diff --git a/IPhreeqc.sln b/IPhreeqc.sln index ab40c9bf..a192f0cb 100644 --- a/IPhreeqc.sln +++ b/IPhreeqc.sln @@ -25,6 +25,8 @@ Project("{6989167D-11E4-40FE-8C1A-2192A86A7E90}") = "test_f", "tests\test_f.vfpr {F9C18E06-F73A-4EB0-92E0-AE1713EA7FD7} = {F9C18E06-F73A-4EB0-92E0-AE1713EA7FD7} EndProjectSection EndProject +Project("{6989167D-11E4-40FE-8C1A-2192A86A7E90}") = "memory_leak_f", "memory_leak_f\memory_leak_f.vfproj", "{941BC4D5-7D05-4786-BC65-38914514EA9B}" +EndProject Global GlobalSection(SolutionConfigurationPlatforms) = preSolution Debug|Win32 = Debug|Win32 @@ -127,6 +129,18 @@ Global {66E68C3F-EFCE-47EE-80F1-4D8F6F8AB450}.ReleaseDll|Win32.Build.0 = ReleaseDll|Win32 {66E68C3F-EFCE-47EE-80F1-4D8F6F8AB450}.ReleaseDll|x64.ActiveCfg = ReleaseDll|x64 {66E68C3F-EFCE-47EE-80F1-4D8F6F8AB450}.ReleaseDll|x64.Build.0 = ReleaseDll|x64 + {941BC4D5-7D05-4786-BC65-38914514EA9B}.Debug|Win32.ActiveCfg = Debug|Win32 + {941BC4D5-7D05-4786-BC65-38914514EA9B}.Debug|Win32.Build.0 = Debug|Win32 + {941BC4D5-7D05-4786-BC65-38914514EA9B}.Debug|x64.ActiveCfg = Debug|Win32 + {941BC4D5-7D05-4786-BC65-38914514EA9B}.DebugDll|Win32.ActiveCfg = Debug|Win32 + {941BC4D5-7D05-4786-BC65-38914514EA9B}.DebugDll|Win32.Build.0 = Debug|Win32 + {941BC4D5-7D05-4786-BC65-38914514EA9B}.DebugDll|x64.ActiveCfg = Debug|Win32 + {941BC4D5-7D05-4786-BC65-38914514EA9B}.Release|Win32.ActiveCfg = Release|Win32 + {941BC4D5-7D05-4786-BC65-38914514EA9B}.Release|Win32.Build.0 = Release|Win32 + {941BC4D5-7D05-4786-BC65-38914514EA9B}.Release|x64.ActiveCfg = Release|Win32 + {941BC4D5-7D05-4786-BC65-38914514EA9B}.ReleaseDll|Win32.ActiveCfg = Release|Win32 + {941BC4D5-7D05-4786-BC65-38914514EA9B}.ReleaseDll|Win32.Build.0 = Release|Win32 + {941BC4D5-7D05-4786-BC65-38914514EA9B}.ReleaseDll|x64.ActiveCfg = Release|Win32 EndGlobalSection GlobalSection(SolutionProperties) = preSolution HideSolutionNode = FALSE diff --git a/memory_leak_f/init.f90 b/memory_leak_f/init.f90 new file mode 100644 index 00000000..de5e735e --- /dev/null +++ b/memory_leak_f/init.f90 @@ -0,0 +1,117 @@ +MODULE init + +IMPLICIT NONE + +PRIVATE +PUBLIC :: line, lineorig, new_phreeqc_id, readinput, replacestring, cx, cy + +INTEGER(KIND=4) :: ID_IPHREEQC(2),thisid1, thisid2 +CHARACTER(LEN=160), DIMENSION(120) :: line = "" +CHARACTER(LEN=160), DIMENSION(120) :: lineorig = "" +CHARACTER(LEN=32) :: cx, cy + + +contains + +!************************************************************************************************** + +SUBROUTINE readinput(n) + +INTEGER, INTENT(OUT) :: n +INTEGER :: ios + +OPEN (UNIT = 11, FILE = 'test_memory_leak.pqi', STATUS = 'OLD', IOSTAT = ios) + +IF (ios.NE.0) STOP 'Could not open input file' + +n = 1 + +DO + + READ (UNIT = 11, FMT = '(A)', IOSTAT=ios) lineorig(n) + IF (ios.EQ.-1) EXIT + IF (ios.NE.0) STOP 'File error.' + n = n + 1 + +ENDDO + +n = n - 1 + +CLOSE (UNIT = 11) + +IF (n.GT.0) then + line(1:n) = lineorig(1:n) +ELSE + STOP 'no chemical input.' +ENDIF + +END SUBROUTINE readinput + +!************************************************************************************************** + +FUNCTION new_phreeqc_id() + +INCLUDE 'IPhreeqc.f90.inc' + +INTEGER(KIND=4) :: new_phreeqc_id + +new_phreeqc_id = CreateIPhreeqc() + +END FUNCTION new_phreeqc_id + +!************************************************************************************************** + + SUBROUTINE replacestring(string, targetstring, newstring) + +! replace all occurrences of targetstring with newstring +! trailing blanks (as per TRIM) in targetstring and newstring are removed +! ie cannot be used to replace one blank with two blanks + + IMPLICIT NONE +! +! Dummy arguments +! + CHARACTER(*) :: string, targetstring, newstring + INTENT (IN) newstring, targetstring + INTENT (INOUT) string +! +! Local variables +! + INTEGER :: len_string, len_target, len_newstring, index_target + + ! first check for trivial cases of 'no change' + IF (TRIM(targetstring).EQ.'' .OR. newstring.EQ.targetstring) RETURN + + index_target = 1 + + len_string = LEN_TRIM(string) + len_target = LEN_TRIM(targetstring) + len_newstring = LEN_TRIM(newstring) + + DO WHILE (index_target.GT.0 .AND. index_target.LE.len_string) + len_string = LEN_TRIM(string) + IF (len_target.GT.0) THEN + index_target = INDEX(string,TRIM(targetstring)) + ELSE + index_target = INDEX(string,TRIM(targetstring)) + ENDIF + IF (len_newstring.GT.0) THEN + IF (index_target.GT.1) THEN + string = string(1:index_target-1)//TRIM(newstring)//string(index_target+len_target:) + ELSEIF (index_target.EQ.1) THEN + string = TRIM(newstring)//string(1+len_target:) + ENDIF + ELSE + IF (index_target.GT.1) THEN + string = string(1:index_target-1)//string(index_target+len_target:) + ELSEIF (index_target.EQ.1) then + string = string(1+len_target:) + ENDIF + ENDIF + + ENDDO + + END SUBROUTINE replacestring + + +END MODULE init diff --git a/memory_leak_f/memory_leak_f.vfproj b/memory_leak_f/memory_leak_f.vfproj new file mode 100644 index 00000000..0ac2ec8f --- /dev/null +++ b/memory_leak_f/memory_leak_f.vfproj @@ -0,0 +1,32 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/memory_leak_f/test_memory_leak.f90 b/memory_leak_f/test_memory_leak.f90 new file mode 100644 index 00000000..24497c65 --- /dev/null +++ b/memory_leak_f/test_memory_leak.f90 @@ -0,0 +1,119 @@ + + +!