print_modulus
14. Crime step cells shifts cells is 5 25 Cshifts x time step gt 6m 4 1 1 2 cells 1 cells cel1s 2 cells 7 0 1 x 1 EF E
15. 6 Helgeson 1969 5 Parkhurst 1980 PHREEQC of Ao i 21 PHASES Robie 1978 PHREEQC
16. B4charge JA JTHBS AA phase name xe saturation index 0 0 8 8072 2 name ff value V XE TE fd uncertainty limit isotope isotope i sotope BF name SOLUTION_MASTER_SPECIES ff value AME LEME uncertainty limit XNA E E REER EMR AAEE SOLUTION INVERSE_MODELING INVERSE_MODELING isotopes Line 9 7K water Z g mass
17. Basic PUT and GET TIME calcite line 140 pyrite line 50 TIME KINETICS ADVECTION TRANSPORT SAVE line 200 Plummer 1978 R k H k CO aq Plummer A ks QO k1 Kk2 K3
18. jSAVE SAVE SAVE SAVE KINETICS SAVE USE i
19. le 8 tol t ol Line 7 steps list of time steps list of time sieps steps 0 100 200 300 INCREMENTAL_REACTIONS 100 300 600 1 0 steps or s teps Line 8 step_divide step_divide step_divide 1 0 time step step_divide time step 0 time step step_divide time step step_divide time step step_divide 0 st
20. reset Basic steps 0 USER_PUNCH 11 4 mol kgw pH
21. solution 10 1 2 SUREFACE 1 Surfa Surfb Surfa urfa_w Surfa s Surfa Surfb SURFACE 3 Surfc EQUILIBRIUM_PHASES 3 Fe OH 3 a Surfc_w Surfc_s
22. PHREEQC TRANSPORT I Lin Lin 10 OT FPF WN FO 0 00 000000 0 line 0 ADVECTION ADVECTION cells 5 shifts 25 time step 3 15e7 seconds 1 yr initial_time 1000 print_cells 1 3 5 print_frequency 5 punch_cells 2 5 punch_frequency 5 warnings false ADVECTION line 1 cells cells Cell cells c ells cells 0 line 2 shifts shifts shifts shifts sh ifts shifts
23. master species SOLUTION_SPECIES W E alkalinity gram formula weight formula TEN HAD FAH gram formula weight of elemen x 3 3E2H W zi 3x l4 Je 3E Line 1
24. REACTION_TEMPERATURE KINETICS REACTION REACTION REACTION 0mol REACTION_TEMPERATURE INCREMENTAL _ REACTIONS 1 2 1 0mol INCREMENTAL_REACTIONS 1 1 0mol 2 2 0mol INCREMENTAL REACTIONS KINETICS PHASES RATES fil REACTION TEMPERATURE REACTION TEMPERATURE
25. Lines 7 16 Glynn 1991 Glynn 1990 dog 8 48 Ca0 5Mg0 5CO3 log K 8 545 logK PHASES lines 7 16 Line 14 alyotropic Guggenheim Guggenheim REACTION_TEMPERATURE TRANSPORT Guggenheim Guggenheim
26. OH name name EQUILIBRIUM_PHASES 3 sites per mole KINETICS 3 sites per mole
27. diffuse_layer 5 10 o diffuse layer no_edl A Hr xf 2 Line Line Line Line 3b Line 2 Fi LIAE diffuse_layer 7N 1 TE Y AI no_edl CPU no_edl
28. 1 0 05 5 2 0 025 2 5 phases SiO2 PHASES EXCHANGE_SPECIES Xo Sed 1 phreeqc dat 9k wateg4f dat FF K PHASES Ks ZAN O0 I
29. MIX 33 1 41 1 mmol L KNO3 1 41 R 2 TRANSPORT 2 0 Im length 4 920K ik cells 0 shifts NaCl NO3 0 lmmol Na EXCHANGE_SPECIES 3600 timest vm 0 1 3600 2 78e 5 m s disp 0 015 0 0 diffc
30. 3 Line 0 GAS PHASE 1 5 Air Line 1 fixed volume Line 2 equilibrium with solution 10 Line 3 volume 1 0 Line 4a CH4 g Line 4b CO2 g Line 4c 02 g Line 4d N2 g 3 Line 0 GAS_PHASE number description AJH GAS PHASE number m n m n m n 1 description Line 1 fixed_ volume fixed_volume
31. E M EE ARE RR pH logPCO CO A 7 297 2 00 0 00 1 976 1 646 B 8 220 3 38 76 2 41 C 7 351 2 23 10 52 D 7 056 1 98 00 00 15 71 7 935 E 7 442 2 31 00 73 040 16 3 A 2 2 0mmol 2 0mmol RUTAS 0 EHRE H FP C02 ho Eb KAE 1 6mmol B 3 38 3 5 ESTER 0 76 2 23
32. j PHREEQC dm PHREEQC Fe2 Fe3 Singer and Stumm 1970 Fe2 2 91e 9 1 33e12a ou P m Fe2 SOLUTION _ MASTER SPECIES t aOH mFe2 atm pH Fe3
33. RATES Line 2 4 TX C formula list of formula R stoichiometric coefficient PHASES b formula fformula formula line 2a
34. dump or du mp ARTS AI phreeqc dmp Line 18 dump frequency dump modulus dump_frequency dump_frequency dump_f requency dump_modulus dump_modulusX ine Fh BOE BUOY Z Ja FET EDA TERE AS TRE shifts 2 1 Line 19 dump restart shift number dump file dump_restart dump_restart dump_r estart shift number PHREEQC 1 Line 20 warnings True or False warnings
35. 100 CPU 10 270 20 732 Pentium I 133 MHz 200 600 10 BIOMASS gil 16 Sierra Sierra Nevada Garrels Mackenzie 1967 ETPATH Plummer 1991 1994
36. C 4 C 4 S SOLUTION SPECIES A 5 3 0 3 C02 CH4 2 NH3 LOG PARTIAL PRESSURE IN ATMOSPHERES BUBBLE FORMS FIXED VOLUME 22 5 LITERS DE OF mas N FIXED PRESSURE 1 1 ATMOSPHERES 0 01 0 1 ORGANIC DECOMPOSITION IN MOLES 0 7 GEH bRUD 7 CH2O NH3 0 07 1 C02 10 1 5 pH 7 pe 4 temperature 25oC SOLUTION EQUILIBRIUM PHASES SAVE 26 SELECTED_OUTPUT ex7 sel
37. X Y Z Line 2 X 1 3mol X 0 3 0 2 0 5Smol Y EQUILIBRIUM_PHASES 10 10 m EQUILIBRIUM_PHASES 10 CaY2 0 165m Y 0 33m 0 165x2 0 165 EXCHANGE_SPECIES EQUILIBRIUM_PHASES
38. 1 Line Line Line Line Line Line Line Line la 2a 3a 4a 5a 6a lb 3b Line 0 KINETICS 1 Define 3 explicit time steps Pyrite formula Fes2 1 0 FeAs2 0 001 M 1 3 M0 1e 3 parms 3 0 0 67 5 0 11 tol 1e 9 Calcite m 7 e 4 Line Line Line Line Line Line Line Line Line Line Line 1 4b m07 e 4 5b parms5 0 0 3 6b tol1 e 8 le Organic_C 2c formula CH20 NH3 0 1 0 5 3c M5 e 3 4c m05 e 3 6c tol1 e 8 7 steps 100 200 300 seconds 8 step divide 100 9 runge kutta 6 Line 0 274 5 number TAzf description KINETICS umber m n m n m n M descriprion7 Line 1 KHE rate name ERAF RATES
39. USE INVERSE MODELING SAVE solution SOLUTION SPECIES SOLUTION MASTER SPECIES and USE solution SOLUTION SPREAD SOLUTION_SPREAD SOLUTION SOLUTION_SPREAD SOLUTION SOLUTION SOLUTION_SPREAD Ae Line 0 SOLUTION S 4 st indicates the tab character Line 1 temp 25 Line 2 ph7 1 Line 3 pe4 Line 4 redox 0 0 0 2 Line 5 units mmol kgw Line 6 density 1 Line 7 water 1 0 Line 8a isotope 34S 15 0 1 0 Line 8b isotope 13C 12 0 Line 9 isotope_uncertainty 13C 1 0 Line 10 Number t 13C t uncertainty t pH t Ca t Na t Cl t Alkalinity t Description Line 11 t
40. r 0 01m De 3 e 10 m2 s 1 fr 1 0 21 6 8e 6s 1 m 0 3 stag 0 1 PHREEQC m im 1 20 22 41 NaC 10 Immol KNO3 L 0 TRANSPORT 1 20 punch_cells 10 punch_frequency SELECTED_ OUTPUT USER_PUNCH
41. NETPATH Plummer 1991 1994 PHREEQC NETPATH PHREEQC 1 NETPATH C 14 PHREEQC 2 NETPATH PHREEQC 2 PHREEQC 1 Charlton 1997 PHREEQC 2 PHREEQC forWindows V E A Post written commun 1999 http www geo vu nl users posv phreeqc html f HIPHREEQ C ID TNETPATHII zi PHREEQC
42. U 4 PHASES 4 6 ERE U 4 12 1 Input file exl Output file exl out Database file phreeqc dat SOLUTION MASTER SPECIES SOLUTION SPECIES PHASES EXCHANGE MASTER SPECIES EXCHANGE SPECIES SURFACE MASTER SPECIES SURFACE SPECIES RATES END Reading input data for simulation 1 SOLUTION 1 SEAWATER FROM NORDSTROM ET units ppm pH 8 22 pe 8 451 density it d tem Pados 909 o C 3 Ca Mg 1291 8 Na 0 399 1 AL 1979 Fe 0 002 Mn 0002 pe Si 28 Cl 19353 0 Alkalinity 141 682 as HCO3 S 6 2112 0 5 0 29 as NO3 3 0 03 as NH4 U 3 3 ppb N 5 NC3 0 0 1 0 02 g 0 7 SOLUTION MASTER SPECIES U 0 4 0 0 238 0290 238 0290 U 4 U 4 0 0 238 0290 U 5 002 0 0 238 0290 U 6 002 2 0 0 238 0290
43. H PHASES 1 Line 0 GAS_PHASE number GAS_PHASE Zi 0 316 Line 0 GAS PHASE 1 5 Air Line 1 fixed pressure Line 2 pressure 1 0 Line 3 volume 1 0 Line 4 temperature 25 Line 5a CH4 g 0 0 Line 5b CO2 g 0 000 Line 5c O2 g 0 2 Line 5d N2 g 0 78 description Fo number m n m BRA description Line 1 fixed_pressure fixed_pressure fixed_pressure fixed_volume fixed_pressure 27 pressure pressure
44. 0 8 Cl FIRST ORDER EXCHANGE APPROXIMATION mers Na FIRST ORDER EXCHANGE APPROXIMATION Cl FINITE DIFFERENCE APPROXIMATION Na FINITE DIFFERENCE APPROXIMATION 0 7 e wo e MILLIMOLES PER KILOGRAM WATER e e e nm 0 1 0 0 0 0 0 5 DISTANCE 0 IN METERS 1 5 2 0 13 14 PHREEQC 4 Parkhurst 1996 Oklahoma 77K E I Hj pH pH 8 5 9 2
45. 1 2 logK EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES Line 0 EXCHANGE 10 Measured exchange composition Line 1a CaX2 0 3 Line lb MgX2 0 2 Line 1c NaX 0 5 Line 2a CaY2 Ca Montmorillonite equilibrium phase 0 165 Line 2b NaZ Kinetic clay kinetic reactant 0 1 1 Line 0 3 EXCHANGE 7 4 number Jf description EXCHANGE umber2 m n m mn m n WS A TH description 34 3 7 Line 1 46 725 I exchange
46. 1 2 Lines 1 2 CaX2 MgX2 NaX TES Lines 2 VE be ACEI RCA BE AR FEAT Line 2 Lines 2
47. X TR DX H X j TOT water kg TIME TOT Fe 3 initial_time C time step TOTAL TIME ES m LEN Basic PRINT PRINT RATES
48. time_step KINETICS 6 0 5 cells Vit AIF AY Ly a TOTAL_TIME time step 2 STEP_NO 2
49. 0 1mol step_divide bad OK step_divide step_ divide Line 9 runge kutta 1 2 3 or 6 1 2 3 or 6 6 6 1 2 3 tolerance 5 Runge Kutta 6 5
50. line 1 10 0mol Line 1 270 Line la PHASES pH Line le HCl pH 0 5 pH_Fix H H log 0 0 HC1l pH 5 0
51. temp tempc tempk Eb gugg_nondim activity_coefficients distribution_coefficients miscibility_gap spinodal_gap alyotropic_point anp margules FJ temp tempc or t empc 7j298 15 Line 7 Gugg_nondim a0 a1 Gugg_nondim Guggenheim Guggenheim gugg_nondimensional parms g ugg_nondimensional p arms a0 Guggenheim ca0 0 0 a0 Guggenheim al 0 0 Line 8 Gugg_kJ 20 g1 Gugg_kJ KJ mol Guggenheim gugg kJ X gugg
52. KINETICS REACTION REACTION_TEMPERATURE KINETICS INCREMENTAL_REACTIONS ADVECTION PHASES RATES REACTION TRANSPORT MIX Line 0 MIX2 Mixing solutions 5 6 and 7 Line 1a 5 1 1 Line 1b 6 0 5 Line 1c 7 0 3 Line0 7R 4 MIX 474 number ZZzf Cdescription MIX nzaper
53. pressure pressure 0 E 0 0 pressure 2 2 Line 0 GAS_PHASE 2 number Line 0 GAS PHASE 1 5 Air Line 1 fixed volume Line 2 volume 1 0 Line 3 temperature 25 0 Line 4a CH4 g 0 0 Line 4b CO2 g 0 000316 Line 4c O2 g 0 2 Line 4d N2 g 0 78 ih description GAS_PHASE
54. 10C 10D 0 005mol 0 8579 10 1 0 11 PHREEQC Appelo Postma 10 13 p 431 434
55. INCREMENTAL REACTIONS KINETICS keyword INCREMENTAL _REACTIONS false KINETICS steps 0 i CPU INCREMENTAL_REACTIONS il i 0 0 INCREMENTAL REACTIONS steps Line 0 Line 0 INCREMENTAL REACTIONS CE zCf x tr KINETICS false INC
56. SAVE 1 7 TT 1 2 C pm Hf SAVE 3 MIX 1 0 7 0 3 0 0 7 0 3 1 7 0 2 3 0 10kg 1 7 0 2 3 0 0 7 0 3 1kg
57. shiftxtime step shift shiftxtime step 1 271 Line 3 Hj H ZP time step E ZF time step time_step shift timest t imest time_step or t ime_step 0 Line 4 flow_direction forward back diffusion only 11 27 8577 Ih C flow direction XE X 2552 1 77 8 nT325 H direction flow flow direction dir ection zX f low direction forward back diffusion_only 1 forward fforward 2 back b ackward 3 diffusion_only dfiffusion_only or n o_flow Line 5 boundary_conditions first Zr Clas
58. tol 1 step_divide 1 step_divide EW step_divide le 6 1 micromole lmicromole CPU Basic PUT GET PUT RATES USER_PRINT USER_PUNCH
59. 2 1 0mol 2 Line 0 REACTION 5 add sodium chloride and calcite to reaction solution Line la NaCl 2 0 Line lb Calcite 0 001 Line 2 1 0 moles in4 steps 2 Line 0 2 REACTION 4 number 2828 description 1 Line 1 JIMS FECES F ztphase name or formula JAX It Atr E relative stoichiometry 1 Line 2 K Z reaction amount fi7 units in steps reaction amount in steps 2 1 in sieps in INCREMENTAL_REACTIONS 0 25mol 0 3mol 0 75 1 0 INCREMENTAL_REACTIONS 0 25mol 2 Wak
60. correct_disp Transport in Dual Porosity Media dual porosity TRANSPORT MIX
61. INCREMENTAL _ REACTIONS 1 0 25mol 0 5mol 0 75 1 0 INCREMENTAL_REACTIONS 0 25mol 0 5mol 0 75mol 1 0mol 2 3Smol HELL Cunits
62. PAY ppt 1 micro ppm xz ppb mmol kgw Line 6 WE density density density density kg L 3 amp Celement list Z concentration fz units as formula or gfw Line 7 glcm3 i dens or d ensity 1 0 gfw redox couple Csaturation index element list2 477 units It dine 7g Wee line 5 line 5 mmolkgw as formula eI EE TEphreeqc datRlw
63. Plummer 1994 6 PHREEQC Parkhurst 1997 Plummer i Plummer 1990 Mysse Flowing 3 24 meq kgw 5 ER d E BR tten commun 1996 8 13C 100 PpH 7 0 2 3 34S 9 7 16 3
64. I Glynn arkhurst 1992 250C 107 2 1 K oco 10599 fliGuggenheim 2 X a0 23 43 5al 1 82 Plummer Busenberg 1987 29 T SOLID_SOLUTIONS Guggenheim 0 1 PHASES 1 1 f 1
65. Mg 22700 16500 NETPATH C C NETPATH C NETPATH 16500 13000 NETPATH C PHREEQC 6 C 54 Madison C 14 pmc 8 C
66. REACTION SOLUTION _ MASTER_SPECIES SOLUTION_ SPECIES HU Amm ou NH3 NC3 AmmH3 AmmH4 N Amm N Amm 18 4 1 2 20 3 20 kg 1 000 0 05002 1 000 u mol 6 657 6 657 133 1 u mol kg 6 657 133 1 133 1 N 5 u mol kg 16 9 160 1 160 1 IN 0 u mol kg 0 475 1 475 1 EXIN 3 u mol kg 7K 14 8 0 0 9 21 9 37 9 37 19 02 19 35 19 35 5 35 2 91 2 91 5 Zi E
67. k Morel 1990 8 XS f fE 0 1m 10 7 10 4 PH SURFACE Hfo Hfo Hfo w Hfo _s AUR AMAR LHI dia 1 Hfo 27 8 TITLE Example 8 Sorption of zinc on hydrous SURFACE SPECIES Hfo sOH log
68. SAVE 3 4 7 10 14 EXCHANGE EQUILIBRIUM PHASES GAS PHASE SELECTED OUTPUT SOLID SOLUTIONS SOLUTION SURFACE and USE USE USE KINETICS REACTION REACTION TEMPERATURE MIX Line 0a USE equilibrium phases none Line 0b USE exchange 2 Line Oc USE gas_phase Line 0d USE kinetics 1 Line 0e USE mix 1 Line 0f USEreaction 2 Line 0g USEreaction temperature 1 Line 0h USE solid solution 6 Line 0i USE solution 1 Line 0j USE surface 1 Line 0 USE ZCAZ keyword number or none USE KEF keyword 107 2E B amp B X104 2E BE rfj equilibrium phases exchange gas phase kinetics mix reaction reaction temperature solid solutions solution surface number
69. PHREEQC 2 MIX 33 20 20 1 n 22 41 1 20 X
70. 10 equilibrate pressure temperature equilibrate 0 EQUILIBRIUM PHASES PHASES SAVE gas phase and USE gas phase SOLID SOLUTIONS
71. pressure p ressure Line 2 pressure fixed_p ressure m n E AE GEJ pressure Kk VP BJ UHIIIHSZJ 173 1 0atm Line3 A volume 227 volume 2 volume j volume v olume PIR volume 1 0 Line 4 temperature 7 2 temp temperature t emperature temp temperature 5 25 0 Line 5 Qhase name
72. 0 02 2 2 6b 10 10 1 3 5 0 005 10 6d 5 3 6d 10 5 6d 20 Line 7 isotopes isotopes isotopes i sotopes
73. NaX X Na NaX log 0 0 line 2b line 2c log 2NaX Ca 2 CaX2 2Na log log 0 lines 2a 2d log 0 lines 2p 2e 4920 0 Line 3 gamma Debye H ckel a Debye H ckel b gamma WATEQ Debye Hiickel gamma davies gamma WATEQ CTruesdell and Jones 1974 Aze2 Ju 1 ba0 fu y A B ze gamma or g amma Debye Hiickel qa WATEQ ao Debye Hiickel b WATEQ
74. 10 0 3 5 0 Line 13 AN Eg7K 8 uncertainty_water uncertainty_water u_water uncertainty_ water u_ water FER EE FU 270 0 Line 14 mineral_water 2 0 mineral_water mineral_water 7j False mineral_water 3X mine ral water Tr
