# #*** PhreePlot 1 (Win32) *** 20:14:59 13 Feb 2014 # Incorporating the PHREEQC library by DL Parkhurst, SR Charlton (USGS), # & CAJ Appelo (Amsterdam) # Hunt & Track by DG Kinniburgh, and DM Cooper, CEH (NERC) # Fitting by MJD Powell (University of Cambridge) # Postscript plotting by KE Kohler # #Input filename: C:\PhreePlot\unittests\custom\contouring\As3_logNaVspH.ppi. # #Calculating... 1 PRINT -selected_output false PHASES Fix_H+ H+ = H+ log_k 0 SOLUTION_MASTER_SPECIES [N5] [N5]O3- 0 14 14 Perchlorate Perchlorate- 0 35 35 SOLUTION_SPECIES [N5]O3- = [N5]O3- log_k 0 Perchlorate- = Perchlorate- log_k 0 SURFACE_MASTER_SPECIES Goe_uni Goe_uniOH1.5 Goe_tri Goe_triOH0.5 SURFACE_SPECIES Goe_triOH0.5 = Goe_triOH0.5 -cd_music 0 0 0 0 0 log_k 0 Goe_triOH0.5 = Goe_triO-0.5 + 0.5H+ -cd_music -0.5 0 0 0 0 log_k 10 Goe_triO-0.5 + H+ = Goe_triOH+0.5 -cd_music 1 0 0 0 0 log_k 9.20 Goe_triO-0.5 + Li+ = Goe_triOLi+0.5 -cd_music 0 1 0 0 0 log_k 0.10 Goe_triO-0.5 + Na+ = Goe_triONa+0.5 -cd_music 0 1 0 0 0 log_k -0.60 Goe_triO-0.5 + K+ = Goe_triOK+0.5 -cd_music 0 1 0 0 0 log_k -1.61 Goe_triO-0.5 + H+ + NO3- = Goe_triOHNO3-0.5 -cd_music 1 -1 0 0 0 log_k 8.52 Goe_triO-0.5 + H+ + [N5]O3- = Goe_triOH[N5]O3-0.5 -cd_music 1 -1 0 0 0 log_k 8.52 Goe_triO-0.5 + H+ + Cl- = Goe_triOHCl-0.5 -cd_music 1 -1 0 0 0 log_k 8.75 Goe_uniOH1.5 = Goe_uniOH1.5 -cd_music 0 0 0 0 0 log_k 0 Goe_uniOH1.5 = Goe_uniOH-0.5 + 0.5H+ -cd_music -0.5 0 0 0 0 log_k 10 Goe_uniOH-0.5 + H+ = Goe_uniOH2+0.5 -cd_music 1 0 0 0 0 log_k 9.20 Goe_uniOH-0.5 + Li+ = Goe_uniOHLi+0.5 -cd_music 0 1 0 0 0 log_k 0.10 Goe_uniOH-0.5 + Na+ = Goe_uniOHNa+0.5 -cd_music 0 1 0 0 0 log_k -0.60 Goe_uniOH-0.5 + K+ = Goe_uniOHK+0.5 -cd_music 0 1 0 0 0 log_k -1.61 Goe_uniOH-0.5 + H+ + NO3- = Goe_uniOH2NO3-0.5 -cd_music 1 -1 0 0 0 log_k 8.52 Goe_uniOH-0.5 + H+ + [N5]O3- = Goe_uniOH2[N5]O3-0.5 -cd_music 1 -1 0 0 0 log_k 8.52 Goe_uniOH-0.5 + H+ + Cl- = Goe_uniOH2Cl-0.5 -cd_music 1 -1 0 0 0 log_k 8.75 Goe_uniOH-0.5 + Ca+2 = Goe_uniOHCa+1.5 log_k 2.85 -cd_music 0.0 2.0 0 0 0 Goe_triO-0.5 + Ca+2 = Goe_triOCa+1.5 log_k 2.85 -cd_music 0.0 2.0 0 0 