************************************************************************************************** + + +PROGRAM test_memory_leak + +USE init + +INCLUDE "IPhreeqc.f90.inc" + +REAL*8 :: xmin, xmax, ymin, ymax, dx, dy, x, y +INTEGER :: nstep, i, ii, nlines, nt = 0, ios +INTEGER :: id1, accumstat=0, nerr=0, nrow=0, ncol=0 + +INTEGER(4) :: v +REAL(8) :: d, c +CHARACTER(80) :: s, species, mainspecies + +OPEN(UNIT=13, file='test_memory_leak.log', STATUS='UNKNOWN', IOSTAT = ios) +IF (ios.NE.0) STOP 'Could not open log file' + +id1 = new_phreeqc_id() + +nerr = SetSelectedOutputFileOn(id1,.TRUE.) +nerr = SetOutputFileOn(id1,.TRUE.) +nerr = SetDumpFileOn(id1,.TRUE.) +nerr = SetErrorFileOn(id1,.TRUE.) +nerr = SetLogFileOn(id1,.TRUE.) + +nerr = LoadDatabase(id1,'wateq4f.dat') +IF (nerr.GE.1) THEN + PRINT *, nerr,' errors reading the database.' + STOP +ENDIF + +CALL readinput(nlines) + +LINE(:) = LINEORIG(:) + +xmin = 2 +xmax = 7 + +ymin = -80 +ymax = 0 + +!dx = 0.01d0 +!nstep = (xmax-xmin)/dx + 1 + +nstep = 20 + +dx = (xmax-xmin)/FLOAT(nstep) +dy = (ymax-ymin)/FLOAT(nstep) + +mainspecies ="Fe" + +DO y = ymin, ymax, dy + DO x = xmin, xmax, dx + + nt = nt + 1 + + WRITE (cx,'(ES20.12)') x + WRITE (cy,'(ES20.12)') y + + DO i = 1, nlines + IF (INDEX(line(i),'')>0) THEN + CALL replacestring(line(i),'',ADJUSTL(cx)) + ENDIF + IF (INDEX(line(i),'')>0) THEN + CALL replacestring(line(i),'',ADJUSTL(cy)) + ENDIF + IF (INDEX(line(i),'')>0) THEN + CALL replacestring(line(i),'',mainspecies) + ENDIF + accumstat = AccumulateLine(id1,line(i)) +! print '(i0,t5,A)', i, trim(line(i)) + IF (accumstat.NE.IPQ_OK) THEN + PRINT *,'Error accumulating line ',i,"." + STOP + ENDIF + ENDDO + + nerr = RunAccumulated(id1) + + IF (nerr.NE.0) THEN + PRINT *, nerr,' errors when running.' + CALL OutputErrorString(id1) + STOP + ENDIF + + nrow = GetSelectedOutputRowCount(id1) + ncol = GetSelectedOutputColumnCount(id1) + + do i = 1, 2 ! ncol + if (mod(i,2).EQ.1) then + nerr = GetSelectedOutputValue(id1,nrow,i,v,c,species) + else + nerr = GetSelectedOutputValue(id1,nrow,i,v,d,s) + nerr + IF (nerr.EQ.0) THEN + WRITE (13,'(I0,t15,F10.5,t30,F10.5,t45,A,t60,F11.3)') nt, x, y, TRIM(species), LOG10(d) + WRITE (*,'(I0,t15,F10.5,t30,F10.5,t45,A,t60,F11.3)') nt, x, y, TRIM(species), LOG10(d) + ELSE + STOP 'bad data.' + ENDIF + endif + enddo + + line(:) = lineorig(:) + line(:) = lineorig(:) + + ENDDO +ENDDO + +nerr = DestroyIPhreeqc(id1) + +CLOSE (UNIT = 13) + +END PROGRAM test_memory_leak + diff --git a/memory_leak_f/test_memory_leak.pqi b/memory_leak_f/test_memory_leak.pqi new file mode 100644 index 00000000..c537dcdc --- /dev/null +++ b/memory_leak_f/test_memory_leak.pqi @@ -0,0 +1,37 @@ +# Simple predominance diagram +PRINT + -reset false +PHASES +Fix_H+ + H+ = H+ + log_k 0.0 +SELECTED_OUTPUT + -high_precision true + -reset false + +USER_PUNCH +-headings +-start +50 main$ = "" +60 IF STEP_NO = 0 THEN 100 ELSE 70 +70 totel = SYS(main$, n, n$, t$, c) +80 h2o = TOT("water") +90 PUNCH n$(1), c(1)/h2o +100 END +-end +END + +SOLUTION 1 + pH 1.8 + units mol/kgw + Fe(3) 1e-1 + Na 1e-1 + Cl 1e-1 + +EQUILIBRIUM_PHASES 1 + Fix_H+ - NaOH 10 + -force_equality true + O2(g) + Fe(OH)3(a) 0 0 +END + diff --git a/memory_leak_f/wateq4f.dat b/memory_leak_f/wateq4f.dat new file mode 100644 index 00000000..ab950f3a --- /dev/null +++ b/memory_leak_f/wateq4f.dat @@ -0,0 +1,3846 @@ +# $Id: wateq4f.dat 431 2005-08-23 17:29:36Z dlpark $ +# Revised arsenic data from Archer and Nordstrom (2002) + +SOLUTION_MASTER_SPECIES + +Ag Ag+ 0.0 107.868 107.868 +Al Al+3 0.0 26.9815 26.9815 +Alkalinity CO3-2 1.0 50.05 50.05 +As H3AsO4 -1.0 74.9216 74.9216 +As(+3) H3AsO3 0.0 74.9216 74.9216 +As(+5) H3AsO4 -1.0 74.9216 +B H3BO3 0.0 10.81 10.81 +Ba Ba+2 0.0 137.34 137.34 +Br Br- 0.0 79.904 79.904 +C CO3-2 2.0 61.0173 12.0111 +C(+4) CO3-2 2.0 61.0173 +C(-4) CH4 0.0 16.042 +Ca Ca+2 0.0 40.08 40.08 +Cd Cd+2 0.0 112.4 112.4 +Cl Cl- 0.0 35.453 35.453 +Cs Cs+ 0.0 132.905 132.905 +Cu Cu+2 0.0 63.546 63.546 +Cu(+1) Cu+1 0.0 63.546 +Cu(+2) Cu+2 0.0 63.546 +E e- 0.0 0.0 0.0 +F F- 0.0 18.9984 18.9984 +Fe Fe+2 0.0 55.847 55.847 +Fe(+2) Fe+2 0.0 55.847 +Fe(+3) Fe+3 -2.0 55.847 +Fulvate Fulvate-2 0.0 650. 650. +H H+ -1. 1.008 1.008 +H(0) H2 0.0 1.008 +H(1) H+ -1. 1.008 +Humate Humate-2 0.0 2000. 