75. 1 1991 2 3 4molL HAA XT DY 1 6 4 4 0 1 0 2 EA 0 07mol 89 30g L 600m2g 237 14 0 34mol LA JD TITLE Example 14 Transport with equilibrium phases exchange reactions PLEASE NOTE This problem requires database file wateq4f dat SURFACE SPECIES Hfo wOH Mg 2 Hfo wOMg H log k 15 Hfo wOH Ca 2 Hfo wOCa H log k 15 SOLUTION 1 Brine pH 5 713 pe 4 0 02 g 0 7 temp 25 units mol kgw
76. ASe pH log K Nt log H4Si04 t 6 0002 00 1 2524e 01 t 1 8975e 00Nt 8 4212e 00Nt 8 5316e 01Nt 7 3798 00 3 5755e 01Nt 6 3763e 00Nt 2 1823e 00Nt 5 3818e 00 t 4 1360e 00Nt 4 6005 00 5 2614 H00Nt 5 4884e1 HOO t 3 7187e1 H00Nt 3 5536e H00Nt 7 PHREEQC PHREEQC 1 EQUILIBRIUM_PHASES 2
77. 1 2 NETICS 1 Define 3 equal time steps Line 3a M 7 e 4 Line 5a parms 5 0 3 Line 7 steps 300 steps seconds ti 54573 n XtH rk r k 2 Line 0 KI Line la Calcite 2 Line 0 KINETICS numb 1 Line 1 rate name 1 Line 3 m moles 1 Line 5 parms list of para 1 er description meters Line 7 steps total time in steps total time steps steps s teps 1 0 in steps in steps 2 INCREMENTAL _ REACTIONS 100 200 300 INCREMENTAL_REACTIONS INCREMENTAL_REACTIONS
78. SOLUTION_MASTER_SPECIES 50 04 g eq redox couple a 1 2 1 redox couple
79. 1 water 1 water 0 5 1 mol kgw NaCl 0 5mol Na Cl 0 5kg 1kg INVYERSE_MODELING SOLUTION INVERSE_MODELING SOLUTION S SAVE
80. 8 Basic 9 8 PHREEQC Basic PHREEQC ALK CELL_NO TE TRANSPORT ADVECTION CHARGE BALANCE pisi TRANSPORT ADVECTION 99 EQUI Calcite PUT 1 0 PUT Basic PUT
81. FP 1mol K FELDSPAR GIBBSITE Log ae fay KAOLINITE Log ah sm 6 25C 6A 6B Robie 1978 22 A F 0 03 190 0mmol 6B 21 A F A F B 6B
82. Line 0a SAVE equilibrium phases 2 Line 0b SAVE exchange 2 Line 0c SAVE gas phase 2 Line Od SAVE solid solution 1 Line 0e SAVE solution 2 Line Of SAVE surface 1 Line 0 EIF SAVE XMS keyword number SAVE KEF keyword gas phase solid solution solution surface equilibrium phasesn H F 7 E exchange equilibrium phases SAC equilibrium equilibria pure phases pure XH number m n m n m n SAVE SELECTED _ OUTPUT SAVE
83. PCO2 10 1 5 wateq4fdat Dzombak Morel N SURFACE_SPECIES 10 END 43 REJI SAVE 37 0 ADVECTION 37 14 5 5 200 200
84. Williamson Rimstidt 1994 R 10 191 157 Pyrite pH Basic 7 7 RATES Basic 14 10 TS RAD moles 0 20 moles 0 30 40 50 TIME 60 200 SAVE SAVE Basic
85. 0 0 15 64 mmol kgw 15 08 0 9645kg CaS04 2H20 5 PHREEQC 57oC 0 0 14 2 gt Beginning of initial solution calculations Initial solution 1 Pure water Solution composition
86. E TION_MASTER_SPECIES d 15 SOLUTION_MASTER_SPECIES SOLU 4 SOLUTION SPECIES TION_MASTER_SPECIES 11 U 4 3 UO2 5 UO2 2 6 SOLUTION_SPECIES 11 5
87. HNta 1 620 1 272H 0 2 424H 0 576CsH O N 3 12H CO 0 424NH PHREEQC Nta 1mol HNta2 C6H7O6N 0 576 mol C5H7O2N C H O N C5H7O2N 4 HNta2 41 41 Nta Nta 1 0 C 3 12 H 1 968 O 4 848 N 424 Monod Nta
88. AIRE SRK PHREEQC Garrels Mackenzie Garrels Mackenzie 1967 PHREEQC 2 5 x HJ TEE EH AE T NETPATH AA PHREEQC NETPATH 49 16 Solution 1 pH Al Alkalinity C 4 C 4 Ca 0 Mg Na 0 0 S 2 S 6 Si Solution 2 pH Al Alkalinity C 4 C 4 Ca 1 H 0 K Mg Na 0 0 SC 2 S 6 Si Solution fractions Solution 1 Solution 2 Phase mole transfers o0 POI Input Delta 200e 000 1 246e 002 000e 000 0 000e 000 280e 004 5 500e 00
89. TRANSPORT SOLUTION 0 flow_direction diffusion_only C flow_direction backward TRANSPORT dump_frequency dump PHREEQC dump_re
90. 20 1kg 1 0 05g 2 molykgw pon 2 3 20
91. Kn TH mE EXCHANGE Y Na Ca PHASES 0 165 Log k logio 0 001 1 mmol kgw Ca SOLID_SOLUTIONS Ca Na T EXCHANGE 1 0 Na Ca Y Lin
92. in steps in I 1 temp temp temp temp steps 1 steps 1 REACTION KINETICS WR TERK REACTION KINETICS REACTION TEMPERATURE INCREMENTAL_REACTIONS REACTION_TEMPERATURE REACTION REACTION_TEMPERATURE in in n n n 1
93. time initial_time initial_time ADVECTION time_step TRANSPORT Line 13 print_cells list of cell numbers print_cells print print_cells or pr int_cells PRINT List ofcell mpers mn m n m n RA cells Line 14 print frequency print modulus print_frequency print frequency print f requency output frequency or o utput frequency
94. 0 0 T XU alternative Zp7071a ppase alernaative ormaxlae phase name alternative formula alternative formula Line lc KAISi308 aliermative formula JIR RIXAH Calternative phase alternative phase AREN Calternative phase 4624 phase name alternative Phase Cpjpase m
95. ADVECTION TRANSPORT 1 Line 0 1 REACTION TEMPERATURE 1 Line 1 15 0 25 035 0 1 Line 0 07 272 REACTION_TEMPERATURE mm m n m n 1 JA AS Line 1 BAK that EF M vA d ERES Po Fri EE RT RE FH TS UR 2 Line 0 1 REACTION_TEMPERATURE 1 Line 1 15 0 35 0 in 3 steps 2 Line 0 J amp JWiiBE REACTION TEMPERATURE 4 A 1 Line 1 Z Zj 2 8 in steps
96. 1 Line 0 REACTION 5 Add sodium chloride and calcite to solution Line la NaCl 2 0 Line lb Calcite 0 001 Line 2 0 25 0 5 0 75 1 0 moles 1 Line 0 Jx W REACTION 47 number T f description REACTION FF umber 1 m n m n m n 1 HE description Line 1 ff d 4 CA LI phase name or formula FIXI iE relative stoichiometry HHE EREZTE phase name or formula PHASES TCIEHESE TT IH relative stoichiometry E NaCl 2000 1 0 Line 2 KHA IZY list of reaction amounts f units
97. pH 9 0 2h molkgw 45 pH 100 pH pH pH Aa ud OL KW CALCILINI MAGNESIUM SODIUM LOG MOLALITY 25 50 r 100 125 150 175 200 PORE VOLUME OR SHIFT NUMBER BLK 14 pH pH 8 0 9 2 pH 7 0 pH
98. Line 2 log_k log K log_k 25 log K log_k logk l og_k l ogk log K 25 log log 0 0 0 0 Line 3 delta h Z4 enthalpy 47 units delta_h 25 delta_h deltah d elta_h d eltah Centhalpy 25 TRECE BUM TRE A 0 0 FLL units JE EET AR PLT DER FR PAR BEET PREP Hoff per mole Line 4 analytical_expression 2 4 A5 analytical expression log KR analytical_expression a_e ae a nalytical_expression a _e a e
99. log y Aze2 0 34 PHREEQC gamma WATEQ Debye Hiickel Davies log K Hoff C analytical expression 17 275 UE PIT SOLUTION SPECIES PHASES no_check SOLUTION_SPECIES
100. m n m n m n 1 Line Line Line 1 solid solution name solid solution name Line 2 comp HEF Mhase name R moles comp Linel comp component or clomponent HUI F phase name PHASES 2 Line 3 compl 172 phase name moles comp1 Line 1 comp1
101. 1990 52 3 52 18 EA Piei TKE pH 0 1 th Tm 34 14C 634S CDT Cafion Diablo Troilite 3 4 Plummer E BELT A ERI Plummer 1990 14 t 252 613C 634S 14C Fe 2 TDIC 513C PDB Pee Dee Belemnite TDIC 13 534S 2 CDT E 5 1 100 1 2 C 9 9 63 0 PH 7 55
102. fiGuggenheim2 2X n 3tHX alyotropic point zX al yotropic point xaly tEalyotropic 53 HJZH 2 28 BEA 2 AE c He log10 XII fEalyotropic 5 2 284 7 9 3 HLETI a1 a2 acommon ion W475 HAMEL 6 15 3 Thompson wg2 wg1 Thompson Thompson Waldbaum wg2 wg7 Guggenheim thompson th ompson wg2 Thompson llWaldbaumZZitwg2 kJ mol fit B Wg1 ThompsonflWaldbaum2 wel kJ mol WARM Line 16 Margules alpha2 alpha3 Margules Margules alpha2 alpha3 Guggenheim Margules Ma rgules alpha2 Margules alpha2 alpha2 Margules alpha2 lines 1 2 3 4 Line 2 Lines 3 4
103. step_divide 100 KINETICS 100 step_divide le 7 ral le 7mol step_divide 100 step_divide le 7 step_divide 10 9 Fe 2 Fe 3 10 pH pH Fe 2 159 pH
104. gt 4de 06 v pH 10 cells Cao 10 cells pH 20 cells Cola 10 celts 3e D6 HNIg 10 cals Co A cells 20 cells HMlta 26 cells MOLIK WATER E m HOURS 15 10 20 Nta pH 16 CoNta 30 40 CoNta Nta 10 Nta Nta Nta Kd CoNta Kd
105. Surf Surfa Surfb Surfc SURFACE_SPECIES log delta_h van t Hoff analytical expression no check SOLUTION SPECIES no check no_check mole_balance PHREEQC 1 no_check 1994 PHREEQC 2
106. 1 0 1 0 range 0 1 2 ie CA
107. Description of solution 0 7 A SEC RC zs END Beginning of initial solution calculations E Solution composition 1 pH pe Total CO2
108. Cl wm A pes TNA Ieee aE ER MII X 19 5 PHREEQC4 FP HE C9 32 FE x 20 20 H j
109. 5 cells S BAAR AS HE shifts KINETICS time_step 1 6 25000 false Ej Bl liz XSELECTED OUTPUTZ JE 3 C USER PUNCHAZ J n Zt 55 AN X PETS n print_cells
110. 7 0 charge Line 3 pe pe Pff charge phase name saturation index pe pe pe pe pe charge phase name fE RFE MAA saturation index pe pe h pe E fnr EJ T fT HRA A W E chargej pe 7 0 pe pe Line 4 redox AETLXE IUE Xf redox couple 2 redox
111. Line 2d log k 4 3 Line 0 SURFACE_SPECIES Line 1 Z A amp Y Association reaction Line 1a Line 2 log_k log K log k 25 log K log_k logk l og_k l ogk log K 25 log K Log 0 0 0 SURFACE_MASTER_SPECIES Surf_w Surf_s Lines 1 2 lines 1a 1c log K 0 0 lines 2a 2c SURFACE_MASTER_SPECIES Surf_w Surf_s
112. True or False PHREEQC 1D warnings warning w arnings warnings Appelo and Postma 1993 1D cells BE
113. NETPATH 46 Garrels Mackenzie 1967 47 46 16 Garrels Mackenzie 1967 pi pH SiO Ca Mg Na K HCL 804 cr Ep
114. H 1 5 P5 Appelo 1994b Py 1 Vs Vs Aq Ac Ag mol kgw Ac 1 0mmolkgw 0 55 0 0 V l Aq Ac 0 55 0 1 0 0 55and Pv 1 55 1 55 1 2 mmol kgw Cl 0 VY
115. fixed_pressure fixed_volume fixed_volume fixed_v olume Line 2 7 equilibrium 2 number equilibrium fixed_volume equil equilibrium e quilibrium equilibrate e quilibrate AF number with solution in line 2 Line 4 phase name phase name PHASES 3 Line 4 equilibrate 10 solution 10
116. 62 0 NO3 SOLUTION SOLUTION_SPREAD as gfw mg LL N 14 N SOLUTION_MASTER_SPECIES SOLUTION SOLUTION_SPREAD SOLUTION S
117. Line 9 isotope_uncertainty name uncertainty_limit isotope_uncertainty uncertainty name uncertainty uncertainty unc ertainty uncertainties nc ertainties isotope_uncertainty 4 isotope uncertainty name uncertainty_limit Line 10 column headings column headings Column headings Lines 1 7 number description uncertainty SOLUTION line 7 mumber SOLUTION
118. 0 25 Line 0d SURFACE number description 1 o SURFACE 1 Neutral surface composition Surf wOH 0 3 660 Surf sOH 0 003 Surfc sOH Fe OH 3 a equilibrium phase 0 001 Surfd sOH Al1 0H 3 a kinetic 0 001 Line 7 surface binding site formula sites specific area per gram mass surface binding site formula VAOHBJE 37r IF e VURICRH Surf_sOH Surf_wOH OH PH Sites DER He AIA specific_area_per_sram m2 g 600 m2 g mass g specific area per gram Wk 0g Line 3 surface binding site formula name equilibrium phase or kinetic reactant sites per mole specific area per mole 1 2 1 2 2
119. Line 2 Line 2a 0 165mol Line 2b 0 1mol F ffr 4H BE 5 ey equilibrium phase or kinetic reactant W equilibrium_phase kinetic_reactant e k equilibrium_phase AC TRA T exchange per mole fE EARTH UE 2 7J BOSE P RO SET BS ELE Cmolmol 1 Line 1
120. fixed pressure GAS_PHASE 3 fixed volume GAS_PHASE GAS_PHASE 0 CH20 NH3 07 SOLUTION_MASTER_SPECIE
121. USE 500 REACTION 5millimoles PRINT USER_PRINT USER_PRINT J er Ke log EN ZET AMARESA reset ji SELECTED_OUTPUT ex10 se REACTION reaction USER_PUNCH 10 10 LOG MOLE FRACTION LOG MOLE FRACTION
122. lmo1 lmol 13 2 TITLE Example 2 Temperature dependence of solubility sm of gypsum and anhydrite SOLUTION 1 Pure water pH 7 0 temp 25 0 EQUILIBRIUM PHASES 1 Gypsum 0 0 1 0 Anhydrite 0 0 1 0 REACTION TEMPERATURE 1 25 0 75 0 in 51 steps SELECTED OUTPUT file ex2 sel si anhydrite gypsum END REACTION TEMPERATURE 51 25oC 75oC EQUILIBRIUM_PHASES SELECTED OUTPUT ex2 sel 5 14
123. SELECTED_OUTPUT ex10 sel reset REACTION reaction USER_PUNCH 10 ADVECTION 10 SOLUTION EXCHANGE TRANSPORT ADVECTION SOLUTION 0 TRANSPORT ADVECTION length T i WIS E AETEC boundary cond 752 1157 5 C flow direction
124. E pe line 4 line 4 pe Ke charge pe charge pH phase name
125. 5 1 2 3 5 PRINT reset false SELECTED_OUTPUT TRANSPORT punch_cells punch_frequency punch_cells print_frequency punch_modulus 5 2 3 4 5
126. Line 1 solutions Solutions list of solution numbers SOLUTION Line 2 uncertainty Af Z 7c uncertainty pH list of uncertainty limits X amp DAG ft sp solutions solutions AAA A c AC if HE 1 sol s olutions eb He Bx RE n 0 02 0 02 4
127. mol L hr ff PHREEQC mol s 1 1kg lkg 10 1 10 1 10 HNta 2 Co_ CoNta_ start Basic end
128. 3 diffuse_layer Zs Zsoln
129. A A x AL A2 A3 A4 AS T IAT log K 2 A AT m A4log T T log IT Line 5 gamma Debye H ckel a Debye H ckel b gamma SEMAINE ABSA WAKA Si Cee nbus 1 log7 0 14 gamma WATEQ Truesdell and Jones 4 f 1974 logy y l Ba04u A B g amma Debye Hiickel a WATEQ ao Debye Hiickel b WATEQ p Line 6 no check no_check mole_balance
130. E 21 6 TITLE Example 6A React to phase boundaries SOLUTION 1 PURE WATER pH 7 0 charge temp 25 0 PHASES Gibbsite A1 OH 3 3 H Al 3 3 H20 log k 8 049 delta h 22 192 kcal Kaolinite A1281205 0H 4 6 H H20 2 H4Si04 log_k 5 708 2 Al 3 delta h 35 306 kcal K mica KA13813010 0H 2 10 H 3 Al 3 3 H4Si04 K log k 12 970 delta h 59 377 kcal K feldspar 1 1308 4 20 4 H Al 3 3 H4Si04 K log k 0 875 delta h 12 467 kcal SELECTED OUTPUT file activities ex6A B sel K H H4Si04 si Gibbsite Kaolinite K mica K feldspar equilibrium Gibbsite Kaolinite K mica K feldspar END TITLE Example 6A1 Find amount of K feldspar dissolved to reach gibbsite saturation USE solution 1 EQUILIBRIUM PHASES 1 Gibbsite Kaolinite K mica K feldspar END 0 0
131. Hfo Dzombak Meorel 1990 Hfo_s Hfo_s Dzombak Morel 1990 0 2mol 0 00Smol 5 33e4m2 mol Fe 89 g Hfo mol Fe lines 1 2 3 4 5 Lines 1 4 5 6 Lines 2 3 Lines 1a 1b 1c
132. OH 7 3 diffuse_layer only_counter_ions n0_edl SAVE USE ADVECTION TRANSPORT ADVECTION SURFACE MASTER SPECIES SURFACE SPECIES SAVE surface TRANSPORT and USE surface 5 SAVE
133. no_edl diffuse_layer no_edl n o_edl no_electrostatic n o_electrostatic Line 5 diffuse layer thickness diffuse_layer 0 diffuse_layer no_edl diffuse_layer d iffuse_layer thickness 10 8 m 100 Line 6 only counter ions only_counter_ions diffuse_layer only_counter_ions only_counter_ions o nly_counter_ions 1
134. stag 1 TRANSPORT PHREEQC 34 13B Em TITLE Example 13B 1 mmol l NaCl NO3 enters column with stagnant zones Explicit definition of first order exchange factors SOLUTION 0 amp mmol l NaCl units mmol l pH 1 0 pe 13 0 026 0 7 Na 1 0 4 Na has Retardation 2 1 0 Cl has Retardation 1 stagnant exchange N 5 1 0 amp NO3 is conservative charge imbalance is no problem END SOLUTION 1 41 Column with KNO3 units mmol l pH 1 0 pe 13 0 02 g 0 7 K 1 0 N 5 1 0 EXCHANGE 1 41 equil 1 X 1 e 3 EXCHANGE SPECIES For linear exchange make KX exch coeff equal to NaX K X KX log k 0 0 gamma 3 5 0 015 END MIX 1 1 93038
