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Tony's new example
git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@5042 1feff8c3-07ed-0310-ac33-dd36852eb9cd
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David L Parkhurst
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ex19b
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ex19b
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DATABASE C:\Programs\phreeqc-trunk\database\llnl.dat
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# Cd sorption on X, Hfo and OC in Christensen
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#
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PRINT
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-reset false
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-user_print true
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SURFACE_MASTER_SPECIES
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# Monodentate 60%
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H_a H_aH; H_b H_bH; H_c H_cH; H_d H_dH
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H_e H_eH; H_f H_fH; H_g H_gH; H_h H_hH
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# Bidentate 40%
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H_ab H_abH2; H_ad H_adH2; H_af H_afH2; H_ah H_ahH2
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H_bc H_bcH2; H_be H_beH2; H_bg H_bgH2; H_cd H_cdH2
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H_cf H_cfH2; H_ch H_chH2; H_de H_deH2; H_dg H_dgH2
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SURFACE_SPECIES
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H_aH = H_aH; log_k 0; H_bH = H_bH; log_k 0; H_cH = H_cH; log_k 0; H_dH = H_dH; log_k 0;
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H_eH = H_eH; log_k 0; H_fH = H_fH; log_k 0; H_gH = H_gH; log_k 0; H_hH = H_hH; log_k 0;
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H_abH2 = H_abH2; log_k 0; H_adH2 = H_adH2; log_k 0; H_afH2 = H_afH2; log_k 0;
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H_ahH2 = H_ahH2; log_k 0; H_bcH2 = H_bcH2; log_k 0; H_beH2 = H_beH2; log_k 0;
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H_bgH2 = H_bgH2; log_k 0; H_cdH2 = H_cdH2; log_k 0; H_cfH2 = H_cfH2; log_k 0;
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H_chH2 = H_chH2; log_k 0; H_deH2 = H_deH2; log_k 0; H_dgH2 = H_dgH2; log_k 0;
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# Protons
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H_aH = H_a- + H+; log_k -1.59
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H_bH = H_b- + H+; log_k -2.70
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H_cH = H_c- + H+; log_k -3.82
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H_dH = H_d- + H+; log_k -4.93
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H_eH = H_e- + H+; log_k -6.88
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H_fH = H_f- + H+; log_k -8.72
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H_gH = H_g- + H+; log_k -10.56
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H_hH = H_h- + H+; log_k -12.40
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H_abH2 = H_abH- + H+; log_k -1.59; H_abH- = H_ab-2 + H+; log_k -2.70
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H_adH2 = H_adH- + H+; log_k -1.59; H_adH- = H_ad-2 + H+; log_k -4.93
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H_afH2 = H_afH- + H+; log_k -1.59; H_afH- = H_af-2 + H+; log_k -8.72
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H_ahH2 = H_ahH- + H+; log_k -1.59; H_ahH- = H_ah-2 + H+; log_k -12.40
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H_bcH2 = H_bcH- + H+; log_k -2.70; H_bcH- = H_bc-2 + H+; log_k -3.82
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H_beH2 = H_beH- + H+; log_k -2.70; H_beH- = H_be-2 + H+; log_k -6.88
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H_bgH2 = H_bgH- + H+; log_k -2.70; H_bgH- = H_bg-2 + H+; log_k -10.56
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H_cdH2 = H_cdH- + H+; log_k -3.82; H_cdH- = H_cd-2 + H+; log_k -4.93
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H_cfH2 = H_cfH- + H+; log_k -3.82; H_cfH- = H_cf-2 + H+; log_k -8.72
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H_chH2 = H_chH- + H+; log_k -3.82; H_chH- = H_ch-2 + H+; log_k -12.40