2000. +I I- 0.0 126.9044 126.9044 +K K+ 0.0 39.102 39.102 +Li Li+ 0.0 6.939 6.939 +Mg Mg+2 0.0 24.312 24.312 +Mn Mn+2 0.0 54.938 54.938 +Mn(2) Mn+2 0.0 54.938 +Mn(3) Mn+3 0.0 54.938 +Mn(6) MnO4-2 0.0 54.938 +Mn(7) MnO4- 0.0 54.938 +N NO3- 0.0 14.0067 14.0067 +N(-3) NH4+ 0.0 14.0067 +N(0) N2 0.0 14.0067 +N(+3) NO2- 0.0 14.0067 +N(+5) NO3- 0.0 14.0067 +Na Na+ 0.0 22.9898 22.9898 +Ni Ni+2 0.0 58.71 58.71 +O H2O 0.0 16.00 16.00 +O(-2) H2O 0.0 18.016 +O(0) O2 0.0 16.00 +P PO4-3 2.0 30.9738 30.9738 +Pb Pb+2 0.0 207.19 207.19 +Rb Rb+ 0.0 85.47 85.47 +S SO4-2 0.0 96.0616 32.064 +S(-2) H2S 0.0 32.064 +S(6) SO4-2 0.0 96.0616 +Se SeO4-2 0.0 78.96 78.96 +Se(-2) HSe- 0.0 78.96 +Se(4) SeO3-2 0.0 78.96 +Se(6) SeO4-2 0.0 78.96 +Si H4SiO4 0.0 60.0843 28.0843 +Sr Sr+2 0.0 87.62 87.62 +Zn Zn+2 0.0 65.37 65.37 +U UO2+2 0.0 238.0290 238.0290 +U(3) U+3 0.0 238.0290 238.0290 +U(4) U+4 0.0 238.0290 238.0290 +U(5) UO2+ 0.0 238.0290 238.0290 +U(6) UO2+2 0.0 238.0290 238.0290 + +SOLUTION_SPECIES + +#H+ primary master species + H+ = H+ + log_k 0.0 + -gamma 9.0 0.0 + +#e- primary master species + e- = e- + log_k 0.0 + +#H2O primary master species + H2O = H2O + log_k 0.0 + +#Ag+ primary master species + Ag+ = Ag+ + log_k 0.0 + +#Al+3 primary master species + Al+3 = Al+3 + log_k 0.0 + +#H3AsO4 primary master species + H3AsO4 = H3AsO4 + log_k 0.0 + +#H3BO3 primary master species + H3BO3 = H3BO3 + log_k 0.0 + +#Ba+2 primary master species + Ba+2 = Ba+2 + log_k 0.0 + +#Br- primary master species + Br- = Br- + log_k 0.0 + +#CO3-2 primary master species + CO3-2 = CO3-2 + log_k 0.0 + -gamma 5.4 0.0 + +#Ca+2 primary master species + Ca+2 = Ca+2 + log_k 0.0 + -gamma 5.0 0.165 + +#Cd+2 primary master species + Cd+2 = Cd+2 + log_k 0.0 + +#Cl- primary master species + Cl- = Cl- + log_k 0.0 + -gamma 3.5 0.015 + +#Cs+ primary master species + Cs+ = Cs+ + log_k 0.0 + +#Cu+2 primary master species + Cu+2 = Cu+2 + log_k 0.0 + +#F- primary master species + F- = F- + log_k 0.0 + +#Fe+2 primary master species + Fe+2 = Fe+2 + log_k 0.0 + +#Fulvate-2 primary master species + Fulvate-2 = Fulvate-2 + log_k 0.0 + +#Humate-2 primary master species + Humate-2 = Humate-2 + log_k 0.0 + +#I- primary master species + I- = I- + log_k 0.0 + +#K+ primary master species + K+ = K+ + log_k 0.0 + -gamma 3.5 0.015 + +#Li+ primary master species + Li+ = Li+ + log_k 0.0 + +#Mg+2 primary master species + Mg+2 = Mg+2 + log_k 0.0 + -gamma 5.5 0.200 + +#Mn+2 primary master species + Mn+2 = Mn+2 + log_k 0.0 + +#NO3- primary master species + NO3- = NO3- + log_k 0.0 + +#Na+ primary master species + Na+ = Na+ + log_k 0.0 + -gamma 4.0 0.075 + +#Ni+2 primary master species + Ni+2 = Ni+2 + log_k 0.0 + +#PO4-3 primary master species + PO4-3 = PO4-3 + log_k 0.0 + +#Pb+2 primary master species + Pb+2 = Pb+2 + log_k 0.0 + +#Rb+ primary master species + Rb+ = Rb+ + log_k 0.0 + +#SO4-2 primary master species + SO4-2 = SO4-2 + log_k 0.0 + -gamma 5.0 -0.040 + +#SeO4-2 primary master species + SeO4-2 = SeO4-2 + log_k 0.0 + +#H4SiO4 primary master species + H4SiO4 = H4SiO4 + log_k 0.0 + +#Sr+2 primary master species + Sr+2 = Sr+2 + log_k 0.0 + -gamma 5.26 0.121 + +#UO2+2 primary master species + UO2+2 = UO2+2 + log_k 0.0 + +#Zn+2 primary master species + Zn+2 = Zn+2 + log_k 0.0 + +#Fe+3 secondary master species 0 + Fe+2 = Fe+3 + e- + log_k -13.020 + delta_h 9.680 kcal + +#FeOH+2 1 + Fe+3 + H2O = FeOH+2 + H+ + log_k -2.19 + delta_h 10.4 kcal + +#FeOH+ 2 + Fe+2 + H2O = FeOH+ + H+ + log_k -9.5 + delta_h 13.2 kcal + +#Fe(OH)3- 3 + Fe+2 + 3H2O = Fe(OH)3- + 3H+ + log_k -31.0 + delta_h 30.3 kcal + +#FeSO4+ 4 + Fe+3 + SO4-2 = FeSO4+ + log_k 4.04 + delta_h 3.91 kcal + +#FeCl+2 5 + Fe+3 + Cl- = FeCl+2 + log_k 1.48 + delta_h 5.6 kcal + +#FeCl2+ 6 + Fe+3 + 2Cl- = FeCl2+ + log_k 2.13 + +#FeCl3 7 + Fe+3 + 3Cl- = FeCl3 + log_k 1.13 + +#FeSO4 8 + Fe+2 + SO4-2 = FeSO4 + log_k 2.25 + delta_h 3.23 kcal + +#H3SiO4- 13 + H4SiO4 = H3SiO4- + H+ + log_k -9.83 + delta_h 6.12 kcal + -analytical -302.3724 -0.050698 15669.69 108.18466 -1119669.0 + +#H2SiO4-2 14 + H4SiO4 = H2SiO4-2 + 2H+ + log_k -23.0 + delta_h 17.6 kcal + -analytical -294.0184 -0.07265 11204.49 108.18466 -1119669.0 + +#HPO4-2 15 + H+ + PO4-3 = HPO4-2 + log_k 12.346 + delta_h -3.53 kcal + +#H2PO4- 16 + 2H+ + PO4-3 = H2PO4- + log_k 19.553 + delta_h -4.52 kcal + +#MgF+ 22 + Mg+2 + F- = MgF+ + log_k 1.82 + delta_h 3.2 kcal + +#CaSO4 23 + Ca+2 + SO4-2 = CaSO4 + log_k 2.3 + delta_h 1.65 kcal + +#MgOH+ 24 + Mg+2 + H2O = MgOH+ + H+ + log_k -11.44 + delta_h 15.952 kcal + +#H3BO3 25 + H3BO3 = H2BO3- + H+ + log_k -9.24 + delta_h 3.224 kcal +# -analytical 24.3919 0.012078 -1343.9 -13.2258 + +#NH3 26 + NH4+ = NH3 + H+ + log_k -9.252 + delta_h 12.48 kcal + -analytic 0.6322 -0.001225 -2835.76 + +#NaHPO4- 30 + Na+ + HPO4-2 = NaHPO4- + log_k 0.29 + +#KHPO4- 32 + K+ + HPO4-2 = KHPO4- + log_k 0.29 + +#MgHPO4 33 + Mg+2 + HPO4-2 = MgHPO4 + log_k 2.87 + delta_h 3.3 kcal + +#CaHPO4 34 + Ca+2 + HPO4-2 = CaHPO4 + log_k 2.739 + delta_h 3.3 kcal + +#CH4 secondary master species + CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O + log_k 41.071 + delta_h -61.039 kcal + +#H2CO3 35 +# HCO3- + H+ = H2CO3 +# log_k 6.351 +# delta_h -2.247 kcal +# -analytical 356.3094 0.06091960 -21834.37 -126.8339 1684915.0 + +#CO2 could be used instead of H2CO3 + CO3-2 + 2 H+ = CO2 + H2O + log_k 16.681 + delta_h -5.738 kcal + -analytical 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 + +#HCO3- 68 + H+ + CO3-2 = HCO3- + log_k 10.329 + delta_h -3.561 kcal + -analytical 107.8871 0.03252849 -5151.79 -38.92561 563713.9 + -gamma 5.4 0.0 + +#NaCO3- 69 + Na+ + CO3-2 = NaCO3- + log_k 1.27 + delta_h 8.91 kcal + +#NaHCO3 70 + Na+ + HCO3- = NaHCO3 + log_k -0.25 + +#NaSO4- 71 + Na+ + SO4-2 = NaSO4- + log_k 0.7 + delta_h 1.12 kcal + +#KSO4- 72 + K+ + SO4-2 = KSO4- + log_k 0.85 + delta_h 2.25 kcal + -analytical 3.106 0.0 -673.6 + +#MgCO3 73 + Mg+2 + CO3-2 = MgCO3 + log_k 2.98 + delta_h 2.713 kcal + -analytical 0.9910 0.00667 + +#MgHCO3+ 74 + Mg+2 + HCO3- = MgHCO3+ + log_k 1.07 + delta_h 0.79 kcal + -analytical -59.215 0.0 2537.455 20.92298 0.0 + +#MgSO4 75 + Mg+2 + SO4-2 = MgSO4 + log_k 2.37 + delta_h 4.55 kcal + +#CaOH+ 76 + Ca+2 + H2O = CaOH+ + H+ + log_k -12.78 + +#CaHCO3+ 77 + Ca+2 + HCO3- = CaHCO3+ + log_k 1.106 + delta_h 2.69 kcal + -analytical 1209.12 0.31294 -34765.05 -478.782 0.0 + +#CaCO3 78 + Ca+2 + CO3-2 = CaCO3 + log_k 3.224 + delta_h 3.545 kcal + -analytical -1228.732 -0.299444 35512.75 485.818 0.0 + +#SrHCO3+ 79 + Sr+2 + HCO3- = SrHCO3+ + log_k 1.18 + delta_h 6.05 kcal + -analytical -3.248 0.014867 0.0 0.0 0.0 + -gamma 5.4 0.0 + +#AlOH+2 80 + Al+3 + H2O = AlOH+2 + H+ + log_k -5.0 + delta_h 11.49 kcal + -analytical -38.253 0.0 -656.27 14.327 0.0 + +#Al(OH)2+ 81 + Al+3 + 2H2O = Al(OH)2+ + 2H+ + log_k -10.1 + delta_h 26.9 kcal + -analytical 88.5 0.0 -9391.6 -27.121 0.0 + +#Al(OH)3 336 + Al+3 + 3H2O = Al(OH)3 + 3H+ + log_k -16.9 + delta_h 39.89 kcal + -analytical 226.374 0.0 -18247.8 -73.597 0.0 + +#Al(OH)4- 82 + Al+3 + 4H2O = Al(OH)4- + 4H+ + log_k -22.7 + delta_h 42.3 kcal + -analytical 51.578 0.0 -11168.9 -14.865 0.0 + +#AlF+2 83 + Al+3 + F- = AlF+2 + log_k 7.0 + delta_h 1.06 kcal + +#AlF2+ 84 + Al+3 + 2F- = AlF2+ + log_k 12.7 + delta_h 1.98 kcal + +#AlF3 85 + Al+3 + 3F- = AlF3 + log_k 16.8 + delta_h 2.16 kcal + +#AlF4- 86 + Al+3 + 4F- = AlF4- + log_k 19.4 + delta_h 2.2 kcal + +#AlSO4+ 87 + Al+3 + SO4-2 = AlSO4+ + log_k 3.5 + delta_h 2.29 kcal + +#Al(SO4)2- 88 + Al+3 + 2SO4-2 = Al(SO4)2- + log_k 5.0 + delta_h 3.11 kcal + +#HSO4- 89 + H+ + SO4-2 = HSO4- + log_k 1.988 + delta_h 3.85 kcal + -analytical -56.889 0.006473 2307.9 19.8858 0.0 + +#H2S secondary master species 90 + SO4-2 + 10H+ + 8e- = H2S + 4H2O + log_k 40.644 + delta_h -65.44 kcal + +#HS- 91 + H2S = HS- + H+ + log_k -6.994 + delta_h 5.3 kcal + -analytical 11.17 -0.02386 -3279.0 + +#S-2 92 + HS- = S-2 + H+ + log_k -12.918 + delta_h 12.1 kcal + +#oxy 93 +# 0.5H2O = 0.25O2 + H+ + e- +# log_k -20.780 +# delta_h 34.157000 kcal + +#O2 secondary master species + 2H2O = O2 + 4H+ + 4e- + log_k -86.08 + delta_h 134.79 kcal + +#H2 secondary master species + 2 H+ + 2 e- = H2 + log_k -3.15 + delta_h -1.759 kcal + +#Fe(OH)2+ 102 + Fe+3 + 2H2O = Fe(OH)2+ + 2H+ + log_k -5.67 + delta_h 17.1 kcal + +#Fe(OH)3 103 + Fe+3 + 3H2O = Fe(OH)3 + 3H+ + log_k -12.56 + delta_h 24.8 kcal + +#Fe(OH)4- 104 + Fe+3 + 4H2O = Fe(OH)4- + 4H+ + log_k -21.6 + delta_h 31.9 kcal + +#Fe(OH)2 105 + Fe+2 + 2H2O = Fe(OH)2 + 2H+ + log_k -20.57 + delta_h 28.565 kcal + +#FeH2PO4+ 120 + Fe+2 + H2PO4- = FeH2PO4+ + log_k 2.7 + +#CaPO4- 121 + Ca+2 + PO4-3 = CaPO4- + log_k 6.459 + delta_h 3.1 kcal + +#CaH2PO4+ 122 + Ca+2 + H2PO4- = CaH2PO4+ + log_k 1.408 + delta_h 3.4 kcal + +#MgPO4- 123 + Mg+2 + PO4-3 = MgPO4- + log_k 6.589 + delta_h 3.1 kcal + +#MgH2PO4+ 124 + Mg+2 + H2PO4- = MgH2PO4+ + log_k 1.513 + delta_h 3.4 kcal + +#LiSO4- 126 + Li+ + SO4-2 = LiSO4- + log_k 0.64 + +#N2 secondary master species + 2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O + log_k 207.080 + delta_h -312.130 kcal + +#NH4 secondary master species 127 + NO3- + 10H+ + 8e- = NH4+ + 3H2O + log_k 119.077 + delta_h -187.055 kcal + +#SrOH+ 129 + Sr+2 + H2O = SrOH+ + H+ + log_k -13.29 + -gamma 5.0 0.0 + +#BaOH+ 130 + Ba+2 + H2O = BaOH+ + H+ + log_k -13.47 + +#NH4SO4- 131 + NH4+ + SO4-2 = NH4SO4- + log_k 1.11 + +#SrCO3 135 + Sr+2 + CO3-2 = SrCO3 + log_k 2.81 + delta_h 5.22 kcal + -analytical -1.019 0.012826 0.0 0.0 0.0 + -gamma 5.0 0.0 + +#O2Sato 136 +# 0.5H2O = 0.25O2(aq) + H+ + e- +# log_k -11.385 + +#CO2 137 +# CO2 (g) + H2O = H2CO3 +# -1.468 -4.776 108.38650 0.01985076 -6919.530 -40.45154 -669365.0 + +#FeHPO4 138 + Fe+2 + HPO4-2 = FeHPO4 + log_k 3.6 + +#FeHPO4+ 139 + Fe+3 + HPO4-2 = FeHPO4+ + log_k 5.43 + delta_h 5.76 kcal + +#FeHSO4+ 148 + Fe+2 + HSO4- = FeHSO4+ + log_k 1.08 + +#O2calc 151 +# 0.5H2O = 0.25O2(aq) + H+ + e- +# log_k -20.780 +# delta_h 33.457 kcal + +#OH- 152 + H2O = OH- + H+ + log_k -14.0 + delta_h 13.362 kcal + -analytical -283.971 -0.05069842 13323.0 102.24447 -1119669.0 + +#FeH2PO4+2 156 + Fe+3 + H2PO4- = FeH2PO4+2 + log_k 5.43 + +#FeHSO4+2 159 + Fe+3 + HSO4- = FeHSO4+2 + log_k 2.48 + +#CaF+ 160 + Ca+2 + F- = CaF+ + log_k 0.94 + delta_h 4.12 kcal + +#BF(OH)3- 161 + H3BO3 + F- = BF(OH)3- + log_k -0.4 + delta_h 1.85 kcal + +#BF2(OH)2- 162 + H3BO3 + H+ + 2F- = BF2(OH)2- + H2O + log_k 7.63 + delta_h 1.618 kcal + +#BF3OH- 163 + H3BO3 + 2H+ + 3F- = BF3OH- + 2H2O + log_k 13.67 + delta_h -1.614 kcal + +#BF4- 164 + H3BO3 + 3H+ + 4F- = BF4- + 3H2O + log_k 20.28 + delta_h -1.846 kcal + +#FeF+2 165 + Fe+3 + F- = FeF+2 + log_k 6.2 + delta_h 2.7 kcal + +#FeF2+ 166 + Fe+3 + 2F- = FeF2+ + log_k 10.8 + delta_h 4.8 kcal + +#FeF3 167 + Fe+3 + 3F- = FeF3 + log_k 14.0 + delta_h 5.4 kcal + +#CaHSO4+ 168 + Ca+2 + HSO4- = CaHSO4+ + log_k 1.08 + +#Mn+3 secondary master species 169 + Mn+2 = Mn+3 + e- + log_k -25.51 + delta_h 25.8 kcal + +#MnCl+ 170 + Mn+2 + Cl- = MnCl+ + log_k 0.61 + +#MnCl2 171 + Mn+2 + 2Cl- = MnCl2 + log_k 0.25 + +#MnCl3- 172 + Mn+2 + 3Cl- = MnCl3- + log_k -0.31 + +#MnOH+ 173 + Mn+2 + H2O = MnOH+ + H+ + log_k -10.59 + delta_h 14.4 kcal + +#Mn(OH)3- 174 + Mn+2 + 3H2O = Mn(OH)3- + 3H+ + log_k -34.8 + +#MnF+ 175 + Mn+2 + F- = MnF+ + log_k 0.84 + +#MnSO4 176 + Mn+2 + SO4-2 = MnSO4 + log_k 2.25 + delta_h 3.37 kcal + +#Mn(NO3)2 177 + Mn+2 + 2NO3- = Mn(NO3)2 + log_k 0.6 + delta_h -0.396 kcal + +#MnHCO3+ 178 + Mn+2 + HCO3- = MnHCO3+ + log_k 1.95 + +#MnO4- secondary master species 179 + Mn+2 + 4H2O = MnO4- + 8H+ + 5e- + log_k -127.824 + delta_h 176.62 kcal + +#MnO4-2 secondary master species 180 + Mn+2 + 4H2O = MnO4-2 + 8H+ + 4e- + log_k -118.44 + delta_h 150.02 kcal + +#SiF6-2 201 + H4SiO4 + 4H+ + 6F- = SiF6-2 + 4H2O + log_k 30.18 + delta_h -16.26 kcal + +#HF 202 + H+ + F- = HF + log_k 3.18 + delta_h 3.18 kcal + -analytical -2.033 0.012645 429.01 0.0 0.0 + +#HF2- 203 + H+ + 2F- = HF2- + log_k 3.76 + delta_h 4.55 kcal + +#CuCl2- 206 +# Cu+2 + 2Cl- + e- = CuCl2- +# log_k 8.220 +# delta_h 1.230 kcal + Cu+ + 2Cl- = CuCl2- + log_k 5.50 + delta_h -0.42 kcal + +#CuCl3-2 207 +# Cu+2 + 3Cl- + e- = CuCl3-2 +# log_k 8.420 +# delta_h 1.910 kcal + Cu+ + 3Cl- = CuCl3-2 + log_k 5.70 + delta_h 0.26 kcal + +#Cu+ secondary master species 208 + Cu+2 + e- = Cu+ + log_k 2.72 + delta_h 1.65 kcal + +#CuCO3 209 + Cu+2 + CO3-2 = CuCO3 + log_k 6.73 + +#Cu(CO3)2-2 210 + Cu+2 + 2CO3-2 = Cu(CO3)2-2 + log_k 9.83 + +#CuCl+ 211 + Cu+2 + Cl- = CuCl+ + log_k 0.43 + delta_h 8.65 kcal + +#CuCl2 212 + Cu+2 + 2Cl- = CuCl2 + log_k 0.16 + delta_h 10.56 kcal + +#CuCl3- 213 + Cu+2 + 3Cl- = CuCl3- + log_k -2.29 + delta_h 13.69 kcal + +#CuCl4-2 214 + Cu+2 + 4Cl- = CuCl4-2 + log_k -4.59 + delta_h 17.78 kcal + +#CuF+ 215 + Cu+2 + F- = CuF+ + log_k 1.26 + delta_h 1.62 kcal + +#CuOH+ 216 + Cu+2 + H2O = CuOH+ + H+ + log_k -8.0 + +#Cu(OH)2 217 + Cu+2 + 2H2O = Cu(OH)2 + 2H+ + log_k -13.68 + +#Cu(OH)3- 218 + Cu+2 + 3H2O = Cu(OH)3- + 3H+ + log_k -26.9 + +#Cu(OH)4-2 219 + Cu+2 + 4H2O = Cu(OH)4-2 + 4H+ + log_k -39.6 + +#Cu2(OH)2+2 220 + 2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ + log_k -10.359 + delta_h 17.539 kcal + -analytical 2.497 0.0 -3833.0 0.0 0.0 + +#CuSO4 221 + Cu+2 + SO4-2 = CuSO4 + log_k 2.31 + delta_h 1.22 kcal + +#Cu(HS)3- 222 + Cu+2 + 3HS- = Cu(HS)3- + log_k 25.9 + +#ZnCl+ 251 + Zn+2 + Cl- = ZnCl+ + log_k 0.43 + delta_h 7.79 kcal + +#ZnCl2 252 + Zn+2 + 2Cl- = ZnCl2 + log_k 0.45 + delta_h 8.5 kcal + +#ZnCl3- 253 + Zn+2 + 3Cl- = ZnCl3- + log_k 0.5 + delta_h 9.56 kcal + +#ZnCl4-2 254 + Zn+2 + 4Cl- = ZnCl4-2 + log_k 0.2 + delta_h 10.96 kcal + +#ZnF+ 255 + Zn+2 + F- = ZnF+ + log_k 1.15 + delta_h 2.22 kcal + +#ZnOH+ 256 + Zn+2 + H2O = ZnOH+ + H+ + log_k -8.96 + delta_h 13.4 kcal + +#Zn(OH)2 257 + Zn+2 + 2H2O = Zn(OH)2 + 2H+ + log_k -16.9 + +#Zn(OH)3- 258 + Zn+2 + 3H2O = Zn(OH)3- + 3H+ + log_k -28.4 + +#Zn(OH)4-2 259 + Zn+2 + 4H2O = Zn(OH)4-2 + 4H+ + log_k -41.2 + +#ZnOHCl 260 + Zn+2 + H2O + Cl- = ZnOHCl + H+ + log_k -7.48 + +#Zn(HS)2 261 + Zn+2 + 2HS- = Zn(HS)2 + log_k 14.94 + +#Zn(HS)3- 262 + Zn+2 + 3HS- = Zn(HS)3- + log_k 16.1 + +#ZnSO4 263 + Zn+2 + SO4-2 = ZnSO4 + log_k 2.37 + delta_h 1.36 kcal + +#Zn(SO4)2-2 264 + Zn+2 + 2SO4-2 = Zn(SO4)2-2 + log_k 3.28 + +#CdCl+ 294 + Cd+2 + Cl- = CdCl+ + log_k 1.98 + delta_h 0.59 kcal + +#CdCl2 295 + Cd+2 + 2Cl- = CdCl2 + log_k 2.6 + delta_h 1.24 kcal + +#CdCl3- 296 + Cd+2 + 3Cl- = CdCl3- + log_k 2.4 + delta_h 3.9 kcal + +#CdF+ 297 + Cd+2 + F- = CdF+ + log_k 1.1 + +#CdF2 298 + Cd+2 + 2F- = CdF2 + log_k 1.5 + +#Cd(CO3)2-2 299 + Cd+2 + 2CO3-2 = Cd(CO3)2-2 + log_k 6.4 + +#CdOH+ 300 + Cd+2 + H2O = CdOH+ + H+ + log_k -10.08 + delta_h 13.1 kcal + +#Cd(OH)2 301 + Cd+2 + 2H2O = Cd(OH)2 + 2H+ + log_k -20.35 + +#Cd(OH)3- 302 + Cd+2 + 3H2O = Cd(OH)3- + 3H+ + log_k -33.3 + +#Cd(OH)4-2 303 + Cd+2 + 4H2O = Cd(OH)4-2 + 4H+ + log_k -47.35 + +#Cd2OH+3 304 + 2Cd+2 + H2O = Cd2OH+3 + H+ + log_k -9.39 + delta_h 10.9 kcal + +#CdOHCl 305 + Cd+2 + H2O + Cl- = CdOHCl + H+ + log_k -7.404 + delta_h 4.355 kcal + +#CdNO3+ 306 + Cd+2 + NO3- = CdNO3+ + log_k 0.4 + delta_h -5.2 kcal + +#CdSO4 307 + Cd+2 + SO4-2 = CdSO4 + log_k 2.46 + delta_h 1.08 kcal + +#CdHS+ 308 + Cd+2 + HS- = CdHS+ + log_k 10.17 + +#Cd(HS)2 309 + Cd+2 + 2HS- = Cd(HS)2 + log_k 16.53 + +#Cd(HS)3- 310 + Cd+2 + 3HS- = Cd(HS)3- + log_k 18.71 + +#Cd(HS)4-2 311 + Cd+2 + 4HS- = Cd(HS)4-2 + log_k 20.9 + +#Fe(SO4)2- 333 + Fe+3 + 2SO4-2 = Fe(SO4)2- + log_k 5.38 + delta_h 4.6 kcal + +#Fe2(OH)2+4 334 + 2Fe+3 + 2H2O = Fe2(OH)2+4 + 2H+ + log_k -2.95 + delta_h 13.5 kcal + +#Fe3(OH)4+5 335 + 3Fe+3 + 4H2O = Fe3(OH)4+5 + 4H+ + log_k -6.3 + delta_h 14.3 kcal + +#PbCl+ 341 + Pb+2 + Cl- = PbCl+ + log_k 1.6 + delta_h 4.38 kcal + +#PbCl2 342 + Pb+2 + 2Cl- = PbCl2 + log_k 1.8 + delta_h 1.08 kcal + +#PbCl3- 343 + Pb+2 + 3Cl- = PbCl3- + log_k 1.7 + delta_h 2.17 kcal + +#PbCl4-2 344 + Pb+2 + 4Cl- = PbCl4-2 + log_k 1.38 + delta_h 3.53 kcal + +#Pb(CO3)2-2 345 + Pb+2 + 2CO3-2 = Pb(CO3)2-2 + log_k 10.64 + +#PbF+ 346 + Pb+2 + F- = PbF+ + log_k 1.25 + +#PbF2 347 + Pb+2 + 2F- = PbF2 + log_k 2.56 + +#PbF3- 348 + Pb+2 + 3F- = PbF3- + log_k 3.42 + +#PbF4-2 349 + Pb+2 + 4F- = PbF4-2 + log_k 3.1 + +#PbOH+ 350 + Pb+2 + H2O = PbOH+ + H+ + log_k -7.71 + +#Pb(OH)2 351 + Pb+2 + 2H2O = Pb(OH)2 + 2H+ + log_k -17.12 + +#Pb(OH)3- 352 + Pb+2 + 3H2O = Pb(OH)3- + 3H+ + log_k -28.06 + +#Pb2OH+3 353 + 2Pb+2 + H2O = Pb2OH+3 + H+ + log_k -6.36 + +#PbNO3+ 354 + Pb+2 + NO3- = PbNO3+ + log_k 1.17 + +#PbSO4 355 + Pb+2 + SO4-2 = PbSO4 + log_k 2.75 + +#Pb(HS)2 356 + Pb+2 + 2HS- = Pb(HS)2 + log_k 15.27 + +#Pb(HS)3- 357 + Pb+2 + 3HS- = Pb(HS)3- + log_k 16.57 + +#Pb3(OH)4+2 358 + 3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ + log_k -23.88 + delta_h 26.5 kcal + +#FeF+ 359 + Fe+2 + F- = FeF+ + log_k 1.0 + +#AlHSO4+2 397 + Al+3 + HSO4- = AlHSO4+2 + log_k 0.46 + +#NO2 secondary master species 400 + NO3- + 2H+ + 2e- = NO2- + H2O + log_k 28.57 + delta_h -43.76 kcal + +#NiBr+ 403 + Ni+2 + Br- = NiBr+ + log_k 0.5 + +#NiCl+ 404 + Ni+2 + Cl- = NiCl+ + log_k 0.4 + +#NiF+ 405 + Ni+2 + F- = NiF+ + log_k 1.3 + +#NiOH+ 406 + Ni+2 + H2O = NiOH+ + H+ + log_k -9.86 + delta_h 12.42 kcal + +#Ni(OH)2 407 + Ni+2 + 2H2O = Ni(OH)2 + 2H+ + log_k -19.0 + +#Ni(OH)3- 408 + Ni+2 + 3H2O = Ni(OH)3- + 3H+ + log_k -30.0 + +#NiSO4 409 + Ni+2 + SO4-2 = NiSO4 + log_k 2.29 + delta_h 1.52 kcal + +#AgBr 421 + Ag+ + Br- = AgBr + log_k 4.24 + +#AgBr2- 422 + Ag+ + 2Br- = AgBr2- + log_k 7.28 + +#AgCl 423 + Ag+ + Cl- = AgCl + log_k 3.27 + delta_h -2.68 kcal + +#AgCl2- 424 + Ag+ + 2Cl- = AgCl2- + log_k 5.27 + delta_h -3.93 kcal + +#AgCl3-2 425 + Ag+ + 3Cl- = AgCl3-2 + log_k 5.29 + +#AgCl4-3 426 + Ag+ + 4Cl- = AgCl4-3 + log_k 5.51 + +#AgF 427 + Ag+ + F- = AgF + log_k 0.36 + delta_h -2.83 kcal + +#AgHS 428 + Ag+ + HS- = AgHS + log_k 14.05 + +#Ag(HS)2- 429 + Ag+ + 2HS- = Ag(HS)2- + log_k 18.45 + +#AgI 430 + Ag+ + I- = AgI + log_k 6.6 + +#AgI2- 431 + Ag+ + 2I- = AgI2- + log_k 10.68 + +#AgOH 432 + Ag+ + H2O = AgOH + H+ + log_k -12.0 + +#Ag(OH)2- 433 + Ag+ + 2H2O = Ag(OH)2- + 2H+ + log_k -24.0 + +#AgSO4- 434 + Ag+ + SO4-2 = AgSO4- + log_k 1.29 + delta_h 1.49 kcal + +#AgNO3 435 + Ag+ + NO3- = AgNO3 + log_k -0.29 + +#Ag(NO2)2- 436 + Ag+ + 2NO2- = Ag(NO2)2- + log_k 2.22 + +#ZnBr+ 447 + Zn+2 + Br- = ZnBr+ + log_k -0.58 + +#ZnBr2 448 + Zn+2 + 2Br- = ZnBr2 + log_k -0.98 + +#ZnI+ 449 + Zn+2 + I- = ZnI+ + log_k -2.91 + +#ZnI2 450 + Zn+2 + 2I- = ZnI2 + log_k -1.69 + +#CdBr+ 451 + Cd+2 + Br- = CdBr+ + log_k 2.17 + delta_h -0.81 kcal + +#CdBr2 452 + Cd+2 + 2Br- = CdBr2 + log_k 2.9 + +#CdI+ 453 + Cd+2 + I- = CdI+ + log_k 2.15 + delta_h -2.37 kcal + +#CdI2 454 + Cd+2 + 2I- = CdI2 + log_k 3.59 + +#PbBr+ 455 + Pb+2 + Br- = PbBr+ + log_k 1.77 + delta_h 2.88 kcal + +#PbBr2 456 + Pb+2 + 2Br- = PbBr2 + log_k 1.44 + +#PbI+ 457 + Pb+2 + I- = PbI+ + log_k 1.94 + +#PbI2 458 + Pb+2 + 2I- = PbI2 + log_k 3.2 + +#PbCO3 468 + Pb+2 + CO3-2 = PbCO3 + log_k 7.24 + +#Pb(OH)4-2 469 + Pb+2 + 4H2O = Pb(OH)4-2 + 4H+ + log_k -39.7 + +#Pb(SO4)2-2 470 + Pb+2 + 2SO4-2 = Pb(SO4)2-2 + log_k 3.47 + +#AgBr3-2 473 + Ag+ + 3Br- = AgBr3-2 + log_k 8.71 + +#AgI3-2 474 + Ag+ + 3I- = AgI3-2 + log_k 13.37 + delta_h -27.03 kcal + +#AgI4-3 475 + Ag+ + 4I- = AgI4-3 + log_k 14.08 + +#Fe(HS)2 476 + Fe+2 + 2HS- = Fe(HS)2 + log_k 8.95 + +#Fe(HS)3- 477 + Fe+2 + 3HS- = Fe(HS)3- + log_k 10.987 + +#H2AsO3- 478 + H3AsO3 = H2AsO3- + H+ + log_k -9.15 + delta_h 27.54 kJ + +#HAsO3-2 479 + H3AsO3 = HAsO3-2 + 2H+ + log_k -23.85 + delta_h 59.41 kJ + +#AsO3-3 480 + H3AsO3 = AsO3-3 + 3H+ + log_k -39.55 + delta_h 84.73 kJ + +#H4AsO3+ 481 + H3AsO3 + H+ = H4AsO3+ + log_k -0.305 + +#H2AsO4- 