135. x7 2 x2 2 Line 12 spinodal_gap x7 x2 spinodal_gap 2 Guggenheim 2 spinodal_gap s pinodal_gap X71 2 x2 2 L Line 13 critical point xcp tcp Nx critical_point Guggenheim 2 critical_point cr itical_point xcp 2 tcp eA RA Line 14 alyotropic_point xaly log10 ZIT alyotropic_point alyotropic 2
136. 2 5 1 1993 C 14 Appelo and Postma HE
137. pH 1 2p mol kgw PH log K pH 15 2 NTA
138. range 0 E UA Cs 0 II mte
139. 6A 6B 6C PHREEQC Helgeson 1970 Wolery 1979 Wolery 1990 EL PHREEQC Basic
140. 18 pe C N S PHREEQC N2 aqg N 0 2 2618
141. lt description SOLUTION qncertainty Line 11 subheadings subheadings Subheadings SOLUTION line 7 as gftw Tabs Line 12 chemical data chemical data SOLUTION line 7
142. 250 280 300 330 350 380 1000 1010 Basic 1500 1560 i 24 6C 6 24 22 22 1 24 6C RATES Basic USER_PRIN
143. 25oC 1 1 1 250C 0 1 Anhydrite Gypsum 0 1 SATURATION INDEX 0 2 532 30 35 40 45 50 55 60 65 70 75 TEMPERATURE IN DEGREES CELSIUS 5 25 B 75C REWA AARRE Phase assemblage EQUILIBRIUM_ PHASES 0 22 1 985mol
144. m n m n 1 Hix scription JHA TEN DA Line 1 temp ZZ temperature temp temperature t emperature temperature 25 Line 2 pH pH Eff charge phase name saturation index pH pH ph PE pH charge pH pPH phase name pH saturation index pH 0 0 WAR pH pH
145. milli m micro u ppm ppb mmokl kgw Line 6 4E BE density 2 density density density or dens density dens density d ensity AE density W REE kg L WAA 1 0kg L Line 7 water mass water water water water w ater
146. 23 PUT GET EXISTS EXISTS PUT RATES Basic USER_PRINT Basic USER_PRINT 23 Basic 20 1 94mol 40 50 TIME 90 110 160 180 200 230
147. Line 0 EQUILIBRIUM_PHASES 1 Define amounts of phases in assemblage Line la Chalcedony 0 0 0 0 Line 1b CO2 g 3 5 1 0 Line lc Gibbsite c 0 0 KA1S1308 1 0 Line 1d Calcite 1 0 Gypsum 1 0 Line 1e pH Fix 5 0 HCl 10 0 Line 0 EQUILIBRIUM_PHASES EQUILIBRIUM EQUILIBRIA PURE PHASES PURE number mrn m n nm n 1 description Line 1 77 HMR saturation index IE EHA TI E thitKalternative formula or alternative phase amount HIF phase name AAF PHASES saturatrTon Idex line la line lb
148. REACTION TEMPERATURE lt REACTION TEMPERATURE JA OERS IR INCREMENTAL_REACTIONS SOLUTION SAVE solution USE solution and USE mix RATES RATES KINETICS Line 0 RATES Line 1a Calcite Line 2a start Basic 1 rem M current number of moles of calcite Basic Basic Basic Basic Basic Basic Basic Basic Basic Basic Basic Basic Basic Basic Basic Basic Basic Basic 2 rem MO number of moles of calcite initially present 3 rem PARM 1 A V cm 2 L 4 rem PARM 2 exponent for M MO 10 si cc SI Calcite 20 if M 0 and si cc 0 then goto 200 30 1 10 0 198 444 0 40 2 10 2 84 2177 0 50 if TC lt 25 then k3 10 5 86 317 0 TK 60 df TC gt 25 then k3 0 1 1 1737 0 TK LO E 80 if MO gt 0 then t M MO 90 if t 0 then t 1 100 area PARM 1 t PARM 2 110 rf k1 A
149. 1 Line 6 print frequency print moldulus print_frequency print_frequency print_f requency output_frequency o utput_frequency print_modulus print_modulus 1 Line 7 punch_cells list of cell numbers punch_cells selected output punch_cells selected output punch punch_cells pu nch_cells selected cells Zk selected c ells list of cell numbers selected output m a
150. KNO3 24C PHREEQC gt 1 0 Cl Bis m i R 3 0 Na H men RSA 12 31 TITLE Example 12 Advective and diffusive transport of heat and solutes Constant boundary condition at one end closed at other The problem is designed so that temperature should equal Na conc in mmol kgw after diffusion EXCHANGE SPECIES Na X NaX log k 0 0 gamma 4 0 0 075 H X HX log k 99 gamma 9 0 0 0 K X KX log k 0 0 gamma 3 5 0 015 SOLUTION O 24 0 mM KNO3 units mol kgw temp 0 Incoming solution OC 7 0 12 0 24 e
151. EQUILIBRIUM_PHASES EXCHANGE GAS_PHASE KINETICS REACTION REACTION_TEMPERATURE SOLID_SOLUTIONS SURFACE stagnant st agnant stagnant_cells 5 ANR BOAR CATA FA A RAO excjpa18ge_joctoj exchange_factor stagnant_cells 1 exchange_factor MIX MIX 0 0 m stagnant_cells 1 0 9 m stagnant_cells 1 0 Line 11 thermal_diffusion temperature retardation factor thermal diffusion coefficient thermal_diffusion
152. reset false tfeaction F simulation state REACTION si gas 15 1 1 1000mmo1 REACTION FP 1 1 atm C02 CH4 N2 NH3 GAS PHASE 26 7 TITLE Example 7 Organic decomposition with fixed pressure and fixed volume gas phases
153. 0 line 3 time_step time_step time_step KINETICS time_step initial_time advection_shift_ number time_step time_step time_step timest t imest time step Bk t ime step time_step Kinetic 0 Line 4 initial time initial time initial _ time time step
154. MIX REACTION_TEMPERATURE KINETICS MIX REACTION INVERSE MODELING Line 0 INVERSE MODELING 1 Line 1 solutions 10 3 5 Line 2 uncertainty 0 02 0 04 Line 3 phases Line 4a Calcite force pre 13C 1 0 1 Line 4b Anhydrite force dis 34S 13 5 Line 4c CaX2 Line 4d NaX Line 5 balances 0 1 6b Ca 0 01 0 005 6c Alkalinity 1 0e 6 6d Fe 0 05 0 1 0 2 7 isotopes 8a 13C 0 05 0 1 0 05 8b 34S 1 0 9 range 10000 10 minimal 11 tolerance 1e 10 12 force_solutions true false 13 uncertainty_water 0 55 moles 14 mineral_water false ls E 0 000 00 000 000 00 00 000 o0 oc FEF 2 71 Line 0 INVERSE MODELING Z 2 7 INVERSE _ MODELING
155. 0 100 0 200 0 300 INCREMENTAL REACTIONS 0 100 100 200 200 300 KINETICS REACTION REACTION KINETICS KINETICS RATES KINETICS ADVECTION TRANSPORT KINETICS
156. 3 7533g L 1 0m hr 05m Tebes Steven Valocchi 1997 1 0 log K s PHREEQC NRA SOLUTION_MASTER_SPECIES Nta Nta PHREEQC SOLUTION_MASTER_SPECIES Nta SOLUTION_MASTER_SPECIES SOLUTION_SPECIES a 1x107 gamma 1 0 39 1 NTA 1 Nta 39 15 S
157. PNA BH Oo BoP aE Input Delta 1 0 1 0 1 17 J 2 I 4 491 pH moW kgw 5 Delta
158. 25 line 5 6 Guggenheim 1 line 5 6 alyotropic_point distribution_coefficients Guggenheim 1 2 PHASES cr log K 1 log K 2 1 2 PT He
159. r edox SUL In lf redox couple 5U 634 Jg Foe exe T Fa line 4 pe Line 5 84y Cunits units KIEA concentration units 2 kgs 3 Vkgw 7e 1 SOLUTION_SPECIES pe pe pe pe KE AE Hope MULCH MIG redox concentration units O O O xaq pe u nits
160. 1000 minimal minimal A minimal Line 11 tol minimal minimal minimum m inimal m inimum tolerance tolerance t olerance 1o iol le 1 1000
161. PHREEQC PHREEQC Tebes Steven and Valocchi 1997 1998 VELA A Tebes Steven Valocchi 1997 1998 THER Tes SR DR o 38 4 Ts NTA nitrylotriacetate 38 15 10 0m 4 1 56e6g m
162. 33 13A TITLE Example 13A 1 mmol l NaCl NO3 enters column with stagnant zones Implicit definition of first order exchange model SOLUTION 0 1 mmol l NaCl units mmol l pH 1 0 pe 13 0 026 0 7 Na 1 0 4 Na has Retardation 2 1 0 Cl has Retardation 1 stagnant exchange N 5 1 0 NO3 is conservative charge imbalance is no problem END SOLUTION 1 41 Column with KNO3 units mmol l pH 7 0 pe 13 0 02 g 0 7 K 1 0 N 5 1 0 EXCHANGE 1 41 equil 1 X 1 e 3 EXCHANGE SPECIES For linear exchange make KX exch coeff equal to NaX K X KX log k 0 0 gamma 3 5 0 015 END TRANSPORT cells 20 shifts 5 flow d forward timest 3600 bcon flux flux diffc 0 0 length 0 1 disp 0 015 stag 1 6 8e 6 0 3 0 1 1 stagnant layer alpha theta m PRINT reset false END SOLUTION O Original solution reenters units mmol l pH 1 0 pe 13 0 02 g 0 7 K 1 0 N 5 1 0 TRANSPORT shifts 10 punch frequency 10 punch cells 1 20 SELECTED OUTPUT file exl3a sel reset false Solution distance true USER PUNCH head Cl mmol Na mmol 10 1 1000 1000 END mixjz mixjim 121 0 0 0 0 123 mixf x 1 exp
163. Dzombak and Morel 1990 Line 0 SURFACE MASTER SPECIES Line 1a Surf s Surf sOH Line 1b Surf w Surf wOH Line 0 38 3 R6 3E E ET SURFACE MASTER SPECIES Line 1 surface binding site name 2 ICI TELA FD surface master species surface binding site name 0 REC ITI E EI TUI surface master species OH Surf SURFACE_ SPECIES Su
164. FA x x GETGlL i2 EXISTS Gil i2 PUT RATES USER_PRINT USER_PUNCH Basic Basic PUT KINETICS Basic REACTION steps JEX FWA O Basic IAP logio Ca END Cs ADVECTION TRANSPORT
165. Line5 analytical expression A1 A2 A3 A4 A5 analytical_expression logK analytical expression a e ae a nalytical expression a e a e A1 A2 A3 A4 A5 logk A logy K A c AT 7 t A log T XE T 2 linel line2 line3 log_k lineS analytical expression analytical_expressiom delta_HJ Line3 line4 line5 Linel line5 e SOLUTION_SPECIES no_check
166. E 13C 613C 54 ECa Na2 Mg Na2 Mg Na2 NETPATH PHREEQC 3 24 meq kgw EQC 108 NETPATH ix E Ca0 75Mg0 25 Na2 PHREEQC C NETPATH C NETPATH C 1 NETPATH C INETPATH 4 B CO NETPATH PHREEQC 4 NETPATH
167. GAS CO2 g GET l ii2 KIN CH20 LA HCO3 LM HCO3 M MO MISC1 Ca x Sr 1 x SO4 MISC2 Ca x Sr 1 x SO4 MOL HCO3 MU PARM i PERCENT_ERROR PRINT PUNCH PUT il i2 RXN SAVE SI Calcite SIM_NO SIM_TIME SR Calcite STEP NO S S CMgCO TC TK PUT 0 PUT Basic PUT 10 10 KINETICS KINETICS 2 1 0 SOLID SOLUTIONS 2 1 0 SOLID SOLUTIONS KINETICS 100
168. 1 5 3 5 3 x E so WAR Ach 2 3 H MEL 3 FP phase phase_data PHASES Line 4 phase name force dissolve k precipitate list of isotope name isotope ratio isotope uncertainty limit phase name EXCHANGE_SPECIES PHASES H PHASES zkEXCHANGE SPECIES log K force
169. Kid amorvnt7 Line 2 434 TX Cexchange formula 4 name equilibrium phase or kinetic reactant AEBE CTI T exchange per mole 8VEG Bel T 1 BS FE Line 3 HF C equilibrate 20 7 number equilibrate I5 number with solution line 1 2 equil equilibrate e quilibrate lines 1 2 3 Line 3 2 I1 NIE BUD Ea 1
170. 3 gamma Nat K 0 0 C 24 mmol kgw KNO3 pe 20 a1 mol kgw SOLUTION 1 20 48mmol EXCHANGE 1 20 TRANSPORT 1 length 1 disp 0 diffec 0 thermal_diffusion 1 SOLUTION 0 19 shifts 19 flow_d 19 bcon flux flux 19 24 mmol kgw KNO3 0oC
171. 42 62 82 102 102 82 4 19e 6 0 3 1 0 1 1 26e 5 35 jpc 1 72 127 fbc 1 81 Crank 1975 fbc 1 81 436 13C FE 13 TITLE Example 13C 1 mmol l NaCl NO3 enters column with stagnant zones SOL H END SOLUTION 1 121 UTION 0 5 layer stagnant zone with finite differences units mmol l pH pe 1 Na N 5 1 0 3 0 1 0 1 0 1 0 1 mmol l NaCl 02 g 0 7 amp Na has Retardation Cl has Retardation NO3 is conservative charge imbalance is no problem Column with KNO3 2 1 stagnant exchange o units pH pe K N 5 EXCHANGE 1 121 equil X 1 1 1 1 0 3 0 1 0 1 0 e 3 mmol 1 02 g EXCHANGE SPECIES For linear exchange END MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX K X log k gamma 22 42
172. forced fforce dissolve precipitate dissolve precipitate HIE TIERS IRA MEZA AAR DCRR FI AERE HE BNA VAT A FE TE Vo isotope name isotope 7atio SOLUTION isotope uncertainty SOLUTION Line 5 balances balances bal balance balances or b alances
173. ih SHEA KR Parkhurst 1996 0 2 0 22 9 0 7 0 1molL WA RH 1 0eq L 20 50 meq 100 g 30 3
174. ADVECTION TRANSPORT 30 Appelo Postma 1993 40 40 1 40 SAVE f il 40 SOLUTION 1 40 SOLUTION 0 40
175. Hm n 1 Line 8 punch frequency punch modulus punch_frequency selected output punch frequency punch frequency punch f requency selected output frequency m A selected o utput frequency punch_modulus punch_modulus selected output 1 Line 9 warnings True A False Warnings 8 2 1 true false true ADVEC
176. stoichiometric coefficient RATES line 2a 4 Ph 1 0mol FeS2 0 001mol FeAs2 line 2c 0 5mol CH2O 0 05mol NH3 1 0 Line 3 m moles 1zoles 1 0mol m m Line 4 m0 2 45 4 Ztinitial moles BIA BEA initial moles TREE RE FIA BS
177. S 2 2 13 pH millimnolal pe 4 0 pe 1 0 EQUILIBRIUM_PHASES PHASES 0 0 mol 0 0
178. redox pe pe pe redox redox pe redox or r edox redox couple pe pe 5 47 2 677 concentration units 2 units units unib units unit units u nits UE PIT concentration units 2 545 fEJYK RE br fj kgs 3 kgw ppt
179. PHREEQC Plummer 1994 Mg Na2 NETPATH B PHREEQC B C 14 Plummer 1994 PHREEQC Ca Na2 NETPATH A Ca0 75Mg0 25 Na2 PHREEQC C Ca Na2 C 14 12900 PHREEQC C 22700 CNETPATHA4 Ca Na2 NETPATH A Ca0 75Mg0 25 Na2 NETPATH C
180. Tabs number 1 SOLUTION SOLUTION_SPREAD SAVE description Line 12 SOLUTION_SPREAD SOLUTION SOLUTION SOLUTION_SPREAD SOLUTION SOLUTION_SPREAD SOLUTION_SPREAD Line 12 10 11 PH 6 9 pH 1 5 PH
181. 3 EQUILIBRIUM_PHASES 3 m Fe OH 3 a Surfc_w 0 1m mol Surfc_ 0 001m mol Surfc Fe OH 3 a 100 000m EQUILIBRIUM_PHASES 3 Fe OH 3 a m2 Surfc Surfc Fe OH 3 a Surfc_wOH and Surfc_sOH OH Fe OH 3 a OH Fe OH 3 a Surfd KINETICS 3
182. D 0 040mmol ABAA 2 41 B C 15 7lmmol 7 935mmol P BEH E 4 1 REACTION 2 MIX
183. pH Fe 3 pH pH PHREEQC Fe 3 SOLUTION_MASTER_SPECIES pH MICROMOLES KG WATER 9 7 0 5 0 5 0 4 0 Total Fa 2 Total Fe 3 D n n um Fe 2 Fe 3 pH KEN DAYS Fe 2 Fe 3 10 PHREEQC E TEJA Caco3 2 Srco3 ATH E
184. Basic TIME SAVE expression expression KINETICS Line 2 end end Basic END Basic ny David Gillespie Synaptics Inc San Jose CA written commun 1997 HE PHREEQCH A Free Software Foundation Inc Basic Basic
185. 02 2 0 1 0 0 0 0 001 0 005 0 01 0 05 NaCl 1 0 0 5 SELECTED _ OUTPUT ex5 sel 5 20 pH 8 28 pe 4 94 6 13 pH pe 10 50mmol 50mmol 25mmol 9 00mmol
186. 0 1mm 10 Ps a 0 6g cm Wc A V 136 cm KINETICS parms 1kgw 1 Basic PARM D 90 m0 2 16 and m 1 94 m0 1 kg soil x 0 1 2 100 g 278 3 g mol 0 359 mol kg x 6 kg L 2 16 mol L m 2 16 90 4 1 94moI L ZEAE le 6mole step_divide le 6 steps INCREMENTAL _REACTIONS true 1 111111e8 RATES Basic Basic Basic USER_PRINT
187. 1 C HRA thermal diffusion coefficient KFAR OKP WER diffusion coefficient o ARRE e TE 2 AAE IK temperature retardation factor FE VARA 7K RIN AA tS ZEA A XL 1 6 p K SIS 6 p kg m3 K pem S Mtr s k kJ C 1kg 1 w w ke 8o kt kJ C lm ls 1 ke 100 1500 1e 6 m2 s th ermal_diffusion retardation factor E ME AR KFM 2 0 thermal diffusion coefficient Line 12 initial time initial time initial_time
188. L 12055 kg 1 0 Line 8 ALAN 4 F isotope 4 ame fH value AMER Cuncertainty limit isotope isotope i sotope EF SOLUTION_MASTER_SPECIES ff value TER Cuncertainty limit INVERSE_MODELING isotopes
189. PH A A a J Ht Dh Eo BA FEB 2 CH EPA SOLUTIO E e USE PH USE surface none Fe Ozn 8 0 SOLUTION 1 Fix H L SOLUTION 1 EXCHANGE QUILIBRIUM PHASES GAS PHASE KINETICS REACTION REACTION_TEMPERATURE SOLID_SOLUTIONS SURFACE PH 5 8 1 2 REACTION Na0H