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H_deH2 = H_deH- + H+; log_k -4.93; H_deH- = H_de-2 + H+; log_k -6.88
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H_dgH2 = H_dgH- + H+; log_k -4.93; H_dgH- = H_dg-2 + H+; log_k -10.56
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# Calcium
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H_aH + Ca+2 = H_aCa+ + H+; log_k -3.20
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H_bH + Ca+2 = H_bCa+ + H+; log_k -3.20
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H_cH + Ca+2 = H_cCa+ + H+; log_k -3.20
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H_dH + Ca+2 = H_dCa+ + H+; log_k -3.20
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H_eH + Ca+2 = H_eCa+ + H+; log_k -6.99
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H_fH + Ca+2 = H_fCa+ + H+; log_k -6.99
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H_gH + Ca+2 = H_gCa+ + H+; log_k -6.99
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H_hH + Ca+2 = H_hCa+ + H+; log_k -6.99
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H_abH2 + Ca+2 = H_abCa + 2H+; log_k -6.40
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H_adH2 + Ca+2 = H_adCa + 2H+; log_k -6.40
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H_afH2 + Ca+2 = H_afCa + 2H+; log_k -7.45
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H_ahH2 + Ca+2 = H_ahCa + 2H+; log_k -10.2
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H_bcH2 + Ca+2 = H_bcCa + 2H+; log_k -6.40
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H_beH2 + Ca+2 = H_beCa + 2H+; log_k -10.2
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H_bgH2 + Ca+2 = H_bgCa + 2H+; log_k -10.2
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H_cdH2 + Ca+2 = H_cdCa + 2H+; log_k -6.40
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H_cfH2 + Ca+2 = H_cfCa + 2H+; log_k -10.2
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H_chH2 + Ca+2 = H_chCa + 2H+; log_k -10.2
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H_deH2 + Ca+2 = H_deCa + 2H+; log_k -10.2
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H_dgH2 + Ca+2 = H_dgCa + 2H+; log_k -10.2
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# Cadmium
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H_aH + Cd+2 = H_aCd+ + H+; log_k -1.52
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H_bH + Cd+2 = H_bCd+ + H+; log_k -1.52
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H_cH + Cd+2 = H_cCd+ + H+; log_k -1.52
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H_dH + Cd+2 = H_dCd+ + H+; log_k -1.52
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H_eH + Cd+2 = H_eCd+ + H+; log_k -5.57
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H_fH + Cd+2 = H_fCd+ + H+; log_k -5.57
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H_gH + Cd+2 = H_gCd+ + H+; log_k -5.57
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H_hH + Cd+2 = H_hCd+ + H+; log_k -5.57
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H_abH2 + Cd+2 = H_abCd + 2H+; log_k -3.04
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H_adH2 + Cd+2 = H_adCd + 2H+; log_k -3.04
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H_afH2 + Cd+2 = H_afCd + 2H+; log_k -7.09
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H_ahH2 + Cd+2 = H_ahCd + 2H+; log_k -7.09
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H_bcH2 + Cd+2 = H_bcCd + 2H+; log_k -3.04
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H_beH2 + Cd+2 = H_beCd + 2H+; log_k -7.09
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H_bgH2 + Cd+2 = H_bgCd + 2H+; log_k -7.09
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H_cdH2 + Cd+2 = H_cdCd + 2H+; log_k -3.04
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H_cfH2 + Cd+2 = H_cfCd + 2H+; log_k -7.09
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H_chH2 + Cd+2 = H_chCd + 2H+; log_k -7.09
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H_deH2 + Cd+2 = H_deCd + 2H+; log_k -7.09
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H_dgH2 + Cd+2 = H_dgCd + 2H+; log_k -7.09
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END
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SURFACE 1
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# 1 g soil = 0.7% Organic Matter = 0.35% Organic Carbon.
