SOLUTION 1PHASES 1REACTION 1 H2S(g) 1;0 23*1GAS_PHASE 1 -fixed_volumevolume 5 H2S(g) 0h2o(g) 0REACTION_TEMPERATURE 1 40INCREMENTAL_REACTIONS TrueGAS_PHASE_MIX 11 0.2USER_GRAPH 1 -headings 40C-plot_tsv_file h2s2.tsv -axis_titles "Pressure, in atmospheres" "H2S concentration" -axis_scale x_axis 0 500 -axis_scale y_axis 0 4 -connect_simulations false 10 graph_y TOT("S(-2)") 20 graph_x pressureendUSE gas_phase 1USE reaction 1USE solution 1REACTION_TEMPERATURE 2 60USER_GRAPH 1 -headings 60CendUSE gas_phase 1USE reaction 1USE solution 1REACTION_TEMPERATURE 3 90USER_GRAPH 1 -headings 90Cend
# DATABASE c:\phreeqc\database\llnl.dat # has S5- etc species# Compare expt data of H2S solubility at high H2S pressure and# Peng-Robinson calc's with initial solution equilibria.PHASESH2S(g) H2S = H+ + HS- log_k -7.97 -delta_h 9.1 # -analytic -9.7354e+001 -3.1576e-002 1.8285e+003 3.7440e+001 2.8560e+001 -T_c 373.2 -P_c 88.2 -Omega 0.1SOLUTION 1 pH 7 charge S(-2) 1# H2S(g) 0SELECTED_OUTPUT; -reset false; -file H2S_71.prnUSER_PUNCH 1 sc$ = chr$(59) 10 for i = 1.1 to 220 step 5 20 punch 'SOLUTION 1' + sc$ + ' -temp 71' + sc$ + ' pH 3 charge' + EOL$ + 'S(-2) 1 H2S(g) ' + str$(log10(i)) + EOL$ + '-pressure ' + str$(i) + EOL$ + 'END' + EOL$ 30 next iENDSELECTED_OUTPUT 1; -active falsePRINT; -reset false; -echo_input trueUSER_GRAPH -plot_csv_file H2S_71C.dat -axis_titles "Pressure / atm" "H2S / (mol/kgw)" " phi_H2S" -axis_scale x_axis 0 210 -initial_solutions true 10 x = PR_P("H2S(g)") 20 graph_x x # tot("Na") 30 graph_y tot("S(-2)") 40 graph_sy PR_phi("H2S(g)") #mol("H2S") / tot("S") -endINCLUDE$ H2S_71.prnEND
# DATABASE c:\phreeqc\database\llnl.dat # has S5- etc species# Compare expt data of H2S solubility at high H2S pressure and# Peng-Robinson calc's with initial solution equilibria.PHASESH2S(g) H2S = H+ + HS- log_k -7.97 -delta_h 9.1 # -analytic -9.7354e+001 -3.1576e-002 1.8285e+003 3.7440e+001 2.8560e+001 -T_c 373.2 -P_c 88.2 -Omega 0.1SOLUTION 1 pH 7 charge S(-2) 1 H2S(g) 0SELECTED_OUTPUT; -reset false; -file H2S_71.prnUSER_PUNCH 1 sc$ = chr$(59) 10 for i = 1.1 to 220 step 5 20 punch 'SOLUTION 1' + sc$ + ' -temp 71' + sc$ + ' pH 3 charge' + EOL$ + 'S(-2) 1 H2S(g) ' + str$(log10(i)) + EOL$ + '-pressure ' + str$(i) + EOL$ + 'END' + EOL$ 30 next iENDSELECTED_OUTPUT 1; -active falsePRINT; -reset false; -echo_input trueUSER_GRAPH -axis_titles "Pressure / atm" "H2S / (mol/kgw)" " phi_H2S" -axis_scale x_axis 0 210 -initial_solutions true 10 x = PR_P("H2S(g)") 20 graph_x x # tot("Na") 30 graph_y tot("S(-2)") 40 graph_sy PR_phi("H2S(g)") #mol("H2S") / tot("S") -end INCLUDE$ H2S_71.prnEND
PHASESH2S(g) H2S = H+ + HS- log_k -7.97 -delta_h 9.1 # -analytic -9.7354e+001 -3.1576e-002 1.8285e+003 3.7440e+001 2.8560e+001 -T_c 373.2 -P_c 88.2 -Omega 0.1SOLUTION 1 pH 8.1 charge Na 0.46907 Mg 0.05282 Ca 0.01028 K 0.01021 Sr 9e-005 Cl 0.54588 S(6) 0.02824 Br 0.00084 C(4) 0.00027 F 6.8e-005 S(-2) 1 H2S(g) 0SELECTED_OUTPUT; -reset false; -file H2S_90.prnUSER_PUNCH 1 sc$ = chr$(59) 10 for i = 1.1 to 220 step 5 20 punch 'SOLUTION 1' + sc$ + ' -temp 90' + sc$ + ' pH 3 charge' + EOL$ + 'S(-2) 1 H2S(g) ' + str$(log10(i)) + EOL$ + '-pressure ' + str$(i) + EOL$ + 'END' + EOL$ 30 next iENDSELECTED_OUTPUT 1; -active falsePRINT; -reset false; -echo_input trueUSER_GRAPH -plot_csv_file H2S_90C.tsv -axis_titles "Pressure / atm" "H2S / (mol/kgw)" " phi_H2S" -axis_scale x_axis 0 210 -initial_solutions true 10 x = PR_P("H2S(g)") 20 graph_x x # tot("Na") 30 graph_y tot("S(-2)") 40 graph_sy PR_phi("H2S(g)") #mol("H2S") / tot("S") -end INCLUDE$ H2S_90.prnEND
PHASESH2S(g) H2S = H+ + HS- log_k -7.97 -delta_h 9.1 # -analytic -9.7354e+001 -3.1576e-002 1.8285e+003 3.7440e+001 2.8560e+001 -T_c 373.2 -P_c 88.2 -Omega 0.1SOLUTION_SPECIESHS- + H+ = H2S -log_k 6.994 -gamma 0 0.1 -delta_h -5.30 kcal -analytical -11.17 0.02386 3279.0 -dw 2.1e-9 -Vm 7.81 2.96 -0.46 # supcrtENDUSER_GRAPH #-plot_csv_file H2S_90C.tsv -axis_titles "Pressure / atm" "H2S / (mol/kgw)" " phi_H2S" -axis_scale x_axis 0 210 -initial_solutions true 10 x = PR_P("H2S(g)") 20 graph_x x # tot("Na") 30 graph_y tot("S(-2)") 40 graph_sy PR_phi("H2S(g)") #mol("H2S") / tot("S") -endENDSOLUTION 1 units mol/kgw temp 90 pH 8.1 charge Na 0.46907 Mg 0.05282 Ca 0.01028 K 0.01021 Sr 9e-005 Cl 0.54588 S(6) 0.02824 Br 0.00084 C(4) 0.00027 F 6.8e-005 S(-2) 1 H2S(g) 0SELECTED_OUTPUT 1; -reset false; -file H2S_90.prnUSER_PUNCH 110 FOR i = 1.1 TO 220 STEP 520 s$ = s$ + 'USE solution 1' + EOL$30 s$ = s$ + 'EQUILIBRIUM_PHASES 1' + EOL$40 s$ = s$ + 'H2S(g) ' + STR$(LOG10(i)) + ' 10' + EOL$ 50 s$ = s$ + 'END' + EOL$60 NEXT i70 PUNCH s$ENDSELECTED_OUTPUT 1; -active falseINCLUDE$ H2S_90.prn