190. 22 5 L 1 0 mol 1 0 mol E SOLUTION 1 EQUILIBRIUM PHASES 1 Calcite C02 g 1 5 SAVE solution 1 SELECTED OUTPUT reset false file ex7 sel simulation true state true reaction true 5 002 8 02 6 NH3 g END Simulation 2 Decomposition of organic matter CH20 NH3 07 at fixed pressure of 1 1 atm USE solution 1 GAS PHASE 1 Fixed pressure gas phase fixed pressure pressure 1 1 C02 g 0 0 CHA g 0 0 N2 g 0 0 NH3 g 0 0 REACTION 1 CH20 NH3 0 07 1 0 1 2 3 4 8 16 32 64 125 250 500 1000 mmol END Simulation 3 Decomposition of organic matter CH20 NH3 07 at fixed volume of 22 5 L USE solution 1 USE reaction 1 GAS PHASE 1 Fixed volume gas phase fixed volume volume 22 5 C02 g 0 0 CHA g 0 0 N2 g 0 0 NH3 g 0 0 END 3 mmol 7 CH4 90 10 N2 NH3 NH3 10 7 atm 3 mmo
191. 32 12 20 60 20 4 VU tex OR x 0 Zt Hi CI Na 20 60 20 60 0 5 3 32E 05 3 03 E 06 5 75 E 04 4 42 E 05 1 5 8 17E 05 7 66 E 06 5 54 E 04 6 08 E 05 2 5 9 18E 05 9 09 E 06 8 29 E 05 1 43 E 05 3 5 7 15 E 05 7 65 E 06 5 07 E 05 5 64 E 06 4 5 4 24 E 05 4 98 E 06 2 54 E 05 3 26 E 06 5 5 2 00 E 05 2 61 E 06 5 44 E 06 6 27 E 07 6 5 7 81 E 05 1 12 E 06 7 20 E 07 6 15 E 08 7 5 2 55 E 05 3 97 E 07 6 77 E 08 3 48 E 09 8 5 5 58 E 05 7 65 E 08 4 90 E 09 1 21 E 10 Pil SAMO FI 0 5 8 5 0 5 13 1 PHREEQC 1
192. PRINT 9 Basic Basic Basic etu Stringl string2 a b Ra lt gt lt gt lt gt AND OR XOR NOT ABS a ARCTAN a ASC character ASCII CHR number ASCI COS a ARA PRU DIM a n DATA list EXP a e FOR i n TO m STEP k for f NEXT i GOTO line Goto GOSUB line Go to If expr THEN statement ELSE If then else statement LIN string LOG a LOG10 a 10 MID string n n MID string n m n m a MODb ab ON expe GOTO linel line2
193. PRINT selected_output 0 5 SOLUTION SAVE 0 1 5 EQUILIBRIUM_PHASES SAVE EXCHANGE GAS_PHASE SOLID_SOLUTIONS SURFACE SAVE SOLUTION 1 5 SAVE REACTION KINETICS
194. Redox couples pe Eh Distribution of species Saturation indices 1log IAP log FeS S 2 S 6 IMS 2
195. fI mixf mixf fn eg cen DA miy mofa m Ra Ri mixjipz mixj PHREEQC 161 162 mixfim 0 20886 mixfin 0 06962 PHREEQC mixruns 13 20 100 3 110 mixf lt 1 3 n 3 mixfim 3600 5 3 240 s 1 240 s 100 mixfim 0 01614 34 SOLUTION
196. phases balances pH pH 1 88 2 51 88kg 1kg 2 19 75mol 0 48mol 88kg 1 54 9mol 0 0004mol
197. 1994 PHREEQC 1 1 PHREEQC 1 2 no_check mole_balance 2 PHASES SOLUTION_SPECIES SURFACE SURFACE_MASTER_SPECIES II SURFACE MASTER SPECIES Hfo_s Hfo_w
198. 35 cell 2 4 1X cells 1 7 0 002 m TRANSPORT stagnant 5 36 MIX pc C gt 128 129 cellj m3 4j cells i j am 1 1 cells 13 Ta 22 E 0 01m wz im
199. in n n ADVECTION n np m REACTION_TEMPERATURE n n n n n m TRANSPORT mn an REACTION_TEMPERATURE 2 ADVECTION KINETICS TRANSPORT REACTION ADVECTION
200. 207 2 J m n m n m n WR A HE description BAG BOIS TE 9C H6 B n 26 RE EA o Line 1 Efi equilibrate Z6 7 number equilibrate equil equilibrate e quilibrate HF umber2 with solution line la Line 2 Cf r fir EU Curface binding site name 4 amp 2 sites AE T Xf Eig Dx J specific area per gram f amp mass ZB AIL AINE F surface binding site name RMI E SMERNE TF o HE sites specific_area_per_gram RMR EKR UMER Se y 600m g Js mass g mass X specific area per gram Line 3 3X Gsurface binding site formula 4 name BY Jequilibrium phase or kinetic reactant sites per mole specific area per mole urface binding site formula
201. Figure 8 10 7 10 4 PIT o BORA Ht H Hfo_s 5 0 Hfo Hfo_w and Hfo_s the area per mass XA 600 m2 g M Hfo_s 5 10 6 Hfo_w 2 10 4 AS Hfo 6 0 7 0 pH 2 SURFACE AE j solution non PHASES 7H SUG PER TE
202. Plummer NETPATH NETPATH zu Plummer 1990 3 PHREEQC 3 1 52 C 14 0812390 1990 Well 5 3 E AE 0 1 mit L N Plummer ITRORERKAT n EA rj WY F H Ue
203. none cu lt SOLUTION k MIX EXCHANGE i4H GAS PHASE EQUILIBRIUM_PHASES SOLID_SOLUTIONS SURFACE
204. phase name 1 PHASES moles 4 2 772 4 22 moles comp2 Line 1 comp2 11 74 name 2 PHASES 220 2 Line 5 temp temperature in Celsius 2 temp temp tempc tempk gugg_nondim activity_coefficients distribution_coefficients miscibility_gap spinodal_gap alyotropic_point margules temp tempec or t empc 5 21 292554 ICE Line 6 ikBE tempk 77 07 temperature in Kelvin tempk
205. 13A B 13C Cl 1 2m x 1 45m 1 0 21 Van Genuchten 1985 USER_PUNCH
206. EQUILIBRIUM_PHASES EXCHANGE EQUILIBRIUM_PHASES SURFACE SAVE USE TRANSPORT ADVECTION SAVE ADVECTION EXCHANGE PHASES SAVE equilibrium phases SURFACE TRANSPORT USE equilibrium phases EXCHANGE
207. NETPATH 5 34S 0 Plummer 1990 SEF 7ENETPATH 613C 1 5 o 20 0 1110 5 345 11 52 15 5 2 PHREEQC NETPATH 1 5 Plummer 1990 1 0 o 6 13C C 14 PHREEQC 22 Plummer 1990 PHREEQC 5319 P log CH20 Ca0 75Mg0 25 Na2 PHASES EXCHANGE_SPECIES 0 Bt ANE IEF
208. SAVE molys s TIME Line 30 20 10 MOL mol kgw M KIN PUT GET Hnta 2 KINETICS 1 10 C formula m tol
209. shifts 1 flow_d bcon diffe 0 3e 9 m2 s timest 1 e10 s 3 0 C thermal_diffusion 3 0 Na NaX 48 mmol kgw a 24 mmolkgw 2 0 SELECTED_OUTPUT ex12 sel high_precision true dist temp USER_PUNCH 25 mmol kgw Na AND TEMPERATURE 20 EE OS ANALYTICAL SOLUTION RETARDATION 3 0
210. stagnant stagnant_cells 1 exchange_factor bm 6im MIX MIX Transport of Heat PHREEQC diffusion coefficient diffusion_coefficient a cells 1 SOLUTION SOLUTION_SPREAD SAVE flow_direction backward ce
211. 1 2 D 16 7 0 3 0 10 10 ASE F USE 3 C EQUILIBRIUM_PHASES 1 3 2 8 A 1 E D 16 3 B C D E
212. B 81 9 RATES Basic KINETICS ADVECTION TRANSPORT PHREEQC KINETICS KINETICS m n Runge Kutta Fehlberg
213. Line 8 IMEE o TIERE isotope_name list of uncertainty limits solutions 8a 10 C 0 05 3 5 0 1 0 05 8b S 1 SOLUTION phases 4 Line 9 range maximum range
214. Ph 69 Ph Pp A B D F B Si C K 6AS 6A6 21 6A5 HH 6A6 A RT GH 6A5F H6A64 D b K F C
215. Ca 412 3 T Mg 1291 8 Na 10768 0 K 399 1 Fe 002 i Mn 0002 SiO 1 4 28 SU CI 19353 0 Tit HCO Alkalinity 141 682 5042 S 6 2712 0 N 5 29 ek N 3 03 f U 0033 pH pH 8 22 pe pe 8 451 C temperature 25 0 density 1 023 pPH 10 E 11 SOLUTION TITLE S 6 N 5 N 3 and O 0 pe pe redox SOLUTION HER O 2 O0 0 pe
216. EXCHANGE 1 40 1 1mmol 1 1 1 punch_cells punch_frequency 40 40 er77advse PHREEQC 1 40
217. OH OH pH pH 0 1mmolFeCl2 kgw Fe 2 Fe 3 d gt gt VA aS pH 7 0 H 7 0 H m 10mmolNaCl kgw H SOLUTION_MASTER_SPECIES Fe_di Fe 2 Fe_tri Fe 3 Fe_dit 2 Fe_trit 3 28 X28
218. shifts 55 44 15 TITLE Example 15 1D Transport Kinetic Biodegradation Cell Growth and Sorption PLEASE NOTE This problem requires database file exl5 dat SOLUTION 0 Pulse solution with NTA and cobalt units umol L pH 6 C 49 0 0 62 5 Nta 5 23 Co 5 23 Na 1000 Cl 1000 END SOLUTION 1 10 Background solution initially filling column 1 20 units umol L pH 6 C 49 0 0 62 5 1000 1000 END RATES Rate expressions for the four kinetic reactions HNTA 2 start 10 Ks 7 64e 7 20 Ka 6 25e 6 30 1 407 3 3600 40 f1 MOL HNta 2 7 Ks MOL HNta 2 50 f2 02 02 60 rate qm KIN Biomass fl f2 70 moles rate TIME 80 PUT rate 1 save the rate for use in Biomass rate calculation 90 SAVE moles Biomass start 10 Y 65 14 30 40 50 60 10 10 20 30 40 50 60 10 10 20 30 40 50 60 10 b 0 00208 3600 rate GET 1 uses rate calculated in HTNA 2 rate calculation rate Y rate b M moles rate TIME if M moles lt 0 then moles SAVE moles Co sorption start km 1 3600 kd 5 07e 3 solids 3 75e3 rate km MOL Co 2 M solids kd moles rate TIME if M moles lt 0 then moles M SAVE moles CoNta sorption start km 1 3600 kd
219. 0 0004mol 0 0054mol 0 22mol 2 1 2 5 EHA 51 17 Solution 1 Black Sea water pH Alkalinity Br C 4 C 4 Ca Cl 0 Mg Na 0 0 S E2 S 6 Solution 2 Composition during h pH Alkalinity Br C 4 C 4 Ca CI H 0 K Mg Na 0 0 S 2 S 6 5 9 Solution fractions 1 O O m w P Om s oO Cou em Input 000e 000 625
220. no_check EXCHANGE EQUILIBRIUM PHASES EXCHANGE INVERSE MODELING KINETICS REACTION SAVE equilibrium phases f l USE equilibrium phases SURFACE SPECIES log K Dzombak and Morel 1990 Fe Hfo_w Htfo_s Line 0 SURFACE_SPECIES Line la Surf_sOH Surf_sOH Line 2a log_k0 0 Line 1b Surf sOH H Surf_sOH2 Line 2b log_k6 3 Line 1c Surf wOH Surf wOH Line 2c log k 0 0 Line 1d Surf wOH H Surf wOH2
221. 19780 CO2 R catcite rr 1 Calcite RCalcite mmol cm 2 s 1 Basic 6 6 RATES Basic 2 3 156 1 4 10 20 moles 0 30 60 klk2 kk3 70 00 1 100 110 130 le 3 140 TIME TIME Basic 200 SAVE SAVE
222. 4 1 2 3 5 print modulus 35 5 y BG USER_PRINT SELECTED _ OUTPUT ADVECTION H HX E print frequencybr 145 DR 5 punch_cells punch_frequency print_cells print_frequency 5 shifts PRINT punch_cells 2 3 4 5 punch_frequency print_modulus 5
223. 6 6A A F SOLUTION 1 le 13 moles EQUILIBRIUM_PHASES x IT A m IAP Re CH ES K feldspar 0 YH 1 16 mol cm2 s KINETICS PHASES
224. mole_balance no_check n o_check Line 7 mole_balance Z Formula mole balance mole balance mass balance mb m ole balance mass balance m b BFL 1 0 Line 1d S2 mole balance PHREEQC Line 7d
225. number m n m n m n Kt SUB description Line 1 fixed_ volume fixed_volume fixed_pressure fixed_volume fixed_volume fixed_v olume 2 volume volume volume zX v olume MEAN volume 1 0 Line 3 temperature 7 2 temp temperature temperature t emperature H gt 25 0 Line 4
226. 9 AE j TITLE Example 9 Kinetically controlled oxidation of ferrous iron Decoupled valence states of iron SOLUTION MASTER SPECIES Fe di Fe_dit2 0 0 Fe di 55 847 Fe tri Fe trit3 0 0 Fe_tri 55 847 SOLUTION SPECIES Fe di 2 Fe di 2 log k 0 0 Fe tri 3 Fe tri 3 log k 0 0 Fe 2 Species 8 Fe di 2 H20 Fe_diOH H log k 9 5 delta h 13 20 kcal 8 and also other Fe42 species Fe di 2 Cl Fe diCl logk 0 14 Fe di 2 C03 2 Fe diC03 log k 4 38 Fe di 2 HCO3 Fe diHCO3 log k 2 0 Fe di 2 S04 2 Fe_diS04 log k 2 25 delta h 3 230 kcal Fe di 2 HS04 diHS04 log k 1 08 Fe di 2 2HS Fe di HS 2 log k 8 95 Fe di 2 3HS Fe di HS 3 log k 10 987 Fe di42 HP04 2 Fe diHP04 log k 3 6 Fe di 2 H2P04 Fe_diH2P04 log k 2 7 Fe di 2 F Fe diF log k 1 0 3 species Fe_trit 3 20 Fe_triOH 2 H log k 2 19 delta h 10 4 kcal 8 and also other Fe 3 species Fe tri 3 2 H20 Fe_tri OH 2 2 H log k 5 67 delta h 17 1 kcal Fe tri 3 3 H20 Fe tri 0H 3 3 H log k 12 56 delta_h 24 8 kcal Fe_trit 3 4 H20 Fe_tri OH 4 4 H log k 21 6 delta_h 31 9 kcal 2 Fe tri 3 2 H20 Fe tri2 0H 2 4 2 H log k 2 95 delta_h 13 5 kcal 3
227. S 2 Line 1 lines 1 7 log_k ine 2 analytical_expression line 4 0 0 SHY a SO4 2 log K 0 0 b c OH qd SOLUTION MASTER SPECIES a SOLUTION_MASTER_SPECIES
228. 3 H20 20 95 0 05kg MIX 1kg 17 1 TITLE 2 SOLUTION Oklahoma 3 REACTION 4 SAVE 2 17 4 TITLE Example 4a Rain water evaporation SOLUTION 1 Precipitation from Central Oklahoma units mg L pH 4 5 estimated temp 25 0
229. C PRINT reset NaCl 0 20 SOLUTION 0 240C 24 mmol kgw NaCl SOLUTION 20 20 0 EXCHANGE 20 TRANSPORT
230. Jt HPH o TIEN XE BEC E TERBU ANRH EENT AEM H2O g FE 17 FE F 0 0 5 e BERE PH PHASES Ej EXCHANGE SPECIES Zo 4c 4d CaX2 NaX phases R A balances
231. NETPATH PHREEQC C 14 NETPATH NETPATH E 2 13 Madison w34S 9 20 mmol kgw 54 1515 mmolkgw ls b Plumm
232. P a Fi H TRER AEREI TREE RU T 2462 0 g mol O O lppm E 0 O 11 1 F PHASES 0 7 O2 g B TITLE Example 1 Add uranium and speciate seawater SOLUTION 1 SEAWATER FROM NORDSTROM ET AL 1979 units ppm pH 8 22 pe 8 451 density 1 023 temp 25450 redox 0 0 0 2 Ca 412 3 Mg 1291 8 Na 10768 0 K 3991 Fe 0 002 Mn 0 0002 pe Si 4 28 C1 19353 0 Alkalinity 141 682 as HCO3 S 6 2712 0 N 5 0 29 gfw 62 0
233. PH Na0H PH PH ERA EQUILIBRIUM_PHASES Fix_H PH Na0H Fix_ H PH PH PH PH 8 Dzombak Morel 1990 8 9 PH PH PH PH PH PH
234. formula KINETICS PHASES Fe_di Fe 2 1 0 1 0 Fe_tri Fe 3 Fe2 H 0 2502 Fe3 0 5H20 02 g 1 EQUILIBRIUM_PHASES O2 g KINETICS steps INCREMENTAL REACTIONS true
235. ADVECTION SELECTED_OUTPUT tme initial time i nitial_time initial time EX ALBAE AGB O o time_step ADVECTION TRANSPORT Line 5 print_cell list of cell numbers print_cells print_cells print cells print cells prlint_cells PRINT list of cell numbers m n m n m n
236. boundary_condition 0 05 0 diffusion_coef punch_frequency 10 punch_cells E print_frequency 10 print_cells SOLUTION 0 Nta selected_out selected_out PRINT TRANSPORT 55 Nta TRANSPORT NM o
237. m q delta uncertainty q mq 1 IAN Garrels 11 Mackenzie 1967 cl1 PE AER Zs BE AY Garrels Mackenzie 1967 PHREEQC 1967
238. no_check nel mole_balance SOLUTION_SPECIES SURFACE_SPECIES no_check mole_balance EXCHANGE EXCHANGE MASTER_SPECIES SAVE exchange USE exchange EXCHANGE MASTER SPECIES Line 0 EXCHANGE MASTER SPECIES Line 1a X XLine 1b Xa Xa Line 0 EXCHANGE_MASTER_SPECIES Line 1 exchange name exchange master species exchange name X
239. 0 5mol 0 5mol in REACT 0 REACTION KINETICS ION KINETICS REACTION steps in REACTION REACTION 9 KINETICS steps in KINETICS KINETICS 0 MIX
240. Co2 2 0 09 a Sorbed CoNta 10 calls a Biomass 10 cells Sorbed Co 10 calls Biomass 0 cells Sorbed CoNta 20 cells a orbed Co 20 calla 1 5e 09 1 0 09 5 0 10 0 089400 bss 009 ET 25 4d 35 40 HOURS 45 amp amp 65 Al 16 4 SIZE 10 Fl 20 ERA Nta AGS BU 10 20 Tebes Steven Valocchi 1997 1998 Tebes Steven Valocchi 1997 1 1000 hr 1 PHREEQC
241. HNta 2 H 0 0 SELECTED_OUTPUT Nta 3 CoNta HNta 2 Co 2 ex15 se mol g TRANSPORT 20 Nta length 10 cells 3600 time_step 20 shifts C flow_direction
242. MX ADVECTION 0 1 1 1 1 2 2 2 cel1s 7 cells EQUILIBRIUM_PHASES EXCHANGE GAS_PHASE KINETICS MIX PRINT REACTION REACTION_TEMPERATURE SAVE SELECTED_OUTPUT SOLID SOLUTIONS SOLUTION SURFACE TRANSPORT USER PRINT USER PUNCH
243. SELECTED_OUTPUT SELECTED_OUTPUT PRINT selected_output 22 6A 6A 6 AKAN _ m 9 HsSi04 a R zx K E y A s A 6Al 0 03 7 01 0 57 7 10 0 00 0 00 0 00 00 3 8 10 7 147 A 6A2 218 821 255 520 178 00 0 0 0 19 59 B 6A3 2002 9 I1 441 447 00 971 00 7 0 25 D 6A4 190 9 9 39 549 3 55 00 00 63 61 20 7 0 0 F 6A5 3 02 835 2 83 5 20 00 124 00 0 0 16 56 6A6 32 68 9 07 441 4 25 00 00 1078 9 0 0 21 E 6A1 EQUILIBRIUM_PHAS
244. pH 7 1 0 SOLUTION EQUILIBRIUM PHASES
245. water water or w ater mass kg ER SOLUTION as gfw charge Fe Fe 2 pH as Ca0 5 CO3 0 5 50 04g CaCO3 as CaCO3 50 04 SOLUTION
246. E le 7 FP ERE XE BEP DUE 5 ft ER KE JE 1 SOLUTION 2 4EINVERSE_MODELING isotopes 3 5 1 oPDB Pc 1 oPDB BC 4 5 oPDB 345 1 oCDT 7S 5 1 oCDT 2962 5 oCDT H 196 VSMOW 180 0 1 oVSMOW Wor 0 01 minimal range e minima range minimal range phases force_so
247. F WR I aI 3 Eh m H 16 17 and 18 1 pH 2 A le 7 iz INVERSE_ MODELING phases
