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git-subtree-dir: phreeqc3-examples git-subtree-mainline: 8de0e98ed90bb2b639659c820168ab18c1062992 git-subtree-split: e977363da4c1ae1708ebddca38d5312b6813a337
159 lines
6.3 KiB
Plaintext
159 lines
6.3 KiB
Plaintext
TITLE Example 19B.--Cd sorption on X, Hfo and OC in loamy soil
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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; \
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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; \
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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 ~ 3.5 mg Organic Carbon.
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# 7.1 meq charge per g OC
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# For Psi vs I (= ionic strength) dependence, adapt specific surface area in PHRC:
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# SS = 159300 - 220800/(I)^0.09 + 91260/(I)^0.18
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# Example: SS = 46514 m2/g for I = 0.003 mol/l
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#
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# 3.5 mg OC, 0.025 meq total charge, distributed over the sites:
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# charge on 4 nHA sites: -2.84 / 4 * 3.5e-3 / 1e3 (eq)
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H_a 2.48e-06 46.5e3 3.50e-03
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H_b 2.48e-06; H_c 2.48e-06; H_d 2.48e-06
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# charge on 4 nHB sites: 0.5 * charge on nHA sites
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H_e 1.24e-06; H_f 1.24e-06; H_g 1.24e-06; H_h 1.24e-06
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# charge on 12 diprotic sites: -2.84 / 12 * 3.5e-3 / 1e3
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H_ab 8.28e-07; H_ad 8.28e-07; H_af 8.28e-07; H_ah 8.28e-07
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H_bc 8.28e-07; H_be 8.28e-07; H_bg 8.28e-07; H_cd 8.28e-07
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H_cf 8.28e-07; H_ch 8.28e-07; H_de 8.28e-07; H_dg 8.28e-07
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-donnan
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# 1 g soil = 2.79 mg Fe = 0.05 mmol Fe = 4.45 mg FeOOH
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# 10% has ferrihydrite reactivity
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Hfo_w 1e-6 600 4.45e-4
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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 Example 19
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-headings Cd_HumicAcids CdX2 Cd_Hfo TOTAL
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-chart_title "Deterministic Sorption Model"
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-axis_titles "Dissolved Cd, in micrograms per kilogram water" \
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"Sorbed Cd, in micrograms per gram soil"
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-plot_tsv_file ex19_meas.tsv
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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 = SURF("Cd", "H") + EDL("Cd", "H")
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20 print CHR$(10) + " ug Cd/L =", tot("Cd") * 112.4e6, " ug Cd/g = ", H_Cd * 112.4e6 \
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," Kd (L/kg) = ", H_Cd*1e3/tot("Cd"), " ug Cd/g in DL =", \
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EDL("Cd", "H") * 112.4e6
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30 print "Excess meq Ca in DL =", EDL("Ca", "H")*2 - EDL("water", "H") * tot("Ca")*2
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40 print "Excess meq Cl in DL =", EDL("Cl", "H") - EDL("water", "H") * tot("Cl")
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50 print "Surface charge =", EDL("Charge", "H")
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55 af_OM = 1 / 9
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60 H_Ca = (SURF("Ca", "H") + EDL("Ca", "H")) * af_OM
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70 print 'Total Ca in/on organic matter =', H_Ca, ' CEC on OM =' H_Ca*200/TOT("X"),\
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'%.'
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80 x = TOT("Cd") * 112.4e6
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90 H_Cd = H_Cd * 112.4e6 * af_OM
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100 CdX2 = mol("CdX2") * 112.4e6 * 0.96
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110 Hfo_Cd = (mol("Hfo_wOCd+") + mol("Hfo_sOCd+")) * 112.4e6
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120 PLOT_XY x, H_Cd, color = Green, line_width = 2, symbol = None
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130 PLOT_XY x, CdX2, color = Brown, line_width = 2, symbol = None
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140 PLOT_XY x, Hfo_Cd, color = Black, line_width = 2, symbol = None
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150 PLOT_XY x, H_Cd + CdX2 + Hfo_Cd, color = Red, line_width = 2, symbol = None
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-end
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END |