0 Goe_uniOH-0.5 + Ca+2 = Goe_uniOHCa+1.5 log_k 3.69 -cd_music 0.32 1.68 0 0 0 Goe_uniOH-0.5 + Ca+2 + H2O = Goe_uniOHCaOH+0.5 + H+ log_k -9.17 -cd_music 0.32 0.68 0 0 0 2Goe_uniOH-0.5 + Mg+2 = (Goe_uniOH)2Mg+1 log_k 4.89 -cd_music 0.71 1.29 0 0 0 2Goe_uniOH-0.5 + Mg+2 + H2O = (Goe_uniOH)2MgOH + H+ log_k -6.44 -cd_music 0.71 0.29 0 0 0 2Goe_uniOH-0.5 + Cu+2 = (Goe_uniOH)2Cu+1 log_k 9.18 -cd_music 0.84 1.16 0 0 0 2Goe_uniOH-0.5 + Cu+2 + H2O = (Goe_uniOH)2CuOH + H+ log_k 3.60 -cd_music 0.84 0.16 0 0 0 2Goe_uniOH-0.5 + 2Cu+2 + 2H2O = (Goe_uniOH)2Cu2(OH)2+1 + 2H+ log_k 3.65 -cd_music 0.84 1.16 0 0 0 2Goe_uniOH-0.5 + 2Cu+2 + 3H2O = (Goe_uniOH)2Cu2(OH)3 + 3H+ log_k -3.10 -cd_music 0.84 0.16 0 0 0 Goe_uniOH-0.5 + 2H+ + AsO4-3 = Goe_uniOAsO2OH-1.5 + H2O log_k 26.60 -cd_music 0.30 -1.30 0 0 0 2Goe_uniOH-0.5 + 2H+ + AsO4-3 = (Goe_uniO)2AsO2-2 + 2H2O log_k 29.77 -cd_music 0.47 -1.47 0 0 0 2Goe_uniOH-0.5 + 3H+ + AsO4-3 = (Goe_uniO)2AsOOH- + 2H2O log_k 33.00 -cd_music 0.58 -0.58 0 0 0 Goe_uniOH-0.5 + H3AsO3 = Goe_uniOAs(OH)2-0.5 + H2O log_k 4.91 -cd_music 0.16 -0.16 0 0 0 2Goe_uniOH-0.5 + H3AsO3 = (Goe_uniO)2AsOH-1 + 2H2O log_k 7.26 -cd_music 0.34 -0.34 0 0 0 Goe_uniOH-0.5 + 2H+ + PO4-3 = Goe_uniOPO2OH-1.5 + H2O log_k 27.65 -cd_music 0.28 -1.28 0 0 0 2Goe_uniOH-0.5 + 2H+ + PO4-3 = (Goe_uniO)2PO2-2 + 2H2O log_k 29.77 -cd_music 0.46 -1.46 0 0 0 2Goe_uniOH-0.5 + 2H+ + CO3-2 = (Goe_uniO)2CO- + 2H2O log_k 22.33 -cd_music 0.68 -0.68 0 0 0 Goe_uniOH-0.5 + H+ + SO4-2 = Goe_uniOSO3-1.5 + H2O log_k 9.37 -cd_music 0.5 -1.5 0 0 0 Goe_uniOH-0.5 + H+ + SO4-2 = Goe_uniOSO3-1.5 + H2O log_k 11.06 -cd_music 1 -1.84 -0.16 0 0 2Goe_uniOH-0.5 + H4SiO4 = (Goe_uniO)2Si(OH)2-1 + 2H2O log_k 5.85 -cd_music 0.29 -0.29 0 0 0 2Goe_uniOH-0.5 + 4H4SiO4 = (Goe_uniO)2SiOHOSi3O2(OH)7-1 + 5H2O log_k 13.98 -cd_music 0.29 -0.29 0 0 0 2Goe_uniOH-0.5 + 4H4SiO4 = (Goe_uniO)2SiOHOSi3O3(OH)6-2 + 5H2O + H+ log_k 7.47 -cd_music 0.29 -1.29 0 0 0 SURFACE_MASTER_SPECIES Fhy_unie Fhy_unieOH1.5 Fhy_unic Fhy_unicOH1.5 Fhy_tri Fhy_triOH0.5 SURFACE_SPECIES Fhy_triOH0.5 = Fhy_triOH0.5 -cd_music 0 0 0 0 0 log_k 0 Fhy_triOH0.5 = Fhy_triO-0.5 + 0.5H+ -cd_music -0.5 0 0 0 0 log_k 10 Fhy_triO-0.5 + H+ = Fhy_triOH+0.5 -cd_music 1 0 0 0 0 log_k 8.06 Fhy_triO-0.5 + Na+ = Fhy_triONa+0.5 -cd_music 0 1 0 0 0 log_k -0.60 Fhy_triO-0.5 + H+ + NO3- = Fhy_triOHNO3-0.5 -cd_music 1 -1 0 0 0 log_k 7.38 Fhy_triO-0.5 + H+ + [N5]O3- = Fhy_triOH[N5]O3-0.5 -cd_music 1 -1 0 0 0 log_k 7.38 Fhy_triO-0.5 + H+ + Cl- = Fhy_triOHCl-0.5 -cd_music 1 -1 0 0 0 log_k 7.61 Fhy_triO-0.5 + H+ + Perchlorate- = Fhy_triOHPerchlorate-0.5 -cd_music 1 -1 0 0 0 log_k 6.36 Fhy_unieOH1.5 = Fhy_unieOH1.5 -cd_music 0 0 0 0 0 log_k 0 Fhy_unieOH1.5 = Fhy_unieOH-0.5 + 0.5H+ -cd_music -0.5 0 0 0 0 log_k 10 Fhy_unieOH-0.5 + H+ = Fhy_unieOH2+0.5 -cd_music 1 0 0 0 0 log_k 8.06 Fhy_unieOH-0.5 + Na+ = Fhy_unieOHNa+0.5 -cd_music 0 1 0 0 0 log_k -0.60 Fhy_unieOH-0.5 + H+ + NO3- = Fhy_unieOH2NO3-0.5 -cd_music 1 -1 0 0 0 log_k 7.38 Fhy_unieOH-0.5 + H+ + [N5]O3- = Fhy_unieOH2[N5]O3-0.5 -cd_music 1 -1 0 0 0 log_k 7.38 Fhy_unieOH-0.5 + H+ + Cl- = Fhy_unieOH2Cl-0.5 -cd_music 1 -1 0 0 0 log_k 7.61 Fhy_unieOH-0.5 + H+ + Perchlorate- = Fhy_unieOH2Perchlorate-0.5 -cd_music 1 -1 0 0 0 log_k 6.36 Fhy_unicOH1.5 = Fhy_unicOH1.5 -cd_music 0 0 0 0 0 log_k 0 Fhy_unicOH1.5 = Fhy_unicOH-0.5 + 0.5H+ -cd_music -0.5 0 0 0 0 log_k 10 Fhy_unicOH-0.5 + H+ = Fhy_unicOH2+0.5 -cd_music 1 0 0 0 0 log_k 8.06 Fhy_unicOH-0.5 + Na+ = Fhy_unicOHNa+0.5 -cd_music 0 1 0 0 0 log_k -0.60 Fhy_unicOH-0.5 + H+ + NO3- = Fhy_unicOH2NO3-0.5 -cd_music 1 -1 0 0 0 log_k 7.38 Fhy_unicOH-0.5 + H+ + [N5]O3- = Fhy_unicOH2[N5]O3-0.5 -cd_music 1 -1 0 0 0 log_k 7.38 Fhy_unicOH-0.5 + H+ + Cl- = Fhy_unicOH2Cl-0.5 -cd_music 1 -1 0 0 0 log_k 7.61 Fhy_unicOH-0.5 + H+ + Perchlorate- = Fhy_unicOH2Perchlorate-0.5 -cd_music 1 -1 0 0 0 log_k 6.36 2Fhy_unicOH-0.5 + 2H+ + CO3-2 = Fhy_unic2O2CO- + 2H2O -cd_music 0.62 -0.62 0 0 0 log_k 21.50 2Fhy_unieOH-0.5 + UO2+2 = Fhy_unie2(OH)2UO2+ -cd_music 0.9 1.1 0 0 0 log_k 9.0 2Fhy_unieOH-0.5 + UO2+2 + H2O = Fhy_unie2(OH)2UO2OH + H+ -cd_music 0.9 0.1 0 0 0 log_k 3.30 2Fhy_unieOH-0.5 + UO2+2 + 2H2O = Fhy_unie2(OH)2UO2(OH)2- + 2H+ -cd_music 0.9 -0.9 0 0 0 log_k -5.3 