248. Elements Molality Moles Pure water Description of solution pH pe Activity of water Ionic strength Mass of water kg Total alkalinity eq kg Total carbon mol kg Total C02 mol kg Dd to cocer Dice ca EE EET amp oO WoH HH HO OH HE HH HE HE OH HE M Temperature deg C 000 Electrical balance fe 082e 10 Percent error 100 Cat An Cat Ant 5 Iterations Total H 1 110124e 02 Total 0 5 550622 01 Distribution of species 108 Log Log Species Molality Activity Molality Activity Gamma OH 1 002e 07 1 001 07 6 999 6 999 0 000 H 1 001 07 1 000 07 7 000 7 000 0 000 H20 5 551 01 1 000 00 0 000 0 000 0 000 0 1 416 25 H2 1 079e 26 7 079e 26 25 150 25 150 0 000 0 0 0 000e 00 02 0 000 00 0 000e 00 42 080 42 080 0 000 Saturation indices Phase SI log IAP log KT H2 g 22 00 22 00 0 00 H2 02 39 12 44 00 83 12 02 Beginning of batch reaction calculations Reaction step 1 Using solution l water Using pure phase assemblage 1 Using temperature 1 Phase assemblage Moles in assemblage Phase SI log IAP log KT Initial Final Delta Anhydrite 0 22 4 58 4 36 1 000 00 1 000 00 Gypsum 0 00 4 58 4 58 1 000 00 1 985 00 9 849 01 Solution composition Elements Molality Moles Ca 1 564e 02 1 508 02 S 1 564e 02 1 508 02 Description of solutio
249. KINETICS REACTION REACTION_TEMPERATURE USE USE USE keyword none USE solution none SAVE EQUILIBRIUM PHASES EXCHANGE GAS PHASE KINETICS MIX REACTION REACTION TEMPERATURE SAVE SOLID SOLUTIONS
250. Line 6 SRIK U AEAT ERUR RARR UEAK balances 1 phases 2 uncertainty PH phases uncertainties phases NIAE EFIE TR XE JUR BG SR GB ASAE BI I f ARE solutions PH 6a 0 1PH PH 1
251. dispersivity diffc correct_disp punch punch_frequency print print frequency ADVECTION SELECTED _OUTPUT ex717tmzse USER_PUNCH 11 11 40 1 logK
252. partial pressure Cjpase 2 PHASES partial pressure2 2 Line 4 n PV RT n P Line 5 YV volume T temperature pressure 0
253. print frequency SELECTED OUTPUT END file reset step totals 12 5 1 0 0 2 1 2 02 g 0 68 0 0011 40 0 002 120 120 0 forward flux flux 0 0e 9 0 002 true 40 1 40 20 exlltrn sel false Na Cl K Ca 1 0 0 5 0 5 0 4 0 2 0 0 1 0 0 8 MILLIM OLES PER KILOGRAM WATER 0 5 0 4 0 2 CADVECTION TRANSPORT PORE VOLLIME 11 PHREEQC 1 USE 46500274 REACTION 5millimoles PRINT RAS AGT ED USER_PRINT E USER_PRINT log EO
254. ws 4 PHASES phases 3 URMA ENG MEWT uncertaint 0 05 5 pH uncertainty PH FP PH
255. 02 NaCl 0 0 1 0 5 0 10 0 50 0 mmol 02 NaCl 1 0 0 5 10 3 5 gt 19 5 TITLE Example 5 Add oxygen 1 PURE WATER 7 0 SOLUTION pH temp EQUILIBRIUM PHASES 1 Pyrite Goethite Calcite C02 g Gypsum REACTION 1 02 NaCl 0 0 SELECTED OUTPUT file totals si equilibrium phases END 25 0 1 0 0 5 0 001 5 CI sel Gypsum 20 5 0 equilibrate with pyrite calcite and goethite 0 0 0 5 0 0 0 005 0 01 ER SRA 1 0 05 pyrite goethite calcite C02 g gypsum E eee we ZE ey E NaCl C0 g AB 0 0 0 0 8 28 4 94 0 000032 0 000011 0 49 0 49 0 0 6 13 1 0 0 5 8 17 4 29 27 27
256. 1000 io io tol tol le 10 Line 12 BARIK Akk force_solutions force_solution force_solutions force_ solutions list of True or False True solutions 12 10 10 0
257. 1 Cdescripfion Linel solution number WA mixing fraction solution number mixing fraction 1 0 5 6 7 0 1 0 2 0 3 0 1 1 1 0 2 0 5 0 3 0 3 0 3 1 1 1 0 5 0 3 1 9 0 16 0 3 1 9
258. 13 PDB 5 S 34 CDT CH 0 S 22 o 5 C 2 3 5 S 15 8 C 0 8pmc Ca Na Mg Na Cao75Mgo 5 Na NEPATH NEPATH PHREEQ NEPATH ee PHREEQ A B CB C C Ca Nas 8 3 5 0 5 2 25 8 3 7 6 7 7 Mg Nas 8 3 7 7 T CaMa CO3 3 5 11 8 11 2 5 6 5 3 5 4 5 3 21 8 23 9 9 4 12 3 12 1 CaSO4 20 1 20 1 22 9 20 1 22 5 22 5 CH2O 8 FeOOH A FeS 1 iha NaCl 15 3 Ath CKCD 2 5 0 C 12 5 22 700 8 S 15 6 8 C 3 6 6 C CH0 25 0 5 C 2 3 5 S 15 8 15 3 2 5 2 200 15 6 1 0 30 0 2 2 15 8
259. 2 281e 20 19 709 19 642 0 067 FeHCO3 1 635e 20 1 222e 20 19 786 19 913 0 127 1 066e 02 Ca 2 9 504e 03 2 380e 03 2 022 2 623 0 601 CaS04 1 083 03 1 265 03 2 965 2 898 0 067 CaHC03 4 597e 05 3 106e 05 4 337 4 508 0 170 CaC03 2 725e 05 3 183e 05 4 565 4 497 0 067 CaOH 8 604e 08 6 429e 08 7 065 7 192 0 127 Cl 5 657e 01 Cl 5 657e 01 3 528 01 0 247 0 452 0 205 MnC1 9 582e 10 7 160e 10 9 019 9 145 0 127 MnC12 9 439 11 1 103e 10 10 025 9 958 0 067 MnC13 1 434e 11 1 071e 11 10 844 10 970 0 127 1 2 9 557 19 2 978 19 18 020 18 526 0 506 FeCl2 6 281 19 4 693 19 18 202 18 329 0 127 1 7 786e 20 5 817e 20 19 109 19 235 0 127 FeC13 1 417 20 1 656 20 19 849 19 781 0 067 2 6 909e 19 Fe 2 5 205e 19 1 195e 19 18 284 18 923 0 639 1 7 786e 20 5 817e 20 19 109 19 235 0 127 FeS04 4 845e 20 5 660e 20 19 315 19 247 0 067 FeC03 1 952e 20 2 281e 20 19 709 19 642 0 067 FeHCO3 1 635e 20 1 222e 20 19 786 19 913 0 127 Fe 3 H 0 Mn 3 N 3 N 5 Na Hj gt o a Ne bo CD LL O1 MnHCO3 MnC13 MnOH Mn 3 H4 H3 03 Mn NO3 2 at aS04 aHC03 aC03 a0H 0 0 02 S 6 51 504 45104 H3Si04 mm 1 8 221
260. 62 82 102 23 43 63 83 103 24 44 64 84 104 25 45 65 22 42 62 82 23 43 63 83 24 44 64 84 25 45 oO oO KX 5 90712 57098 35027 38368 46286 81000 90712 57098 35027 38368 46286 81000 90712 57098 35027 38368 46286 81000 90712 57098 35027 38368 0 0 0 015 22 22 42 62 82 102 23 23 43 63 83 103 24 24 44 64 84 104 25 25 45 65 oO oO 09288 21656 45270 44579 42143 19000 09288 21656 45270 44579 42143 19000 09288 21656 45270 44579 42143 19000 09288 21656 45270 44579 make KX exch 42 62 82 102 43 63 83 103 44 64 84 104 45 65 85 o o c 32 2 lt gt 21246 19703 17053 11571 21246 19703 17053 11571 21246 19703 17053 11571 21246 19703 17053 coeff equal to NaX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX 85 105 26 46 66 86 106 27 47 67 87 107 28 48 68 88 108 29 49 69 89 109 30 50 70 90 110 10 31 51 65 85 26 46
261. 93 14 0 2 02 5 0 2 5 7 98 3 97 1233 1 33 2 94 2 40 0 06 10 0 5 0 1 88 3 82 2 67 2 67 5 56 5 11 0 0 65 50 0 25 0 7 72 3 57 13 33 13 33 26 84 26 49 9 00 0 SOLUTION 19 EQUILIBRIUM PHASES 10mol 0 0mol REACTION 02 1 0 NaCl 0 5 0 0 0 001 0 005 0 01 0 05 mol 02 PHASES 02 g Halite 02 NaC1
262. C 2 C q X Rh y Re k c K co HNTA RHNT A2 HNta2 mol L hr qm mol g cells hr Xm g cells L Nta mol L Ka 02 molL ci moyL R bX cells RHNTA B m Rcells g cells L hr Y g cells mol Nta b hr 1 42 42 15 Ks 7 64e 7mol L Ka 6 25e 6mol L Qm 1 418e 3mol Nta g cells hr Y 65 14 g cells mol Nta b 0 00208 hr 1 Tebes Steven Valocchi 1997 Co2 CoNta x si c 2 k d Co2 CoNta mol L si mol
263. Line 3 phases E phases 5 fi p hases amp X p hase data 9 phases IR pH 0 05 pH Thus Ru 1D 2 2 uncertainty 10 uncertainty balances 0 05 balances juncertainty uncertainties u ncertainty u ncertainties 29 F d
264. PV PV 0 5 40 USER_PUNCH 230 11 x x amp TITLE Example 11 Transport and ion exchange SOLUTION 0 CaC12 units mmol kgw temp 25 0 pH 7 0 charge pe 12 5 02 g 0 68 0 6 1 2 SOLUTION 1 40 Initial solution for column units mmol kgw temp 25 0 pH 7 0 charge pe 1225 02 8 0 68 Na 1 0 K 0 2 N 5 1 2 EXCHANGE 1 40 equilibrate 1 X 0 0011 ADVECTION cells 40 shifts 120 punch cells 40 punch frequency print cells print frequency SELECTED OUTPUT file reset step totals USER PUNCH heading Pore vol 40 exlladv sel false Na Cl K Ca 10 PUNCH STEP_NO 5 40 END SOLUTION 1 40 Initial solution for column units temp pH mmol kgw 25 0 7 0 charge pe Na K N 5 EXCHANGE 1 40 equilibrate 1 X TRANSPORT cells length shifts time step flow direction boundary cond diffc dispersivity correct disp punch punch frequency print
265. j X53 18 TITLE Example 18 Inverse modeling of Madison aquifer SOLUTION 1 Recharge number 3 units temp pe pH Ca Mg Na SOLUTION 2 Mysse units temp pH pe redox Ca Mg Na Fe 2 Cl S 6 S 2 C 4 mmol kgw 9 9 0 7 55 1 01 0 02 0 02 0 001 0 02 0 16 0 4 13C 348 1 0 9 7 1 4 0 9 mmol kgw 63 6 61 0 S 6 S 2 11 28 4 54 31 89 2 54 0 0004 17 85 19 86 0 26 6 87 log K i 13C 2233 1 345 6 16 3 i 34S 2 22 1 INVERSE MODELING 1 solutions 1 2 uncertainty 0 05 range isotopes 13C 34S balances Fe 2 1 0 ph 0 1 phases Dolomite Calcite Anhydrite CH20 Goethite Pyrite CaX2 Ca 75Mg 25X2 MgX2 NaX Halite Sylvite PHASES Sylvite K CI log k 0 0 CH20 CH20 H20 C02 4H 4e log k 0 0 EXCHANGE SPECIES 0 75 2 0 25 2 2X Ca T5Mg 25X2 0 2 1 5 di pre dis pre pre pre pre 13C 13C 345 13C 345 3 0 1 5 13 5 25 0 x22 log k 0 0 END NETPATH 13C
266. partial pressure HREF phase name2 PHASES 7 partial pressure 1 Line 5 GAS_PHASE n PV RT P Line 5 V 1 volume n temperature pressure
267. pe redox pe pe pe ppm E nu F 3j SOLUTION_MASTER_SPECIES 4 B n phreegqc dat gfw as ppb ppm ppm
268. stag 1 PRINT reset false END SOLUTION 0 Original solution reenters units mmol l pH 1 0 pe 13 0 02 g 0 7 K 1 0 N 5 1 0 TRANSPORT shifts 10 punch frequency 10 punch cells 1 20 SELECTED OUTPUT file exl13b sel reset false distance true solution USER PUNCH head Cl mmol Na mmol 10 1 1000 1000 END r 0 01 mm 2 9C De 9_C 29C or ror 35 3 2 rm vm foc mixf mix Mixf 102 0 001 3 35e 8 5 30e 5 0 002 1 0 81 0 19 82 02 42 22 003 005 007 009 2 35e 7 6 37e 7 1 24e 6 2 04e 6 1 26e 5 2 01e 4 4 52e 4 8 04e 4 1 26e 3 002 002 002 002 1 463 1 384 1 350 1 72 571 421 446 453 217 907 0 116 170 197 212 093
269. 0 10 0 10 0 SURFACE SPECIES Dzombak Morel 1990 p 259 CO fE SURFACE Zt js Ej Dzombak and Morel 1990 8 URFACE _ SPECIES 27 27 A 0 09 g X TR H VN
270. 1 36x10 4 g L E Nta 40 75 Na PHREEQC 3 40 15 X3 MIZ le7 le7 H le7 le7 le7 le7 le7 le7 le7 le7 40 mj o Nta 20 20 Cl 10 0e 6mol L 10 0e 6mol L 4 9e 7mol L 4 9e 7mol L NH4 0 0 O2 3 125e 5mol L 3 125e 5mol L Nta3 5 23e 6mol L 0 Co2 5 23e 6mol L 0 Na 1 0e 3mol L 1 0e 3mol L CI 1 0e 3mol L 1 0e 3mol L 1 36e 4g L CINta ads 0 Co ads 0 Nta Nta
271. 1560 RETURN end USER_PRINT 10 DATA A Gibbsite B Gibbsite Kaolinite C Gibbsite Kaolinite D Kaolinite gt K mica E E Kaolinite gt K mica R K mica K feldspar 20 PRINT Transition Time K feldspar LA K B LA H4Si04 30 PRINT reacted 40 PRINT moles 50 FOR i 2 TO 7 60 READ s 70 1 5 1 1 1 GET i GET i 2 GET 1 3 80 NEXT i SELECTED OUTPUT file ex6C sel reset false USER PUNCH heading pH log K log H4Si04 10 PUNCH LA K LA H LA H4Si04 END SOLUTION 21 PHASES phreeqc dat SELECTED_OUTPUT 22 6 ex64 B se
272. 22 23 06962 MIX 3 3 93038 24 25 06962 MIX 5 5 93038 26 27 06962 7 7 93038 28 29 06962 9 9 93038 30 31 06962 MIX 11 11 93038 32 06962 MIX 13 13 93038 34 06962 MIX 15 15 93038 36 06962 MIX 17 17 93038 38 06962 MIX 19 19 93038 40 06962 MIX22 1 20886 22 9114 MIX24 3 20886 24 19114 26 5 20886 26 79114 MIX 28 7 20886 28 79114 MIX 30 9 20886 30 79114 MIX 32 11 20886 32 79114 MIX 34 13 20886 34 79114 MIX 36 15 20886 36 79114 MIX 38 17 20886 38 79114 MIX 40 19 20886 40 79114 TRANSPORT cells 20 shifts 5 flow d forward timest 3600 bcon flux flux diffc 0 0 06962 06962 06962 06962 06962 MIX 12 14 MIX 16 MIX 18 MIX 20 MIX 23 MIX 25 MIX 27 MIX 29 MIX 31 MIX 33 MIX 35 MIX 37 MIX 39 MIX 41 MIX MIX MIX MIX MIX 10 12 14 16 18 20 co Q A N 10 12 14 16 18 20 93038 93038 93038 93038 93038 20886 20886 20886 20886 20886 20886 20886 20886 20886 20886 10 33 35 37 39 06962 41 23 25 27 29 19114 33 35 37 39 9114 41 93038 93038 93038 93038 93038 06962 06962 06962 06962 19114 19114 19114 19114 19114 19114 19114 19114 length 0 1 disp 0 015
273. 3 a 0 19 3 42 3 61 Fe 0H 3 Goethite 6 09 3 41 9 50 Fe00H Gypsum 0 63 5 21 4 58 CaS04 2H20 2 g 41 22 1 82 43 04 H2 Hausmannite 1 57 19 56 17 99 d Hematite 14 20 6 81 21 01 Fe2 Jarosite K 1 52 42 23 34 71 6 Manganite 2 39 6 21 3 82 Mn00H Melanterite 19 35 21 56 2 21 FeS04 7H20 2 5 0 70 3 66 2 96 02 Pyrochroite 8 08 7 12 15 20 Mn OH 2 Pyrolusite 6 95 5 29 1 66 Mn02 H20 Quartz 0 11 4 06 3 96 5102 Rhodochrosite 3 27 14 40 11 13 MnC03 Sepiolite 1 16 16 92 15 76 Mg2Si307 50H 3H20 Sepiolite d 1 74 16 92 18 66 Mg2Si307 50H 3H20 Siderite 13 13 24 02 10 89 FeC03 2102 8 1 35 4 06 2 71 5102 Talc 6 04 27 44 21 40 Mg3Si4010 0H 2 Uraninite 12 67 4 40 17 06 U02 12 Reading data base Reading input data for simulation 1 TITLE 1kg water
274. C2 17053 11571 21246 19703 17053 11571 21246 19703 17053 11571 21246 19703 17053 11571 21246 19703 17053 11571 21246 19703 17053 11571 21246 MIX 57 37 0 35027 77 57 0 38368 97 77 0 46286 117 97 0 81000 17 17 0 90712 38 17 0 57098 58 38 0 35027 78 58 0 38368 MIX 98 78 0 46286 118 98 0 81000 18 18 0 90712 MIX 39 18 0 57098 59 39 0 35027 79 59 0 38368 99 79 0 46286 119 99 0 81000 19 19 0 90712 MIX 40 19 0 57098 60 40 0 35027 80 60 0 38368 100 80 0 46286 120 100 0 81000 20 20 0 90712 MIX 41 20 0 57098 MIX 61 441 0 35027 MIX 81 61 0 38368 MIX 101 81 0 46286 MIX 121 101 0 81000 TRANSPORT cells 20 shifts 5 flow direction forward timest 3600 tempr bcond flux flux 3 0 57 TT 97 117 38 38 58 78 98 118 39 39 59 79 99 119 40 40 60 80 100 120 41 41 61 81 101 121 c 45270 44579 42143 19000 09288 21656 45270 44579 42143 19000 09288 21656 45270 44579 42143 19000 09288 21656 45270 44579 42143 19000 09288 21656 45270 44579 42143 19000 TT 97 11
275. Ca 4655 Mg 1609 Na 5 402 6 642 charge C 00396 S 004725 As 05 umol kgw END USE solution 1 EQUILIBRIUM PHASES 1 Dolomite 0 0 1 6 Calcite 0 0 0 1 SAVE solution 1 8 prints initial condition to the selected output file SELECTED OUTPUT file exl4 sel reset false step USER PUNCH head m Ca m Mg m Na umol As pH and surface 10 PUNCH TOT Ca TOT Mg TOT Na TOT As 1e6 LACH END PRINT 8 skips print of initial exchange and initial surface to the selected output file selected out false EXCHANGE 1 equil with solution 1 X 1 0 SURFACE 1 equil solution 1 assumes 1 10 of iron is HFO Hfo_w 0 07 END SOLUTION 0 20 x precipitation pH 4 6 pe 4 0 02 g temp 25 units mmol kgw Ca 191625 Mg 035797 122668 Cl 133704 C 01096 S 235153 EQUILIBRIUM PHASES 0 Dolomite 0 0 Calcite 0 0 C02 g 1e5 SAVE solution 0 END PRINT selected out true ADVECTION cells 1 600 30 0 7 charge 1 6 0 1 10 END shifts 200 print frequency 20 Parkhurst 1996 1 37 EQUILIBRIUM_PHASES 1
276. SOLUTION f SURFACE Forward and inverse modeling Initial conditions Printing and numerical method Stoichiometry and thermodynamic data New simulation END j New Exchange species SOLUTION SPECIES log K Line 0 SOLUTION SPECIES Line 1a SO4 2 SO4 2 Line 2a log k 0 0 Line 5a gamma 5 0 0 04 Line lb SO4 2 9H 8e HS 4H20 Line 2b log k 33 652 Line 3b delta h 40 14 Line 5b gamma 3 5 0 0 Line lc H20 OH H Line 2c log_k 14 000 Line 3c delta_h 13 362 kcal Line 4c a e 283 971 0 05069842 13323 0 102 24447 1119669 0 Line 5c gamma 3 5 0 0 Line 1d HS S2 2 H Line 2d log_k 14 528 Line 3d delta h 11 4 Line 6 no check Line 7d mole balance 2 2 Line 0 SOLUTION SPECIES Line 1 JYXKAY Association reaction
