SOLUTION 1-pressure 136-temp 200SELECTED_OUTPUT 100-file mg2mol.pqiUSER_PUNCH 10010 s$ = "REACTION 1" + EOL$20 s$ = s$ + " Na2SO4 " + STR_F$(2000*1e-3 / GFW("Na2SO4"), 15, 10) + EOL$30 s$ = s$ + " KCl " + STR_F$(500*1e-3 / GFW("KCl"), 15, 10) + EOL$40 s$ = s$ + " CaCO3 " + STR_F$(5.7*1e-3 / GFW("CaCO3"), 15, 10) + EOL$50 s$ = s$ + "1 mole" + EOL$60 PUNCH s$ENDSELECTED_OUTPUT 100-active falseENDUSE solution 1INCLUDE$ mg2mol.pqiSAVE solution 2ENDMIX2 0.310SAVE solution 3ENDUSE solution 3EQUILIBRIUM_PHASESCalcite 0 24.3CO2(g) 2.14 1 # adding 1 molSAVE solution 4ENDRATESCalcite -start1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite2 REM PARM(2) = exponent for M/M010 si_cc = SI("Calcite")20 IF (M <= 0 and si_cc < 0) THEN GOTO 20030 k1 = 10^(0.198 - 444.0 / TK )40 k2 = 10^(2.84 - 2177.0 /TK )50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317.0 / TK)60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737.0 / TK )80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M110 rate = area * (k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O"))120 rate = rate * (1 - 10^(2/3*si_cc))130 moles = rate * 0.001 * TIME # convert from mmol to mol200 SAVE molesendINCREMENTAL_REACTIONSUSE solution 4KINETICSCalcite -m 24.3 -parms 1e4 0.8 # cm^2/mol calcite, exp factor -tol 1e-08 -time 7200 in 10 stepsUSER_GRAPH 1 -headings Time SI(Calcite) -axis_titles "Hours" "SI(Calcite)" "" -initial_solutions false -connect_simulations true -plot_concentration_vs x -start10 GRAPH_X TOTAL_TIME / 360020 GRAPH_Y SI("Calcite")end
RATESCalcite -start1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite2 REM PARM(2) = exponent for M/M010 si_cc = SI("Calcite")20 IF (M <= 0 and si_cc < 0) THEN GOTO 20030 k1 = 10^(0.198 - 444.0 / TK )40 k2 = 10^(2.84 - 2177.0 /TK )50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317.0 / TK)60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737.0 / TK )80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M110 rate = area * (k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O"))120 rate = rate * (1 - 10^(2/3*si_cc))130 moles = rate * 0.001 * TIME # convert from mmol to mol200 SAVE molesENDSOLUTION 1-pressure 136-temp 200SELECTED_OUTPUT 100-file mg2mol.pqiUSER_PUNCH 10010 s$ = "REACTION 1" + EOL$20 s$ = s$ + " Na2SO4 " + STR_F$(2000*1e-3 / GFW("Na2SO4"), 15, 10) + EOL$30 s$ = s$ + " KCl " + STR_F$(500*1e-3 / GFW("KCl"), 15, 10) + EOL$40 s$ = s$ + " CaCO3 " + STR_F$(5.7*1e-3 / GFW("CaCO3"), 15, 10) + EOL$50 s$ = s$ + "1 mole" + EOL$60 PUNCH s$ENDSELECTED_OUTPUT 100-active falseENDUSE solution 1INCLUDE$ mg2mol.pqiSAVE solution 2ENDMIX2 0.310SAVE solution 3ENDUSE solution 3EQUILIBRIUM_PHASES#Calcite 0 24.3CO2(g) 2.14 1 # adding 1 molSAVE solution 4ENDINCREMENTAL_REACTIONSUSE solution 4KINETICSCalcite -m 24.3 -parms 1e4 0.8 # cm^2/mol calcite, exp factor -tol 1e-08 #-time 7200 in 10 steps -time 3*1e-7 3*1e-6 3*1e-5 3*1e-4 3*1e-3 3*1e-2 -cvodeUSER_GRAPH 1 -headings Time SI(Calcite) -axis_titles "Seconds" "SI(Calcite)" "" -axis_scale x_axis auto auto auto auto log -initial_solutions false -connect_simulations true -plot_concentration_vs x -start10 GRAPH_X TOTAL_TIME 20 GRAPH_Y SI("Calcite") -end -active trueend