2Fhy_unieOH-0.5 + UO2+2 + CO3-2 + H2O = Fhy_unie2(OH)2UO2CO3(OH)-2 + H+ -cd_music 0.9 -1.9 0 0 0 log_k 10.49 Fhy_unicOH-0.5 + UO2+2 + 3CO3-2 + H+ = Fhy_unic(OCO2)UO2(CO3)2-3.5 + H2O -cd_music 0.33 -3.33 0 0 0 log_k 36.63 Fhy_unieOH-0.5 + UO2+2 + 3CO3-2 + H+ = Fhy_unie(OCO2)UO2(CO3)2-3.5 + H2O -cd_music 0.33 -3.33 0 0 0 log_k 36.63 2Fhy_unieOH-0.5 + 3UO2+2 + 6H2O = Fhy_unie2(OH)2(UO2)3(OH)6- + 6H+ -cd_music 0.9 -0.9 0 0 0 log_k -15.8 2Fhy_unieOH-0.5 + 3UO2+2 + CO3-2 + 3H2O = Fhy_unie2(OH)2(UO2)3(OH)3CO3 + 3H+ -cd_music 0.9 0.1 0 0 0 log_k 14.6 END SOLUTION 1 Temp 20 pH 3.8 units mol/kgw Na 0.001 Cl 0.001 EQUILIBRIUM_PHASES 1 Fix_H+ -4 NaOH -force_equality true O2(g) -70 SURFACE 1 Goe_uniOH1.5 3.5 98 0.1 Goe_triOH0.5 2.7 -cd_music -sites_units density -cap 0.85 0.75 SAVE surface 2 END use surface 2 SOLUTION 1 Temp 20 pH 3.8 units mol/kgw Na 0.001 Cl 0.001 REACTION Na2HAsO4 1 0.0001 in 1 step PRINT -selected_output true SELECTED_OUTPUT -reset false -high_precision false USER_PUNCH -headings logNa pH I dissAs 10 IF (TOT("As") > 0) THEN dissas = TOT("As") ELSE dissas = -99999 20 totna = TOT("Na") 30 IF (totna > 0) THEN logna = LOG10(totna) ELSE logna = -99999 40 PUNCH logna, -la("H+"), mu, dissas 50 PRINT "NaT = ", totna EQUILIBRIUM_PHASES 1 Fix_H+ -4 NaOH -force_equality true O2(g) -70 END SOLUTION 1 Temp 20 pH 3.8 units mol/kgw Na 0.00215443469 Cl 0.00215443469 EQUILIBRIUM_PHASES 1 Fix_H+ -4 NaOH -force_equality true O2(g) -70 SURFACE 1 Goe_uniOH1.5 3.5 98 0.1 Goe_triOH0.5 2.7 -cd_music -sites_units density -cap 0.85 0.75 SAVE surface 2 END use surface 2 SOLUTION 1 Temp 20 pH 3.8 units mol/kgw Na 0.00215443469 Cl 0.00215443469 REACTION Na2HAsO4 1 0.0001 in 1 step PRINT -selected_output true SELECTED_OUTPUT -reset false -high_precision false USER_PUNCH -headings logNa pH I dissAs 10 IF (TOT("As") > 0) THEN dissas = TOT("As") ELSE dissas = -99999 20 totna = TOT("Na") 30 IF (totna > 0) THEN logna = LOG10(totna) ELSE logna = -99999 40 PUNCH logna, -la("H+"), mu, dissas 50 PRINT "NaT = ", totna EQUILIBRIUM_PHASES 1 Fix_H+ -4 NaOH -force_equality true O2(g) -70 END