277. SURFACE 1 2 Line 0a SURFACE 1 Surface in equilibrium with solution 10 Line 1a equilibrate with solution 10 Line 2a Surfa w 1 0 1000 0 33 Line 2b Surfa s 0 01 Line 2c Surfb 0 5 1000 0 33 Line 0b SURFACE 3 Sites related to pure phase and kinetic reactant Line 1b equilibrate with solution 10 Line 3a Surfc wOH Fe OH 3 a equilibrium phase 0 1 1e5 Line 3b Surfc sOH Fe OH 3 a equilibrium phase 0 001 Line 3b Surfd sOH Al OH 3 a kinetic 0 001 2e4 Line 4 no edl Line 0c SURFACE 5 Explicit calculation of diffuse layer composition Line 1c equilibrate with solution 10 Line 2d Surfe w 0 5 1000 0 33 Line 5 diffuse layer 2e 8 Line 6 only counter ions Line 0 1 SURFACE 2677 number 4 description SURFACE
278. TOT Fe tri le6 LA H SI Goethite END SOLUTION 0 1mmol kgw Fe di EQUILIBRIUM_PHASES TE RATES Fe_di_ox 159 Basic TOT line 10 molality SI line 30 ACT OH line 40 Line 40 moles CTIME SAVE SAVE TIME sub KINETICS
279. Xa 0 _ exchange master species X Xa X Xa EXCHANGE SPECIES logK 0 EXCHANGE _ SPECIES EXCHANGE EXCHANGE SPECIES SAVE exchange and USE exchange PHASES logK logK NS Line 0 PHASES Line la Gypsum Line 2a CaS0O4 2H20 Cat2 SO4 2 2H20 Line 3a log k 4 58 Line 4a delta h 0 109 analytic
280. 0 0 0 0 0 0 KA1Si308 0 0 0 0 0 0 10 0 TITLE Example 6A2 Find amount of K feldspar dissolved to reach kaolinite saturation USE solution 1 EQUILIBRIUM PHASES 1 Gibbsite Kaolinite K mica K feldspar END 0 0 0 0 0 0 0 0 0 0 KA1Si308 0 0 0 0 10 0 TITLE Example 6A3 Find amount of K feldspar dissolved to reach K mica saturation USE solution 1 EQUILIBRIUM PHASES 1 Gibbsite Kaolinite K mica K feldspar END 0 0 0 0 0 0 0 0 0 0 0 0 KA1Si308 0 0 10 0 TITLE Example 6A4 Find amount of K feldspar dissolved to reach K feldspar saturation USE solution 1 EQUILIBRIUM PHASES 1 Gibbsite 0 0 0 0 Kaolinite 0 0 0 0 K mica 0 0 0 0 K feldspar 0 0 151308 10 0 END TITLE Example 6A5 Find point with kaolinite present but no gibbsite USE solution 1 EQUILIBRIUM PHASES 1 Gibbsite 0 0 KA1Si308 10 0 Kaolinite 0 0 1 0 END TITLE Example 646 Find point with K mica present but no kaolinite USE solution 1 EQUILIBRIUM PHASES 1 Kaolinite 0 0 KA1Si308 10 0 K mica 0 0 1 0 END TITLE Example 6B Path between phase boundaries USE solution 1 EQUILIBRIUM PHASES 1 Kaolinite 0 0 0 0 Gibbsite 0 0 0 0 K mica 0 0 0 0 K feldspar 0 0 0 0 REACTION 1 K feldspar 1 0 0 04 0 08 0 16 0 32 0 64 1 0 2 0 4 0 8 0 16 0 32 0 64 0 100 200 umol END TITLE Example 6C kinetic calculation SOLUTION 1 units mol kgw Al 1 e 13 K 1 e 13 Si 3 e 13 EQUILIBRIUM PHASES 1 Gibbsite 0 0 0 0
281. 000 005 004 Input Delta pH Al Alkalinity C 4 C 4 Ca 1 0 Mg Na 0 0 80 2 S 6 Si Solution fractions Solution 1 Solution 2 Phase mole transfers Halite Gypsum Kaolinite C02 g Calcite Chalcedony Biotite KMg3A1Si3010 OH 2 Plagioclase Na0 62Ca0 38A11 38512 6 800e 000 3 407e 003 0 000e 000 0 000e 000 8 951e 004 1 796 006 0 000e 000 0 000e 000 1 199e 003 0 000e 000 2 600e 004 6 501 006 3 000e 005 0 000e 000 0 000e 000 0 000e 000 4 000e 005 1 000e 006 7 101 005 8 980 007 2 590e 004 0 000e 000 0 000e 000 0 000e 000 0 000e 000 0 000e 000 2 500e 005 0 000e 000 4 100e 004 0 000e 000 Minimum 1 000e 000 1 000e 000 1 000e 000 1 000e 000 Minimum 1 600e 005 1 490e 005 1 500e 005 1 413e 005 282e 004 403e 004 3 061e 004 2 490e 004 1 106e 004 8 680e 005 084e 004 473e 004 1 370e 005 1 758e 004 Redox mole transfers 6208 Sum of residuals epsilons in documentation Sum of delta uncertainty limit Maximum fractional error in element concentration Model contains minimum number of phases 797e 000 000e 000 933e 004 000e 000 199e 003 665e 004 000e 005 000 000 100 005 011e 005 590 004 000 000 000 000 500 005 100 004 BM SSNN AR SWNE SHS Maximum 000e 000 000e 000 m LA Maximum 110e 005 588e 00
282. 5 33e 4 solids 3 75e3 rate km MOL CoNta M solids kd moles rate TIME if M moles lt 0 then moles M SAVE moles end KINETICS 1 10 Four kinetic reactions for all cells 8 1 20 HNTA 2 formula C 3 12 H 1 968 0 4 848 0 424 1 Biomass formula H 0 0 m 1 36e 4 Co sorption formula CoCl2 m 0 0 tol le 11 CoNta_sorption formula NaCoNta m 0 0 tol le 11 SELECTED_OUTPUT file exl5 sel mol Nta 3 CoNta HNta 2 Cot2 USER PUNCH heading hours sorb CoNta sorb Biomass start 10 punch TOTAL_TIME 3600 1800 3600 TOTAL_TIME 3600 900 3600 20 punch KIN Co_sorption 3 75e3 30 punch KIN CoNta_sorption 3 75e3 40 punch KIN Biomass end TRANSPORT First 20 hours have NTA and cobalt in infilling solution cells 10 4 20 length 1 0 5 shifts 20 40 time step 3600 4 1800 flow direction forward boundary condition flux flux dispersivity 05 correct disp true diffusion coef 0 0e 9 punch cells 10 20 punch frequency 1 2 print cells 10 20 print frequency 5 10 END PRINT selected out false SOLUTION O New infilling solution same as background solution units umol L pH 6 C 49 0 0 62 5 Na 1000 Cl 1000 END PRINT selected out true TRANSPORT Last 55 hours with background infilling solution shifts 55 110 END
283. 6 61 Ca 1 20 11 28 Mg 1 01 4 54 Na 02 31 89 K 02 2 54 Fe 2 001 0004 TDIC 4 30 6 87 SO4 16 19 86 H2S 0 26 CI 02 17 85 6 13C 7 0 1 4 2 3 0 2 6 34S 6 97 0 9 16 3 1 5 8 3S 2 22 1 7 0 14C 52 3 8 0 11 3 24 Plummer 1990 CH2O Ca Na2 Mg Na2 5 34S 2 o 613C 30 Plummer 1990 PHREEQC
284. Aq Ac 1 1 0 4 2 0 0 917 Pv 1 917 Vs l Vs 2 11 TRANSPORT E TRANSPORT Appelo and Postma 1993 p 433 ADVECTION 12 PHREEQC 0 C KCl 25 C
285. Ca 384 Mg 043 Na 141 K 036 Cl 236 C 1 02 8 3 5 6 1 3 NC3 208 N 5 237 REACTION 1 H20 0 52 73 moles SAVE solution 2 END water Ikg KAA55 Smol 20 52 8mol 55 5x 0 95 20 MIX 3 SAVE 3 3 2 1kg 18 Oklahoma Parkhurst 1996 PHREEQC
286. DOANALYTICAL SOLUTION RETSROATION 1 0 MMOL KG WATER OR TEMPERATURE C 1 DISTANCE IN METERS 12 GEER 3 Cl R 1 PHREEQC 6 Cx 0 fort 0 x 0 0 ft gt 0 MIR De PHREEQC 12 Cl Na
287. EXCHANGE 1 IF SURFACE 1 2mnmol 10
288. Kaolinite 0 0 0 0 K mica 0 0 0 0 KINETICS 1 K feldspar parms 1 36e 11 m0 2 16 m 1 94 step divide le 6 steps le2 le3 le4 le5 le6 le7 le8 INCREMENTAL REACTIONS true RATES K feldspar start 10 REM store the initial amount of K feldspar 20 IF EXISTS 1 0 THEN PUT M 1 30 REM calculate moles of reaction 40 SR kfld SR K feldspar 50 moles PARM 1 M MO 0 67 1 SR kfld TIME 60 REM The following is for printout of phase transitions 80 Start Gibbsite 90 if ABS SI Gibbsite le 3 THEN GOTO 150 100 1 2 110 GOSUB 1500 150 REM Start Gibbsite gt Kaolinite 160 if ABS SI Kaolinite gt le 3 THEN GOTO 200 170 1 3 180 GOSUB 1500 200 REM End Gibbsite gt Kaolinite 210 if ABS SI Kaolinite gt le 3 OR EQUI Gibbsite gt 0 THEN GOTO 250 220 1 4 230 GOSUB 1500 250 REM Start Kaolinite gt K mica 260 if ABS SI K mica gt le 3 THEN GOTO 300 270 i 5 280 GOSUB 1500 300 REM End Kaolinite gt K mica 310 if ABS SI K mica gt le 3 OR EQUI Kaolinite gt 0 THEN GOTO 350 320 i 6 330 GOSUB 1500 350 REM Start K mica K feldspar 360 if ABS SI K feldspar gt le 3 THEN GOTO 1000 370 1 7 380 GOSUB 1500 1000 SAVE moles 1010 END 1500 REM subroutine to store data 1510 if GET i gt M THEN RETURN 1520 1 1530 PUT TOTAL TIME i 1 1540 1 2 1550 PUT LA 5104 1 3
289. N NN NN ON expe GOSUB linel line2 ON READ DATA REM RESTORE line READ line DATA RETURN SGN a a 1 1 SIN a SQR a SQRT a QRT a Ja Str a TAN a VAL string WHILE expression While WEND ADVECTION KINETICS TRANSPORT TRANSPORT PHREEQC ADVECTION TRANSPORT cells 5 Shifts 25 time step 3 15e7 flow direction forward boundary conditions 1ux constant lengths 4
290. SOLUTION SPREAD units mmol L Number pH Si Ca Mg Na K Alkalinity S 6 Cl 1 6 2 0 273 0 078 0 029 0 134 0 028 0 328 2 6 8 0 41 0 26 0 071 0 259 0 04 0 895 INVERSE MODELING 1 solutions 1 2 uncertainty 0 025 range phases Halite Gypsum Kaolinite precip Ca montmorillonite precip C02 g Calcite Chalcedony precip Biotite dissolve Plagioclase dissolve balances 0 01 0 025 0 014 0 03 Ca 0 05 0 025 PHASES Biotite KMg3A1Si3010 OH 2 6H 4H20 K 3Mg 2 Al OH 4 3H4Si04 log k 0 0 No log k Inverse modeling only Plagioclase Na0 62Ca0 38A11 38Si2 6208 5 52 H 2 48H20 0 62Na 0 38Ca 2 1 38A1 3 2 62H4Si04 log k 0 0 No log k inverse modeling only END solutions PHREEQC SOLUTION SO
291. al Guggenheim g1 Guggenheim 2 0 0428 0 9991 SAVE 0 5 2 al 1 90 USE PHASES SAVE solid solution and USE solid solution
292. evaporation SOLUTION 1 Black Sea water units mg L density 1 014 pH 8 0 estimated Ca 233 Mg 679 Na 5820 K 193 S 6 1460 10340 35 C 1 CO2 g 3 5 SOLUTION 2 Composition during halite precipitation units mg L density 1 271 pH 5 0 estimated Ca 0 0 Mg 50500 Na 55200 K 15800 S 6 76200 Cl 187900 Br 2670 E 1 C02 g 3 5 INVERSE MODELING solution 1 2 uncertainties 025 range balances Br K Mg phases H20 g pre Calcite pre 02 6 pre Gypsum pre Halite END x4 PIT Br FI SU Ie ECarpenter 1978 FEH WEA T FZKB HAY RUE HR 50 SOLUTION INVERSE_MODELING 2 1 2 5
293. po Line 4 davies davies Davies gamma or davies davies 1 u ze davies d avies Lines 1 2 Line 1 Line 2 lines 1a 2a 1d 2d log K 0 0 log k 0 0 lines 1p 2b le 2e Na X NaX
294. punch_cells print_cells 20 10 punch_frequency print_frequency 10 10 USER_PUNCH 20 44 T 75 10 20 15 16 Nta 20 55 5 5 10 HNta2 pH 13 Nta 10 30 Nta Nta 30 40 CoNta Co2
295. t t t t t t mg kgw aS HCO3 t Line 12a 10 11 t 10 2 t 0 05 t 6 9 t 23 t 6 t 10 5 t 61 t soln 10 11 Line 12b 1 t 12 1 t O 1 t t 17 t 6 t 9 t 55 t My well 1 Line 12c 5 t 14 1 t 0 2 t t 27 t 9 t 9 5 t 70 t My well 5 Line 0 SOLUTION SPREAD Line 1 0 J temp 2 temperature temp temperature temp temp t emp temperature t emperature temperature 25 0 Line 2 pH pH pH pH pH pH pH ph pH pH 7 0 Line 3 pe pe pe pe pe pH pe pe Pe pe 4 0 Line LAMEER redox AL IU HX redox couple
296. 0 2 m 0 1 SAYVE USE EQUILIBRIUM PHASES EXCHANGE MASTER SPECIES EXCHANGE SPECIES KINETICS SAVE exchange and USE exchange GAS PHASE b GAS_PHASE j EQUILIBRIUM_PHASES fig XX TK
297. 1 Activity of water 0 981 Ionic strength 6 748e 01 Mass of water kg 1 000 00 Total carbon mol kg 2 180e 03 Total C02 mol kg 2 180e 03 Temperature deg C 25 000 Electrical balance s 17 936 04 Percent error 100 Cat An Cat Ant 0 07 Iterations 7 Total H 1 110147e 02 Total 0 5 563047e 01 Redox couples Redox couple pe Eh volts DEMO 4 6737 0 2765 0 2 0 0 12 3893 0 7329 Distribution of species Lo Log Log Species Molality Activity Molality Activity Gamma OH 2 674e 06 1 629 06 5 573 5 788 0 215 H 7 981 09 6 026 09 8 098 8 220 0 122 H20 5 551 01 9 806 01 0 009 0 009 0 000 4 2 180 03 HC03 1 514e 03 1 023e 03 2 820 2 990 0 170 MgHCO3 2 195 04 1 640 04 3 658 3 185 0 127 NaHC03 1 667 04 1 948 04 3 18 3 110 0 067 MgC03 8 913 05 1 041 04 4 050 3 982 0 067 NaC03 6 718e 05 5 020e 05 4 173 4 299 0 127 CaHC03 4 597e 05 3 106e 05 4 337 4 508 0 170 C03 2 3 821e 05 959 06 4 418 5 099 0 681 CaC03 2 725e 05 3 183e 05 4 565 4 497 0 067 C02 1 210e 05 1 413 05 4 917 4 850 0 067 1 255e 08 1 183e 10 7 901 9 927 2 025 002 C03 2 2 1 814 09 5 653 10 8 741 9 248 0 506 MnC03 2 696e 10 3 150 10 9 569 9 502 0 067 MnHCO3 6 077 11 4 541 11 10 216 10 343 0 127 U02C03 7 429 12 8 678e 12 11 129 11 062 0 067 FeC03 1 952e 20
298. 1 0 2 0 dispersivities 4 0 1 0 2 correct disp t rue diffusion coefficient 1 0e 9 stagnant 1 6 8e 6 0 3 0 1 thermal_diffusion 3 0 0 5e 6 initial time 1000 print cells 1 3 5 print frequency 5 punch cells 2 5 punch frequency 5 dump aump f dump frequency 10 dump restart 20 Lin Lin Lin Lin Lin Lin Lin Lin Lin Lin O0 OO 1 O0 OT PWN FO PP PI e Lin Lin Lin Lin Lin Lin Lin Lin Lin 0 00 00 00 00 00 00 000000 0 Lin file Line 20 warnings false Line 0 18 TRANSPORT TRANSPORT Line 1 cells X Cells cells cells c ells XG cells Line 2 44 shifts shifts shifts shifts s hifts FEM shifts shift
299. 1 0mol REACTION 0 25 0 5 0 75 1 0 INCREMENTAL _REACTIONS 1 INCREMENTAL_REACTIONS 2 INCREMENTAL_REACTIONS 1 0 25 0 75 1 5 2 5 mol PHASES N
300. 10 ACHR CY Z KINETICS 10 H 10 m KINETICS 10 NaZ 0 1m Na 0 1 EXCHANGE_SPECIES Z 2 Line 0 EXCHANGE 1 Exchanger in equilibrium with solution 1 Line 1a X 1 0 Line lb Xa 0 5 Line 2 CaY2 Ca Montmorillonite equilibrium_phase 0 165 Line 3 equilibrate with solution 1 2 Line 0 EXCHANGE O2 F4 number J amp zf description 1 Line 1 26 76 4 exchange site Zt amount exchange site
301. 2 Gypsum 4 169e 001 4 907e 001 4 612e 001 CaS04 2H20 Halite 1 975 001 2 033 001 1 901 001 NaCl Redox mole transfers Sum of residuals epsilons in documentation 1 947e 002 Sum of delta uncertainty limit 7 804e 000 Maximum fractional error in element concentration 2 500e 002 Model contains minimum number of phases Summary of inverse modeling Number of models found 1 Number of minimal models found 1 Number of infeasible sets of phases saved 6 Number of calls to cll 22 18 Madison Madison Plummer 1990 1990 m13C 34S Plummer 1 Fi ul Plummer fll fi A 1990 Ex BK yii
302. 2 7kg L 1 6molL PHREEQC 200 HI D ARRATI P 0 1 pH i T FP E FP E AE Mosier 1991 1 10to 20ppm 1 3 1 2 6 mmol L
303. 3 pH pe 02 0 67 5 24 e 3 SOLUTION 1 20 0 001 mM KCl units mol kgw temp 25 4 Column is at 25C pH 7 0 pe 12 0 02 g 0 67 K le 6 Cl 1le 6 EXCHANGE 1 20 KX 0 048 TRANSPORT Make column temperature OC displace Cl cells 20 shifts 19 flow d forward bcon flux flux length 1 0 disp 0 0 8 No dispersion diffc 0 0 No diffusion thermal diffusion 1 0 No retardation for heat PRINT reset false END SOLUTION 0 Fixed temp 24C and NaCl conc first type boundary cond at inlet units mol kgw temp 24 pH 7 0 pe 12 0 02 g 0 67 Na 24 e 3 Cl 24 e 3 SOLUTION 20 Same as soln 0 in cell 20 at closed column end second type boundary cond units mol kgw temp 24 pH 7 0 pe 12 0 02 g 0 67 Na 24 e 3 Cl 24 e 3 EXCHANGE 20 NaX 0 048 TRANSPORT Diffuse 24C NaCl solution from column end shifts 1 flow d diffusion bcon constant closed thermal diffusion 3 0 heat is retarded equal to Na diffe 0 9 2 5 timest 1 0 10 317 19 substeps will be used SELECTED OUTPUT file ex12 sel high precision true reset false dist true temp true USER PUNCH head Na mmol K mmol Cl mmol 10 PUNCH TOT Na 1000 TOT K 1000 TOT C1 1000 END 12 31 EXCHANGE_SPECIES 1 KX KNa log_k 0 0 2