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# For Psi vs I (= ionic strength) dependence, adapt specific surface SS in PHRC:
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# SS = 159300 - 220800/(I)^0.09 + 91260/(I)^0.18
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# Example: SS = 34170 m2/g for I = 0.01 mol/l
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#
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# 1 mg HA
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H_a 7.10e-07 46.5e3 1.00E-03
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H_b 7.10e-7; H_c 7.10e-7; H_d 7.10e-7
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H_e 3.55e-7; H_f 3.55e-7; H_g 3.55e-7; H_h 3.55e-7
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H_ab 1.18e-07; H_ad 1.18e-07; H_af 1.18e-07; H_ah 1.18e-07
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H_bc 1.18e-07; H_be 1.18e-07; H_bg 1.18e-07; H_cd 1.18e-07
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H_cf 1.18e-07; H_ch 1.18e-07; H_de 1.18e-07; H_dg 1.18e-07
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-donnan
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Hfo_w 1e-6 600 4.45e-3
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Hfo_s 0.025e-6
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-equilibrate 1
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EXCHANGE 1
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X 55.7e-6
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-equilibrate 1
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SOLUTION 1
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pH 6.0
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Ca 1
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Cl 2
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Cd 1e-6
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REACTION 1
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CdCl2 1
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2e-6 in 20
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USER_GRAPH
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-headings Cd_HumicAcids CdX2 Cd_Hfo
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-chart_title "Example 19, Deterministic model"
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-axis_titles "Solute Cd / (ug/kgw)" "Sorbed Cd / (ug/g soil)"
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-plot_csv_file ex19_meas.txt
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-axis_scale x_axis 0 40
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-axis_scale y_axis 0 6
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-initial_solutions true
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-start
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10 H_Cd = mol("H_aCd+") + mol("H_bCd+") + mol("H_cCd+") + mol("H_dCd+")
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20 H_Cd = H_Cd + mol("H_eCd+") + mol("H_fCd+") + mol("H_gCd+") + mol("H_hCd+")
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30 H_Cd = H_Cd + mol("H_abCd") + mol("H_adCd") + mol("H_afCd") + mol("H_ahCd")
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40 H_Cd = H_Cd + mol("H_bcCd") + mol("H_beCd") + mol("H_bgCd") + mol("H_cdCd")
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50 H_Cd = H_Cd + mol("H_cfCd") + mol("H_chCd") + mol("H_deCd") + mol("H_dgCd")
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60 print " ug Cd/L =", tot("Cd")*112.4e6, " ug Cd/g = ", H_Cd*112.4e6*0.05 \
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," Kd (L/kg) = ", H_Cd * 1e3 / tot("Cd") / 20, " ug Cd/g in DL =", edl("Cd")*112.4e6*0.05
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70 print "Excess meq Ca in DL =", edl("Ca")*2 - edl("water")*tot("Ca")*2
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80 print "Excess meq Cl in DL =", edl("Cl") - edl("water")*tot("Cl")
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90 print "Surface charge =", edl("Charge")
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100 H_Ca = mol("H_aCa+") + mol("H_bCa+") + mol("H_cCa+") + mol("H_dCa+")
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120 H_Ca = H_Ca + mol("H_eCa+") + mol("H_fCa+") + mol("H_gCa+") + mol("H_hCa+")
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130 H_Ca = H_Ca + mol("H_abCa") + mol("H_adCa") + mol("H_afCa") + mol("H_ahCa")
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140 H_Ca = H_Ca + mol("H_bcCa") + mol("H_beCa") + mol("H_bgCa") + mol("H_cdCa")
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150 H_Ca = H_Ca + mol("H_cfCa") + mol("H_chCa") + mol("H_deCa") + mol("H_dgCa")
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160 print H_Ca*0.05
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180 x = TOT("Cd") * 112.4e6
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190 PLOT_XY x, H_Cd * 112.4e6, color = Red, line_width = 2, symbol = None
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200 PLOT_XY x, mol("CdX2") * 112.4e6, color = Brown, line_width = 2, symbol = None
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210 PLOT_XY x, (mol("Hfo_wOCd+") + mol("Hfo_sOCd+")) * 112.4e6, color = Black, line_width = 2, symbol = None
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-end
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END
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