304. 4 Na0 62Ca0 38A11 38512 6208 Redox mole transfers Sum of residuals epsilons in documentation Sum of delta uncertainty limit 1 710e 005 1 588e 005 224e 005 100e 004 3 563e 004 1 309e 004 1 317e 005 1 582e 004 Maximum fractional error in element concentration Model contains minimum number of phases 5 074e 5 074e 000 000 5 000e 002 NaCl CaS04 2H20 A12Si205 OH 4 C02 CaC03 5 154 005 1 370e 005 1 935e 004 Solution 1 pH Al Alkalinity C 4 C 4 Ca Cl 0 Mg Na 0 0 SI S 6 Si Solution 2 o0 Input 200e 000e 000 000 280e 004 000e 825e 800e 400e 000 000 800e 900e 340 000 000 000e 730 000 004 005 005 005 005 004 000 000 005 004 Input oo Delta 246e 000e 002 000 500e 006 000 000 900e 006 000 000 000e 007 000e 000 000 000 000 000 000 000 000 000 000 000 000 000 000 000 Delta Input Delta 76 1 212 000 335 004 000 825 410 400 000 000 730 900 340 000 000 000 730 000 000 000 004 005 005 005 005 004 000
305. 4 1 1 0 1 0 15 3 2 5 5400 12 8 3 0 21 4 3 0 16 1 15 3 2 5 0 5 9 16 500 15 6 1 9 25 0 23 15 8 4 3 1 0 1 0 15 8 2 5 3 8 13 000 12 5 5 0 20 0 43 15 9 3 8 12 900 13 4 5 0 20 0 3 3 16 0 PHREEQC Ca Na2 10 EB 10000 Mg Na2 0 13000 F
306. 5 159e 004 3 703e 004 1 182e 004 6 906 005 1 317e 005 m 1 582e 004 5 574 000 5 574 000 5 000e 002 NaCl CaS04 2H20 A12Si205 OH 4 C02 CaC03 Si02 1 370e 005 1 935e 004 Summary of inverse modeling Number of models found 2 Number of minimal models found 2 Number of infeasible sets of phases saved 20 Number of calls to cll 62 17 H2O0 amp FPF 50 17 TITLE Example 17 Inverse modeling of Black Sea water
307. 5 HS04 5 141 08 4 276 08 7 289 Saturation indices Phase SI log IAP log KT Anhydrite 0 22 4 58 4 36 CaS04 Gypsum 0 00 4 58 4 58 CaS04 2H20 H2 g 35 51 35 51 0 00 H2 Hos 116 81 158 45 41 64 H2S 02 g 12 11 71 01 83 12 02 Sulfur 87 18 122 94 35 76 5 3 PHREEQC 15 FERA AE CA PC02 10 2 0 atm B 10 C 70 30 D E 3 TITLE Example 3 part A Calcite equilibrium at log Pco2 2 0 and 25C SOLUTION 1 Pure water pH 7 0 temp 25 0 EQUILIBRIUM PHASES C02 g Calcite SAVE solution 1 END TIT
308. 6 000e 000 0 000e 000 825e 004 0 000e 000 800e 005 3 900e 006 400e 005 0 000e 000 000 000 0 000 000 800e 005 1 000e 007 900e 005 0 000e 000 340e 004 0 000e 000 000e 000 0 000e 000 000 000 0 000 000 000e 005 0 000e 000 730e 004 0 000e 000 Input Delta 800e 000 3 407e 003 000e 000 0 000e 000 951e 004 796e 006 000e 000 0 000e 000 199 003 0 000 000 600 004 6 501e 006 000e 005 0 000e 000 000 000 0 000 000 000e 005 1 000e 006 101 005 8 979 007 590e 004 0 000e 000 000e 000 0 000e 000 000e 000 0 000e 000 500e 005 0 000e 000 100e 004 0 000e 000 Minimum 000 000 1 000 000 000 000 1 000 000 Minimum Input Delta 6 212e 000 000e 000 335e 004 000e 000 825e 004 410e 005 400e 005 000e 000 730e 005 900e 005 340e 004 000e 000 000e 000 000e 005 730 004 Input Delta 6 797e 000 000 000 933e 004 000e 000 199e 003 665e 004 000e 005 000e 000 100e 005 011e 005 590e 004 000e 000 000e 000 500e 005 100e 004 Maximum 1 000e 000 1 000e 000 Maximum Halite Gypsum Kaolinite Ca Montmorillon Ca0 165412 33813 67010 0H 2 C02 g Calcite Biotite KMg3A1Si3010 OH 2 Plagioclase 1 600e 005 1 490e 005 1 500e 005 1 413e 005 3 392e 005 5 581e 005 8 090e 005 2 928e 004 2 363e 004 1 240e 004 1 007e 004 1 370e 005 1 758e 00
309. 66 86 27 47 67 87 28 48 68 88 29 49 69 89 30 50 10 90 10 10 3l COO oO Qo oO oO 46286 81000 90712 57098 35027 38368 46286 81000 90712 57098 35027 38368 46286 81000 90712 57098 35027 38368 46286 81000 90712 57098 35027 38368 46286 81000 90712 57098 35027 38368 46286 81000 90712 57098 35027 85 105 26 26 46 66 86 106 27 27 4T 67 87 107 28 28 48 68 88 108 29 29 49 69 89 109 30 30 50 70 90 110 3l 3l ol 42143 19000 09288 21656 45270 44579 42143 19000 09288 21656 45270 44579 42143 19000 09288 21656 45270 44579 42143 19000 09288 21656 45270 44579 42143 19000 09288 21656 45270 44579 42143 19000 09288 21656 45270 105 46 66 86 106 47 67 87 107 48 68 88 108 49 69 89 109 50 70 90 110 51 71 o o c 11571 21246 19703 17053 11571 21246 19703 17053 11571 21246 19703 17053 11571 21246 19703 17053 11571 21246 19703 17053 11571 21246 19703 MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MIX MI
310. 7 58 78 98 118 59 79 99 119 60 80 100 120 61 81 101 121 oO o o c 19703 17053 11571 21246 19703 17053 11571 21246 19703 17053 11571 21246 19703 17053 11571 21246 19703 17053 11571 PRINT END diffc 0 0 length 0 10 disp 0 015 stag 5 reset false SOLUTION 0 Original solution reenters units mmol l pH 7 0 pe 13 0 02 g 0 7 K 1 0 N 5 1 0 TRANSPORT shifts 10 punch frequency 10 punch cells 1 20 SELECTED OUTPUT file ex13c sel reset false solution distance true USER PUNCH head Cl mmol Na mmol 10 1 1000 1000 END Hu stag 5 36 ODO E 36 121 1 20 K 13
311. CH mol2 220 GOTO 300 250 REM in gap 260 PUNCH 1e 10 270 PUNCH 1e 10 300 PUNCH S_S Aragonite 310 PUNCH S S Strontianite end END Total of 0 001 to 0 1 moles of SrC03 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 SrC03 added USE solution 1 USE solid solution 1 REACTION 1 SrCO3 1 0 uo Moles of misc end members if in gap Moles of misc end members if not Moles aragonite Moles Strontianite 10 0 in 100 steps END 0 0048 0 8579 0 001 10A 10 0 0048 0 005mol 10B
312. CT H k2 ACT CO2 k3 ACT H20 120 rem 1e 3 converts mmol to mol 130 rate area 1e 3 rf 1 10 2 3 si cc 140 moles rate TIME 200 SAVE moles Line 3a end Line lb Pyrite Line 2b start Basic Basic Basic Basic Basic Basic Basic Basic Basic Basic Basic 1 rem PARM 1 2 rem PARM 2 3 rem PARM 3 4 rem PARM 4 10 1 lt 0 then goto 200 20 if SI Pyrite 0 then goto 200 30 lograte 10 19 PARM 1 PARM 2 LOG10 M MO 40 lograte lograte PARM 3 LM 02 PARM 4 LM H 50 moles 10 lograte TIME 60 if moles gt M then moles M 200 SAVE moles log10 A V 1 dm exp for M MO exp for 02 exp for H Line 3b end Line 0 RATES RATES Line 1 of rate expression XE EX TUE T Grammre ofrate expression Line 2 start start Basic Basic Zt fZBasic P l numbered Basic statement Zt 7 fLBasic P5 Hf numbe red Basic statement
313. ES 0 0 KAlSi308 0 THAJSUN O 6A2 6A4 4 6A1 6A4 229 Hi for dg mui 10 0mol 6b H E
314. EX MBOKA MP EARE AAR RE H length lengths or l engths Clist of lengths 1 RE Om WT ELE SIUS lengths cells lengths 4 1 0 1 0 4 1 Line 7 WEUS dispersivities list of dispersivities 2 dispersivities disp dispersivity dispersivities dis persivity dis persivities list of dispersivities 7E CAEN TAY BUS GK UE GE BI on BU LA AX BU Fil AP DCT a a BFS BE A BC AS Za Se J PT SEER PS EDS 4 0 1 0 1 4 0 Line 8 correct_disp True or False 1 l cells correct_disp co rrect
315. Fe trit3 4 H20 Fe tri3 0H 4 5 4 H log k 6 3 delta h 14 3 kcal Fe tri 3 Cl Fe triCl 2 logk 1 48 delta h 5 6 kcal Fe tri 3 2 Cl Fe triC12 log k 2 13 Fe tri 3 3 Cl Fe triCl13 log k Fe tri 3 S04 log k delta h Fe tri 3 HSO4 log k Fe_trit3 2 SO log k delta_h Fe tri 3 HP04 log k delta_h Fe tri 3 2 log k Fe tri 3 F log k delta h trit3 2 F log k delta h Fe trit3 3 F log k delta h PHASES Goethite Fe triO log k END SOLUTION 1 pH 7 0 pe 10 0 Fe di Na 10 Cl 10 EQUILIBRIUM PHA 1 13 2 Fe triS04 4 04 3 91 kcal Fe_triHS04 2 2 48 4 2 Fe tri S04 2 5 38 4 60 kcal 2 Fe triHP04 5 43 5 76 kcal 4 Fe triH2P0442 5 43 Fe triF 2 6 2 2 1 1 _ 1 2 10 8 4 8 1 Fe triF3 14 0 5 4 kcal 3 Fe tri 3 2 H20 1 0 02 g 0 67 0 1 charge SES 1 02 g 0 67 RATES Fe di ox start 10 Fe di TOT Fe di 20 if Fe di lt 0 then goto 200 30 p_o2 10 SI 02 g 40 moles 2 91e 9 1 33e12 ACT 0H 7 2 p o2 Fe di TIME 200 SAVE moles end KINETICS 1 Fe di ox formula Fe di 1 0 Fe tri 1 0 steps 100 400 3100 10800 21600 5 04 4 8 64 4 1 728 5 1 728 5 1 728 5 1 728 5 INCREMENTAL_REACTIONS true SELECTED OUTPUT file ex9 sel reset false USER_PUNCH headings Days Fe 2 Fe 3 pH si goethite 10 PUNCH SIM TIME 3600 24 TOT Fe di 1e6
316. IBRIUM PHASES 1 Fix H 7 25 NaOH 10 0 END USE solution 1 USE surface 1 EQUILIBRIUM PHASES 1 Fix H 7 5 NaOH 10 0 END USE solution 1 USE Surface 1 EQUILIBRIUM PHASES 1 Fix H 7T 75 NaOH 10 0 END USE solution 1 USE surface 1 EQUILIBRIUM PHASES 1 Fix H 8 0 NaOH 10 0 END Zn le 4 USE solution 2 USE surface 1 EQUILIBRIUM PHASES 1 Fix H 5 0 NaOH 10 0 END USE solution 2 USE surface 1 EQUILIBRIUM PHASES 1 Fix H 5 25 NaOH 10 0 END USE solution 2 USE surface 1 EQUILIBRIUM PHASES 1 Fix H 5 5 NaOH 10 0 END USE solution 2 USE surface 1 EQUILIBRIUM PHASES 1 Fix H 5 75 NaOH 10 0 END USE solution 2 USE surface 1 EQUILIBRIUM PHASES 1 Fix H 6 0 NaOH 10 0 END USE solution 2 USE surface 1 EQUILIBRIUM PHASES 1 Fix H 6 25 NaOH 10 0 END USE solution 2 USE surface 1 EQUILIBRIUM PHASES 2 Fix H 6 5 NaOH END USE solution 2 USE surface 1 EQUILIBRIUM PHASES 1 Fix H 6 75 NaOH END USE solution 2 USE surface 1 EQUILIBRIUM PHASES 1 Fix H 7 0 NaOH END USE solution 2 USE surface 1 EQUILIBRIUM PHASES 1 Fix 7 25 Na0H END USE solution 2 USE surface 1 EQUILIBRIUM PHASES 1 Fix H 7 5 NaOH END USE solution 2 USE surface 1 EQUILIBRIUM PHASES 1 1 7 75 NaOH END USE solution 2 USE surface 1 EQUILIBRIUM PHASES 1 Fix H 8 0 NaOH END PHREEQC Dzombak Morel 1990 10 0 10
317. LE Example 3 part B SOLUTION 2 Seawater units ppm pH 8 22 pe 8 451 density 1 023 temp 25 0 Ca Mg Na K Si Cl Alkalinity S 6 END TITLE Example 3 part C MIX 1 1 0 7 2 0 3 SAVE solution 3 END 0 0 Definition of seawater 412 3 1291 8 10768 0 399 1 4 28 19353 0 141 682 as HCO3 2112 0 Mix 70 ground water 30 seawater TITLE Example 3 part D Equilibrate mixture with calcite and dolomite EQUILIBRIUM PHASES 1 Calcite Dolomit USE solution 3 END e 0 0 0 0 15 SOLUTION EQUILIBRIUM_PHASES 18 IREX 3 USE 8 o BY T C02 1 B D 2 E A 10 0mo1
318. LUTION_SPREAD SAVE uncertainty 0 025 2 5 pH PpH 0 05 pH balances balances phases balances 17 balances
319. N 3 0 03 as NH4 U 3443 ppb N 5 N 3 0 1 0 02 g 0 7 SOLUTION MASTER SPECIES U U 4 0 0 238 0290 238 0290 U 4 U 4 0 0 238 0290 U 5 002 0 0 238 0290 0 6 002 2 0 0 238 0290 SOLUTION SPECIES PHASES END primary master species for U is also secondary master species for U 4 U 4 U 4 log_k 0 0 U 4 4 H20 U OH 4 4 H log_k 8 538 delta h 24 760 kcal U 4 5 H20 U OH 5 5 H log k 13 147 delta h 27 580 kcal secondary master species for U 5 0 4 2 H20 002 4 H e log_k 6 432 delta_h 31 130 kcal secondary master species for U 6 0 4 2 20 002 2 4 2 log k 9 217 delta h 34 430 kcal 002 2 H20 UO2OH H log_k 5 782 delta_h 11 015 kcal 2002 2 2 20 002 2 0 2 2 2 log k 5 626 delta_h 36 04 kcal 3UO2 2 5H20 UO2 3 OH 5 5H log k 15 641 delta h 44 27 kcal 002 2 CO3 2 UO2CO3 log k 10 064 delta h 0 84 kcal UO2 2 2CO3 2 UO2 CO3 2 2 log k 16 977 delta h 3 48 kcal 002 2 3CO3 2 002 3 4 log k 21 397 delta h 8 78 kcal Uraninite 002 4 0 4 2 20 log k 3 490 delta h 18 630 kcal SOLU SOLUTION_SPECIES phreeqc dat
320. OLUTION MASTER SPECIES C C02 2 0 61 0173 12 0111 Cl Cl 0 0 Cl 35 453 Co Co 2 0 0 58 93 58 93 E e 0 0 0 0 0 0 H H 1 008 1 008 H 0 H2 0 0 1 008 H 1 H 1 1 008 N NH4 0 0 14 0067 14 0067 Na Nat 0 0 Na 22 9898 Nta Nta 3 3 0 1 j 0 H20 0 0 16 00 16 00 0 2 H20 0 0 18 016 0 0 02 0 0 16 00 SOLUTION SPECIES 2H20 02 4H 4e log k 86 08 gamma le7 0 0 2 H 2 e H2 log k 3 15 gamma le7 0 0 H H log k 0 0 gamma le7 0 0 e log k 0 0 gamma le7 0 0 H20 H20 log k 0 0 gamma le7 0 0 C02 C02 log k 0 0 gamma le7 0 0 Na Nat log k 0 0 gamma le7 0 0 Cl Cl log k 0 0 gamma le7 0 0 2 2 log k 0 0 gamma le7 0 0 H4 NH4 log k 0 0 gamma le7 0 0 ta 3 Nta 3 log k 0 0 gamma le7 0 0 ta 3 3H H3Nta log k 14 9 gamma le7 0 0 ta 3 2H H2Nta log k 13 3 gamma le7 0 0 ta 3 H HNta 2 logk 10 3 gamma le7 0 0 Nta 3 Co 2 CoNta log k 11 7 gamma 2 Nta 3 Co 2 CoNta2 4 log k 14 5 ga Nta 3 Co 2 H20 CoOHNta 2 log k 0 5 gamma 2 20 CoOH H log k 9 7 gamma Co 2 2H20 Co 0H 2 2H log k 22 9 gamma Co 2 3H20 Co 0H 3 3H log k 31 5 gamma C02 H20 HCO3 log k 6 35 gamma C02 H20 C03 2 2H log 16 68 gamma NH4 NH3 H log k 9 3 gamma H20 OH H log k 14 0 gamma END
321. OLUTION SPREAD and SOLUTION SPECIES EXCHANGE SPECIES log Line 0 EXCHANGE SPECIES Line la X X Line 2a log k 0 0 Line 1b X Na Nax Line 2b log k 0 0 o Lin gamma 4 0 075 0 00 00 000 000 0o 0o 0 N Q Line 1c 2X Ca 2 Cax2 Lin log k 0 8 Line 4c davies Line 1d Xa Xa Line 2d log k 0 0 Line 1e Xa Naxa Line 2e log k 0 0 Line 1f 2 2 CaXa2 Line 2f log k2 0 Line 0 EXCHANGE SPECIES Line 1 lines la 1d Line2 log klog K log_k 2 log K log_k logk l og_k l ogk log K 25 log log K log K
322. PHREEQC PHREEQC Interactive RC1 Phraci 5 3 Imut files Sopy Delete SOLUTION Line 0 SOLUTION 25 Test solution number 25 Line 1 temp 25 0 Line 2 pH7 0 charge Line 3 pe4 5 Line 4 redox 0 2 0 0 Line 5 units ppm Line 6 density 1 02 Line 7a Ca 80 Line 7b S 6 96 as 504 Line 7c S 2 1 ass Line 7d N 5 N 3 14 Line 7e O 0 8 0 Line 7f C 61 0 as HCO3 CO2 g 3 5 Line 7g Fe 55 ug kgs aSFe S 6 S 2 Pyrite Line 8a isotope 13C 12 1 permil PDB Line 8b isotope 34S 15 1 5 permil CDT Line 9 water0 5 kg Line 0 SOLUTION 25 number ii scription SOLUTION FF number
323. REMENTAL REACTIONS True true REACTION false KINETICS 0 1 1 10 1000 0 1 0 1 1 1 1 1 11 1 11 1 111 1 An KINETICS steps 100 in 2 steps INCREMENTAL REACTIONS 7 false 7 A CPU 0 0 1 0 1 0 10 0 100 0 0 1 0 INCREMENTAL REACTIONS true or false H F H o INCREMEN
324. SOLUTION U 4 U 4 log U 4 4 H20 U OH 4 4 log k 8 538 delta h 24 760 kcal U 4 5 H20 U OH 5 5 H log k 13 147 delta h 21 580 kcal U 4 2 H20 002 4 log k 6 432 delta h 31 130 kcal 0 4 2 20 002 2 4 2 log k 9 217 delta h 34 430 kcal 002 2 20 00209 log k 782 _ delta h 015 kcal 2U02 2 2H20 00220025 29 log k 626 delta h 6 04 kcal 3U02 2 5H20 uo2 3 0il 5H log k 5 641 delta h t 27 kcal 002 2 03 2 U02C03 log k E 064 delta_h 4 kcal U02 2 2C03 2 2 log k P delta_h 8 kcal 002 2 3C03 2 1020003 4 log k 397 delta h 24 78 kcal PHASES Uraninite U02 4 H U 4 2 H20 log k 490 dus h 18 630 kcal END TITLE Example 1 Add uranium and speciate seawater Beginning of initial solution calculations Initial solution 1 SEAWATER FROM NORDSTROM ET AL 1979 Solution composition Elements Molality Moles Alkalinity 2 406 03 2 406 03 1 066 02 1 066e 02 Cl 5 657e 01 5 657 01 Fe 3 711e 08 3 711e 08 K 1 058 02 1 058 02 Mg 5 507e 02 5 507 02 3 773 09 3 773 09 No 1 724e 06 1 724 06 N 5 4 847 06 4 847e 06 Na 4 854 01 4 854 01 3 746 04 3 746 04 5 6 2 926 02 2 926e 0 Si 1 382e 05 382 05 0 1 437 08 1 437 08 Description of solution Equilibrium with 02 g pH 8 220 86 45
325. T 140 PRINT end SELECTED 0 f f r USER PUNCH XAragonite XStrontianite XCa XSr Misc 1 Misc 2 UTPUT ile ex10 sel eset false eaction true SIM NO STEP NO RXN 10610 ACT CO3 2 ACT Cat2 xb 5 1 8 MISC1 Ca x Sr 1 x C03 MISC2 Ca x Sr 1 x C03 head lg SigmaPi X Arag X Stront X Ca aq X Sr aq mol Miscl mol Misc2 mol Arag mol Stront start 10 sum S S Strontianite S S lAragonite 20 if su 30 xb 40 xc 50 REM S m 0 THEN GOTO 60 S S Strontianite S S Strontianite S S Aragonite S S Aragonite S S Strontianite S S Aragonite igma Pi 60 PUNCH LOG10 ACT CO3 2 ACT Ca42 ACT Sr42 7 10 PUNCH xc 80 PUNCH xb 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 C03 Mole fraction aragonite Mole fraction strontianite 120 2 2 1 130 if xb lt xl OR xb gt x2 THEN GOTO 250 140 ne S S Aragonite 150 nb S S Strontianite 160 mol2 xl 1 x1 nb nc 170 mol2 mol2 G1 D x1 x2 1 180 moll nb mol2 x2 xl 190 REM 200 PUNCH moll 210 PUN
326. T Basic User print CN Transition Time K feldspar LA K H LA H4Si04 reacted moles A Gibbsite 1100 1 4048e 007 3 5755e 001 6 3763 000 B Gibbsite gt Kaolinite 1 7434 005 2 2064e 006 2 5609 000 5 1950e 000 C Gibbsite gt Kaolinite 2 3929 005 3 0284e 006 2 8352 000 5 1943e 000 D Kaolinite gt K mica 1 5869 006 2 0070e 005 4 4080e 000 4 4659e 000 E Kaolinite gt K mica 2 5972 006 3 2791 005 4 4103e 000 4 2509 000 F K mica gt K feldspar 4 7840 007 1 9072e 004 5 4879 000 3 5540e 000 SELECTED_OUTPUT ex6C se1 reset USER_PUNCH steps KINETICS ex6C se 25 6C USER_PUNCH Basic
327. TAL REACTIONS REACTION lmol true Yi REACTION 0 1 1 0 1 1 10 100 mmol 0 1 1 1 11 1 111 1 mmol REACTION steps 1 in 2 steps INCREMENTAL REACTIONS false 1 45 ij true false Tii KINCREMENTAL REACTIONS true REACTION KINETICS REACTION REACTION _TEMPERATURE 0 50 50 100 in 10 100 0 5mol INCREMENTAL_REACTIONS
328. TION Appelo ADVECTION ADVECTION TRANSPORT FR AE VIR HPostma 1993 TRANSPORT 8 warnings warning w arnings warnings true PHREEQC 2 ADVECTION PHREEQC 1 TRANSPORT sjp cels 5
329. Un 5 3 un 5 SOLID 1 0 0048 MOL FRACTION SrCO S SOLID 2 0 8579 MOL FRACTION SrCO D es 1e 4 1e 3 0 01 0 1 1 0 100 SCO ADDED IN MOLES 10 CA TRAE ae ASC ae MARR 7 EERI 229 10 TITLE Example 10 Solid solution of strontianite and aragonite PHASES Strontianite SrC03 03 2 Sr 2 log k 9 271 Aragonite CaC03 C03 2 Ca 2 log k 8 336 END SOLID SOLUTIONS 1 Ca x Sr 1 x C03 compl 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 02 0 01265 10 Aragonite SAVE solution 1 END Total of 0 00001 to 0 005 moles of SrC03 added USE solution 1 USE solid solution 1 REACTION 1 SrCO3 1 0 005 in 500 steps PRINT reset false user print true USER PRINT start 10 sum S S Strontianite S S Aragonite 20 if sum 0 THEN GOTO 110 30 xb 40 xc 50 PRINT 60 PRINT 10 PRINT S S Strontianite sum S S Aragonite sum Simulation number Reaction step number SrC03 added 80 PRINT Log Sigma pi 75 2 90 PRINT 100 PRINT 110 PRINT 120 PRINT 130 PRIN
330. X MIX MIX MIX MIX MIX MIX MIX MIX MIX 71 91 111 1l 32 52 12 92 112 12 33 53 13 93 113 13 34 54 14 94 114 14 35 55 15 95 115 15 36 56 16 96 116 16 3T ol 71 91 11 11 32 52 12 92 12 12 33 53 73 93 13 13 34 54 74 94 14 14 35 55 15 95 15 15 36 56 16 96 16 16 oO oO oO oO co coco 38368 46286 81000 90712 57098 35027 38368 46286 81000 90712 57098 35027 38368 46286 81000 90712 57098 35027 38368 46286 81000 90712 57098 35027 38368 46286 81000 90712 57098 35027 38368 46286 81000 90712 57098 71 91 111 32 32 52 12 92 112 33 33 53 73 93 113 34 34 54 74 94 114 35 35 55 15 95 115 36 36 56 16 96 116 37 37 Oo gt CTU 44579 42143 19000 09288 21656 45270 44579 42143 19000 09288 21656 45270 44579 42143 19000 09288 21656 45270 44579 42143 19000 09288 21656 45270 44579 42143 19000 09288 21656 45270 44579 42143 19000 09288 21656 9 111 52 72 92 112 53 73 93 113 54 74 94 114 59 15 95 115 56 16 96 116 57 C Qc
331. _disp ENR EF Line 9 diffusion coefficient diffusion coefficient diffusion_coefficient m2 s diffusion_coefficient diffc dif fusion_coefficient dif fc diffusion coefficient 3 AB tk 790 3e 9 m2 s Line 10 stagnant stagnant cells exchange factor 0 m 9 im stagnant CE X T W ADD 04 PB dk Az HOS SUNL RE S BOR CULO DX ID MIX cell cells SOLUTION SOLUTION_SPREAD SAVE MIX exchange_factor stagnant_cells 1
332. al expression 68 2401 0 0 3221 51 L p 5 25 0627 0 0 Line lb 02 g Line 2b 02 O2 Line 3b log_k 2 96 Line 4b delta h 1 844 Line 0 PHASES PHASES Line 1 H A F Phase name HHE Phase name FARR RER AN ANTAL ZEA Line 2 4 Dissolution reaction BERM Dissolution reaction e stoichiometric 1 0 Line3 log_K logk Log K logk t 25 C Logk 25 C Logk 0 0 Line4 delta h AX enthalpy units Delta h 25 C delta_h deltah d elta_ hj or d eltah ANenthalpy 25 C BTA IA RAE 0 0 TCR ti SEE Bt LA Hoe gn WR SEU TAR i P 7S EE Mo PEYOTE Fl EO rs ACA iim Eo TEENA TAT BR eee EB A A RR BOR ENR
333. ate alternative phase altermative pjpase PHASES Line 1d XX alternative formula In EMXAH Calternative phase BMA Amount Amount 0 10 0mol
334. ateq4f datzit 9 SOLUTION_MASTER_SPECIES Ca0 5 CO3 0 5 ERIR TY charge or phase name line 7d SOLUTION_MASTER _SPECIES KIE concentration formula P 2fw gfw gfw
335. e 004 401e 004 000 000 284e 004 841e 003 930e 001 000 000 959 003 806e 002 544e 001 000e 000 000e 000 527e 002 Delta ounoooocoo 1 uie m D 000 000 000 000 000 000 845e 004 000e 034e 016e 000 000 000 768 000 000 000 000 000 000 000 004 004 000 000 000 005 Input Delta 8 000e 000 625e 004 401e 004 000e 000 284e 004 841e 003 938e 001 000e 000 063e 003 136e 002 544e 001 000e 000 000e 000 535e 002 lite precipitation Input Delta 000e 000 9 369e 014 195e 006 0 000e 000 785e 002 9 440e 004 000e 000 0 000e 000 019e 006 0 000e 000 000e 000 0 000e 000 004e 000 1 501e 001 000e 000 0 000e 000 578e 001 144e 002 353e 000 5 883e 002 720e 000 4 500e 002 000e 000 0 000e 000 000e 000 0 000e 000 986e 001 2 241e 002 Minimum Input Delta 5 000e 000 9 195e 006 880e 002 000e 000 019e 006 000e 000 eur S 154e 000 000e 000 463e 001 412 000 675e 000 000e 000 000e 000 61e 001 CSSoNN ASOD Maximum Solution 1 8 815e 001 8 780e 001 8 815e 001 Solution 2 1 000e 000 1 000e 000 1 000e 000 Phase mole transfers Minimum Maximum H20 g 4 837e 003 4 817e 003 4 817e 003 H20 Calcite 3 802e 002 3 897 002 3 692e 002 CaC03 C02 g 3 500e 002 3 615e 002 3 371e 002 C0
336. e 2 Y Montmoril equilibrate wit PHASES h solution 1 EX Efri Exchanger in equilibrium with solution 1 lonite equilibrium_phase 0 165 no check 4 must use no check because of unbalanced equation Montmorillonite 4 Montmorillonite has 0 165 mol Y mol 12 33513 67010 2 12 2 2 33 1 4 3 67 H4SiO4 2 H log k 44 532 Assume aca 0 001 at equilibrium delta_h 58 373 kcal KINETICS formula EXCHANGE 1 Z is related to Goethite initial amount is 0 2 m_go 0 02 Z 0 02 equil 1 KINETICS 1 Z has a charge of 1 0 Fe OH 2 sorbs anions formula FeoOH 0 8 Fe OH 2 0 2 Z
337. e 21 1 362e 11 040e 21 1 040 21 1 662 25 0 000e 00 621e 18 1 627e 18 14Te 21 242e 27 318 08 924 09 583 09 937 14 167 19 978 19 693e 19 196e 20 160e 20 656e 20 322e 26 318 26 679e 33 000 00 494 03 225e 04 664e 09 371 02 562 03 640e 04 041e 04 100e 06 982e 10 160e 10 150e 10 360 10 103 10 541 11 07 1 11 084e 12 606e 20 349 27 2 2e 07 769 08 846e 06 606e 20 387 01 522 03 948 04 020 05 641 07 188 04 664e 03 562 03 522 03 265e 03 225e 04 561e 09 360 10 167e 19 760 20 660e 20 318e 26 242e 2T 306 05 032e 06 294e 11 173 22 941 25 000 00 216e 18 U 6 1 437e 08 Wo 1 255 08 1 183 10 7 901 9 U02 C03 2 2 1 814 09 5 653 10 8 741 9 U02C03 7 429 12 8 678 12 11 129 11 U020H 3 386 14 2 530 14 13 470 13 U02 2 3 019 16 9 410 17 15 520 16 1 780e 21 5 547 22 20 750 21 002 3 5 2 908 23 2 173e 23 22 536 22 Saturation indices Phase SI log IAP log KT Anhydrite 0 84 5 20 4 36 CaS04 Aragonite 0 61 7 72 8 34 CaC03 Calcite 0 76 7 72 8 48 CaC03 Chalcedony 0 51 4 06 3 55 5102 Chrysotile 3 36 35 56 32 20 Mg3Si205 OH 4 2 g 3 38 21 53 18 15 C02 Dolomite 2 41 14 68 17 09 CaMg C03 2 Fe 0H
338. ep_divide tolerance Runge Kutta step_divide gt 1 M step_divide lt 1 step_divide lt 1
339. er 1990 NETPATHA B 54 PHREEQC B Ca Na2 2 3 Ca Na2 PHREEQC 52 PHRE FERE HS FP phases 34S Ww13C PHREEQC TS NETPATH APH NETPATH iPHREEQC
340. formula amount 2 exchange formula 2 72 zt exchange formula i name A IE THEE ED Eg equilibrium phase or kinetic reactant amp EE NA T amp ZIl Z exchange per mole 7 2 EQUILIBRIUM_PHASES 10 KINETICS 10
341. g km Chr 1 Kd L g 43 43 Co2 CoNta km Kd Co2 1 hr 1 5 073 3 L g CoNta 1 hr 1 5 33e 4 L g Kd Co2 CoNta 20 3 KINETICS RATES SURFACE SURFACE_MASTER_SPECIES or SURFACE_SPECIES PHREEQC Co2 CoNta 1 mmol NaCl CoCl2 NaCoNta si 3 75e3 g L 44
342. g0 Guggenheim a0 kJ mol tk 270 0 g0 Guggenheim al kJ mol 0 0 Line 9 activity_coefficients acompl acomp2 x1 x2 activity_coefficients Guggenheim 1 2 activity_coefficients a ctivity_coefficients acomp1l 1 acomp2 P 1 AURA EL Xx1 acomp1 2 GE Ue x1 acomp2 2 Line 10 distribution_coefficients 1 X2 x x2 e distribution_coefficients Guggenheim distribution_coefficients d istribution_coefficients 2 x 2 C2 2 a la a 4 12 2 x2 2
343. hemeral amp 6 2 0 273 0 078 0 029 0 134 0 028 0 328 0 010 0 014 Perennial 6 8 410 260 071 259 040 895 025 030 47 1 0 016 g CaSO 2H 0 ALbSi Os OH 4 Ca 17 33813 67 10 2 CO CO CaCO TE SiO KMg3AlSisOio OH 2 1 8912 6 2 015 033 81 427 115 0 014 175 48 SOLUTION_SPREAD INVERSE _ MODELING RAS 16 TITLE Example 16 Inverse modeling of Sierra springs
344. k Hfo sOH log k Hfo sOH log k Hfo wOH log k Hfo wOH log k iron oxides H Hfo sOH2 7 18 Hfo s0 H 8 82 Zn 2 7 Hfo sOZn 0 66 H Hfo wOH2 7 18 Hfo wO H 8 82 Hfo wOH Zn 2 Hfo wOZn H log k 2 32 SURFACE 1 Hfo sOH 5e 6 600 0 09 Hfo wOH 2e 4 SOLUTION 1 units mmol kgw pH 8 0 Zn 0 0001 Na 100 charge N 5 100 SOLUTION 2 units mmol kgw pH 8 0 Zn 0 1 Na 100 charge N 5 100 USE solution none Model dedinitions PHASES Fix H H H log k 0 0 END Zn le 7 SELECTED OUTPUT file ex8 sel molalities Zn 2 Hfo wOZn Hfo sOZn USE solution 1 USE surface 1 EQUILIBRIUM PHASES 1 Fix H 5 0 NaOH 10 0 END USE solution 1 USE surface 1 EQUILIBRIUM PHASES 1 Fix H 5 25 NaOH 10 0 END USE solution 1 USE surface 1 EQUILIBRIUM PHASES 1 Fix H 5 5 NaOH 10 0 END USE solution 1 USE surface 1 EQUILIBRIUM PHASES 1 Fix H 5 75 NaOH 10 0 END USE solution 1 USE surface 1 EQUILIBRIUM PHASES 1 Fix H 6 0 NaOH 10 0 END USE solution 1 USE surface 1 EQUILIBRIUM PHASES 1 Fix H 6 25 NaOH 10 0 END USE solution 1 USE surface 1 EQUILIBRIUM PHASES 1 Fix H 6 5 NaOH 10 0 END USE solution 1 USE surface 1 EQUILIBRIUM PHASES 1 Fix H 6 75 NaOH 10 0 END USE solution 1 USE surface 1 EQUILIBRIUM PHASES 1 Fix H 7 0 NaOH 10 0 END USE solution 1 USE surface 1 EQUIL
345. l 1mL 1 mol 22 5 L 1 mol 7 C02 CH4 N2 C02 CH4 N2 C02 CH4 NH3 1 mol 1 0 mol 1 0 mol 1 0 mol 8 PHREEQC 1 2 1 3 Bork
346. lls 7 flow direction diffusion_only SOLUTION SOLUTION_SPREAD SAVE EQUILIBRIUM_PHASES SAVE EXCHANGE SURFACE GAS_PHASE SOLID_SOLUTIONS SAVE KINETICS SAVE REACTION REACTION REACTION_TEMPERATURE
347. lutions force INVERSE MODELING 16 17 18 FEr range force_solutions true EXCHANGE SPECIES PHASES PRINT SELECTED OUTPUT SOLUTIONZAISAVE Runge Kutta KINETICS RATES Dy FT Runge Kutta
348. n pH 7 062 Charge balance pe 0 691 Adjusted to redox equilibrium 000 178e 02 645e 01 Activity of water Ionic strength Mass of water kg Total alkalinity eg kg Total carbon mol kg Total C02 mol kg Temperature NI IN Ooo59oo om m C co HOH Ho Ho Ho HH HE HE HOHEM Electrical balance 766e 11 Percent error 100 Cat An Cat Ant 0 Iterations Total H 1 070728e 02 Total 0 5 359671e 01 Distribution of Species e Activity Molality Log Activity 6 0 2 2 8 38 15 117 1T7 123 2 2 7 937 062 000 286 281 004 657 066 734 803 590 295 281 369 G 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Log amma 084 065 000 305 004 080 004 004 084 004 312 313 004 080 Species Molality OH 1 402e 07 1 155 07 6 853 H 1 006e 07 8 665 08 6 997 H20 5 551 01 9 996 01 0 000 564 02 Ca 2 1 045 02 5 176 03 1 981 CaS04 5 191e 03 5 242 03 2 285 CaOH 1 192e 08 9 910e 09 7 924 H 0 4 363e 39 H2 2 181 39 2 202 39 38 661 000 1 701 15 02 8 504 16 8 587 16 15 070 2 0 000 00 HS 0 000e 00 0 000e 00 117 650 H2S 0 000 00 0 000e 00 117 807 0 000e 00 0 000e 00 123 278 S 6 1 564e 02 S04 2 1 045e 02 5 075 03 1 981 CaS04 5 191e 03 5 242 03 2 28
349. ovec Westall diffuse_ layer Dzomba 3 no_ed1 H 1 1983 SURFACE MASTER SPECIES SURFACE SPECIES SURFACE MASTER SPECIES Hfo w Hfo_s diffuse _ layer 3 Dzombak and Morel 1990 2 EB
350. print_modulus print_modulus 1 Line 15 punch cells ist of cell numbers punch_cells punch punch_cells pu nch_cells selected_cells selected_c ells List ofcell mpers m n m mn m n 1 celzs Line 16 punch frequency punch modulus punch_frequency punch frequency punch f requency selected output frequency selected o utput frequency punch_modulus punch_modulus P WAT A Line 17 dump dump file dump dump_modulus
351. rft s Surf_w Surf_sOH and Surf_wOH log k 0 SURFACE_SPECIES SURFACE 1 1 SURFACE and SURFACE SPECIES zy REACTION REACTION KINETICS RATES REACTION
352. start ADVECTION EQUILIBRIUM PHASES EXCHANGE GAS PHASE KINETICS MIX PRINT REACTION REACTION TEMPERATURE SAVE SELECTED OUTPUT SOLID SOLUTIONS SOLUTION and SURFACE D 1 Ta Eft phreege dat WATEQ4F Ball and Nordstrom 1991 10 ppm PHREEQC
353. t2 boundary_conditions bc bcond b cond boundary_condition b oundary_condition xend constant C xend t C0 Dirichlet co nstant 1 OC x t closed 0 Neumann cl osed or 2 D 1 flux C x 1 C Ox fllux 2 GYirst constant closed ftux fltux A Cast constant closed ftux flux Line 6 KE list of lengths K lengths
354. ue False PRINT inverse inverse SELECTED_OUTPUT 0 2 3 phase range 0 0 phases

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