482 + H3AsO4 = H2AsO4- + H+ + log_k -2.3 + delta_h -7.066 kJ + +#HAsO4-2 483 + H3AsO4 = HAsO4-2 + 2H+ + log_k -9.46 + delta_h -3.846 kJ + +#AsO43- 484 + H3AsO4 = AsO4-3 + 3H+ + log_k -21.11 + delta_h 14.354 kJ + +#As3 secondary master species 487 + H3AsO4 + H2 = H3AsO3 + H2O + log_k 22.5 + delta_h -117.480344 kJ + +#As3S4(HS)-2 631 + 3H3AsO3 + 6HS- + 5H+ = As3S4(HS)2- + 9H2O + log_k 72.314 + +#AsS(OH)(HS)- 637 + H3AsO3 + 2HS- + H+ = AsS(OH)(HS)- + 2H2O + log_k 18.038 + +# +# TURNING OFF CHECKING FOR EQUATION BALANCE FOR +# POLYSULFIDES +# + +#Cu(S4)2-3 485 # Default redox will be used for the electron +# Cu+2 + 2HS- + e- = Cu(S4)2-3 + 2H+ # (lhs) +6S +# log_k 6.109 +# -no_check +# -mass_balance CuS(-2)8 +# -gamma 23.0 0.0 + +#CuS4S5-3 486 # Default redox will be used for the electron +# Cu+2 + 2HS- + e- = CuS4S5-3 + 2H+ # (lhs) +7S +# log_k 5.382 +# -no_check +# -mass_balance CuS(-2)9 +# -gamma 25.0 0.0 + +#As3/As5 487 +# H3AsO3 + H2O = H3AsO4 + 2H+ + 2e- +# log_k -18.897 +# delta_h 30.015 kcal + +#S2-2 502 + HS- = S2-2 + H+ # (lhs) +S + log_k -14.528 + delta_h 11.4 kcal + -no_check + -mass_balance S(-2)2 + -gamma 6.5 0.0 + +#S3-2 503 + HS- = S3-2 + H+ # (lhs) +2S + log_k -13.282 + delta_h 10.4 kcal + -no_check + -mass_balance S(-2)3 + -gamma 8.0 0.0 + +#S4-2 504 + HS- = S4-2 + H+ # (lhs) +3S + log_k -9.829 + delta_h 9.7 kcal + -no_check + -mass_balance S(-2)4 + -gamma 10.0 0.0 + +#S5-2 505 + HS- = S5-2 + H+ # (lhs) +4S + log_k -9.595 + delta_h 9.3 kcal + -no_check + -mass_balance S(-2)5 + -gamma 12.0 0.0 + +#S6-2 506 + HS- = S6-2 + H+ # (lhs) +5S + log_k -9.881 + -no_check + -mass_balance S(-2)6 + -gamma 14.0 0.0 + +#Ag(S4)2-3 507 + Ag+ + 2HS- = Ag(S4)2-3 + 2H+ # (lhs) +6S + log_k 0.991 + -no_check + -mass_balance AgS(-2)8 + -gamma 22.0 0.0 + +#Ag(S4)S5-3 508 + Ag+ + 2HS- = Ag(S4)S5-3 + 2H+ # (lhs) +7S + log_k 0.68 + -no_check + -mass_balance AgS(-2)9 + -gamma 24.0 0.0 + +#AgHS(S4)-2 509 # (lhs) +3S + Ag+ + 2HS- = AgHS(S4)-2 + H+ + log_k 10.43 + -no_check + -mass_balance AgHS(-2)5 + -gamma 15.0 0.0 + +# +# END OF POLYSULFIDES +# + +#CuHCO3+ 510 + Cu+2 + HCO3- = CuHCO3+ + log_k 2.7 + +#ZnHCO3+ 511 + Zn+2 + HCO3- = ZnHCO3+ + log_k 2.1 + +#ZnCO3 512 + Zn+2 + CO3-2 = ZnCO3 + log_k 5.3 + +#Zn(CO3)2-2 513 + Zn+2 + 2CO3-2 = Zn(CO3)2-2 + log_k 9.63 + +#CdHCO3 514 + Cd+2 + HCO3- = CdHCO3+ + log_k 1.5 + +#CdCO3 515 + Cd+2 + CO3-2 = CdCO3 + log_k 2.9 + +#Cd(SO4)2-2 516 + Cd+2 + 2SO4-2 = Cd(SO4)2-2 + log_k 3.5 + +#PbHCO3+ 517 + Pb+2 + HCO3- = PbHCO3+ + log_k 2.9 + +#NiCl2 518 + Ni+2 + 2Cl- = NiCl2 + log_k 0.96 + +#NiHCO3+ 519 + Ni+2 + HCO3- = NiHCO3+ + log_k 2.14 + +#NiCO3 520 + Ni+2 + CO3-2 = NiCO3 + log_k 6.87 + +#Ni(CO3)2-2 521 + Ni+2 + 2CO3-2 = Ni(CO3)2-2 + log_k 10.11 + +#Ni(SO4)2-2 522 + Ni+2 + 2SO4-2 = Ni(SO4)2-2 + log_k 1.02 + +#HFulvate 523 + H+ + Fulvate-2 = HFulvate- + log_k 4.27 + +#HHumate 524 + H+ + Humate-2 = HHumate- + log_k 4.27 + +#FeFulvate 525 + Fe+3 + Fulvate-2 = FeFulvate+ + log_k 9.4 + +#FeHumate 526 + Fe+3 + Humate-2 = FeHumate+ + log_k 9.4 + +#CuFulvate 527 + Cu+2 + Fulvate-2 = CuFulvate + log_k 6.2 + +#CuHumate 528 + Cu+2 + Humate-2 = CuHumate + log_k 6.2 + +#CdFulvate 529 + Cd+2 + Fulvate-2 = CdFulvate + log_k 3.5 + +#CdHumate 530 + Cd+2 + Humate-2 = CdHumate + log_k 3.5 + +#AgFulvate 531 + Ag+ + Fulvate-2 = AgFulvate- + log_k 2.4 + +#AgHumate 532 + Ag+ + Humate-2 = AgHumate- + log_k 2.4 + +#H2F2 537 + 2H+ + 2F- = H2F2 + log_k 6.768 + +#peS/H2S 538 +# S + 2H+ + 2e- = H2S +# 4.882 -9.5 + +#NaF 540 + Na+ + F- = NaF + log_k -0.24 + +#FeCl+ 542 + Fe+2 + Cl- = FeCl+ + log_k 0.14 + +#BaSO4 543 + Ba+2 + SO4-2 = BaSO4 + log_k 2.7 + +#HSe- secondary master species 549 + SeO3-2 + 7H+ + 6e- = HSe- + 3H2O + log_k 42.514 + +#H2Se 544 + HSe- + H+ = H2Se + log_k 3.8 + delta_h -5.3 kcal + +#SeO3-2 secondary master species 548 + SeO4-2 + 2H+ + 2e- = SeO3-2 + H2O + log_k 30.256 + +#H2SeO3 545 + SeO3-2 + 2H+ = H2SeO3 + log_k 11.25 + +#HSeO3- 546 + SeO3-2 + H+ = HSeO3- + log_k 8.5 + +#HSeO4- 547 + SeO4-2 + H+ = HSeO4- + log_k 1.66 + delta_h 4.91 kcal + +#Se4/Se6 548 +# SeO3-2 + H2O = SeO4-2 + 2H+ + 2e- +# -30.256 0.0 + +#Se4/Se-2 549 +# SeO3-2 + 7H+ + 6e- = HSe- + 3H2O +# 42.514 0.0 + +#As3/As 557 +# H3AsO3 + 3H+ + 3e- = As + 3H2O +# 12.170 0.0 + +#FeHCO3+ 558 + Fe+2 + HCO3- = FeHCO3+ + log_k 2.0 + +#FeCO3 559 + Fe+2 + CO3-2 = FeCO3 + log_k 4.38 + +#MnCO3 560 + Mn+2 + CO3-2 = MnCO3 + log_k 4.9 + +#BaHCO3+ 561 + Ba+2 + HCO3- = BaHCO3+ + log_k 0.982 + delta_h 5.56 kcal + -analytical -3.0938 0.013669 0.0 0.0 0.0 + +#BaCO3 562 + Ba+2 + CO3-2 = BaCO3 + log_k 2.71 + delta_h 3.55 kcal + -analytical 0.113 0.008721 0.0 0.0 0.0 + +#SrSO4 563 + Sr+2 + SO4-2 = SrSO4 + log_k 2.29 + delta_h 2.08 kcal + +#U+4 secondary master species 565 + UO2+2 + 4H+ + 2e- = U+4 + 2H2O + log_k 9.04 + delta_h -34.43 kcal + +#U+3 secondary master species 566 + U+4 + e- = U+3 + log_k -8.796 + delta_h 24.4 kcal + +#UOH+3 567 + U+4 + H2O = UOH+3 + H+ + log_k -0.54 + delta_h 11.21 kcal + +#U(OH)2+2 568 + U+4 + 2H2O = U(OH)2+2 + 2H+ + log_k -2.27 + delta_h 17.73 kcal + +#U(OH)3+ 569 + U+4 + 3H2O = U(OH)3+ + 3H+ + log_k -4.935 + delta_h 22.645 kcal + +#U(OH)4 570 + U+4 + 4H2O = U(OH)4 + 4H+ + log_k -8.498 + delta_h 24.76 kcal + +#U6(OH)15+9 572 + 6U+4 + 15H2O = U6(OH)15+9 + 15H+ + log_k -17.2 + +#UF+3 578 + U+4 + F- = UF+3 + log_k 9.3 + delta_h -1.3 kcal + +#UF2+2 579 + U+4 + 2F- = UF2+2 + log_k 16.22 + delta_h -0.8 kcal + +#UF3+ 580 + U+4 + 3F- = UF3+ + log_k 21.6 + delta_h 0.1 kcal + +#UF4 581 + U+4 + 4F- = UF4 + log_k 25.5 + delta_h -0.87 kcal + +#UF5- 582 + U+4 + 5F- = UF5- + log_k 27.01 + delta_h 4.85 kcal + +#UF6-2 583 + U+4 + 6F- = UF6-2 + log_k 29.1 + delta_h 3.3 kcal + +#UCl+3 586 + U+4 + Cl- = UCl+3 + log_k 1.72 + delta_h -4.54 kcal + +#USO4+2 587 + U+4 + SO4-2 = USO4+2 + log_k 6.58 + delta_h 1.9 kcal + +#U(SO4)2 588 + U+4 + 2SO4-2 = U(SO4)2 + log_k 10.5 + delta_h 7.8 kcal + +#U(CO3)4-4 589 + U+4 + 4CO3-2 = U(CO3)4-4 + log_k 32.9 + +#U(CO3)5-6 590 + U+4 + 5CO3-2 = U(CO3)5-6 + log_k 34.0 + delta_h 20.0 kcal + +#UO2+ secondary master species 595 + UO2+2 + e- = UO2+ + log_k 1.49 + delta_h -3.3 kcal + +#UO2OH+ 596 + UO2+2 + H2O = UO2OH+ + H+ + log_k -5.2 + delta_h 11.015 kcal + +#(UO2)2(OH)2+2 597 + 2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+ + log_k -5.62 + delta_h 10.23 kcal + +#(UO2)3(OH)5+ 598 + 3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+ + log_k -15.55 + delta_h 25.075 kcal + +#UO2CO3 603 + UO2+2 + CO3-2 = UO2CO3 + log_k 9.63 + delta_h 1.2 kcal + +#UO2(CO3)2-2 604 + UO2+2 + 2CO3-2 = UO2(CO3)2-2 + log_k 17.0 + delta_h 4.42 kcal + +#UO2(CO3)3-4 605 + UO2+2 + 3CO3-2 = UO2(CO3)3-4 + log_k 21.63 + delta_h -9.13 kcal + +#UO2F+ 607 + UO2+2 + F- = UO2F+ + log_k 5.09 + delta_h 0.41 kcal + +#UO2F2 608 + UO2+2 + 2F- = UO2F2 + log_k 8.62 + delta_h 0.5 kcal + +#UO2F3- 609 + UO2+2 + 3F- = UO2F3- + log_k 10.9 + delta_h 0.56 kcal + +#UO2F4-2 610 + UO2+2 + 4F- = UO2F4-2 + log_k 11.7 + delta_h 0.07 kcal + +#UO2Cl+ 611 + UO2+2 + Cl- = UO2Cl+ + log_k 0.17 + delta_h 1.9 kcal + +#UO2SO4 612 + UO2+2 + SO4-2 = UO2SO4 + log_k 3.15 + delta_h 4.7 kcal + +#UO2(SO4)2-2 613 + UO2+2 + 2SO4-2 = UO2(SO4)2-2 + log_k 4.14 + delta_h 8.4 kcal + +#UO2HPO4 614 + UO2+2 + PO4-3 + H+ = UO2HPO4 + log_k 20.21 + delta_h -2.1 kcal + +#UO2(HPO4)2-2 615 + UO2+2 + 2PO4-3 + 2H+ = UO2(HPO4)2-2 + log_k 43.441 + delta_h -11.8 kcal + +#UO2H2PO4+ 616 + UO2+2 + PO4-3 + 2H+ = UO2H2PO4+ + log_k 22.87 + delta_h -3.7 kcal + +#UO2H2PO4)2 617 + UO2+2 + 2PO4-3 + 4H+ = UO2(H2PO4)2 + log_k 44.38 + delta_h -16.5 kcal + +#UO2H2PO4)3- 618 + UO2+2 + 3PO4-3 + 6H+ = UO2(H2PO4)3- + log_k 66.245 + delta_h -28.6 kcal + +#UBr+3 633 + U+4 + Br- = UBr+3 + log_k 1.5 + +#UI+3 634 + U+4 + I- = UI+3 + log_k 1.3 + +#UNO3+3 635 + U+4 + NO3- = UNO3+3 + log_k 1.47 + +#U(NO3)2+2 636 + U+4 + 2NO3- = U(NO3)2+2 + log_k 2.3 + +#UO2(OH)3- 638 + UO2+2 + 3H2O = UO2(OH)3- + 3H+ + log_k -19.2 + +#UO2(OH)4-2 639 + UO2+2 + 4H2O = UO2(OH)4-2 + 4H+ + log_k -33.0 + +#(UO2)2OH+3 640 + 2UO2+2 + H2O = (UO2)2OH+3 + H+ + log_k -2.7 + +#(UO2)3(OH)4+2 641 + 3UO2+2 + 4H2O = (UO2)3(OH)4+2 + 4H+ + log_k -11.9 + +#(UO2)3(OH)7- 642 + 3UO2+2 + 7H2O = (UO2)3(OH)7- + 7H+ + log_k -31.0 + +#(UO2)4(OH)7+ 643 + 4UO2+2 + 7H2O = (UO2)4(OH)7+ + 7H+ + log_k -21.9 + +#UO2Cl2 644 + UO2+2 + 2Cl- = UO2Cl2 + log_k -1.1 + delta_h 3.6 kcal + +#UO2Br+ 645 + UO2+2 + Br- = UO2Br+ + log_k 0.22 + +#UO2NO3+ 646 + UO2+2 + NO3- = UO2NO3+ + log_k 0.3 + +#UO2H3PO4+2 647 + UO2+2 + PO4-3 + 3H+ = UO2H3PO4+2 + log_k 22.813 + +#(UO2)3(CO3)6-6 648 + 3UO2+2 + 6CO3-2 = (UO2)3(CO3)6-6 + log_k 54.0 + +#UO2PO4- 649 + UO2+2 + PO4-3 = UO2PO4- + log_k 13.69 + +#UO2(CO3)3-5 650 +# UO2+2 + 3CO3-2 + e- = UO2(CO3)3-5 +# log_k 8.920 + UO2+ + 3CO3-2 = UO2(CO3)3-5 + log_k 7.43 + delta_h 3.33 kcal + +PHASES + +H2O(g) + H2O = H2O + log_k 1.51 + delta_h -44.03 kJ +# Stumm and Morgan, from NBS and Robie, Hemmingway, and Fischer (1978) + +Siderite(d)(3) 9 + FeCO3 = Fe+2 + CO3-2 + log_k -10.45 + +Magnesite 10 + MgCO3 = Mg+2 + CO3-2 + log_k -8.029 + delta_h -6.169 kcal + +Dolomite(d) 11 + CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2 + log_k -16.54 + delta_h -11.09 kcal + +Calcite 12 + CaCO3 = Ca+2 + CO3-2 + log_k -8.48 + delta_h -2.297 kcal + -analytical -171.9065 -0.077993 2839.319 71.595 0.0 + +Anhydrite 17 + CaSO4 = Ca+2 + SO4-2 + log_k -4.36 + delta_h -1.71 kcal + -analytical 197.52 0.0 -8669.8 -69.835 0.0 + +Gypsum 18 + CaSO4:2H2O = Ca+2 + SO4-2 + 2H2O + log_k -4.58 + delta_h -0.109 kcal + -analytical 68.2401 0.0 -3221.51 -25.0627 0.0 + +Brucite 19 + Mg(OH)2 + 2H+ = Mg+2 + 2H2O + log_k 16.84 + delta_h -27.1 kcal + +Chrysotile 20 + Mg3Si2O5(OH)4 + 6H+ = 3Mg+2 + 2H4SiO4 + H2O + log_k 32.2 + delta_h -46.8 kcal + -analytical 13.248 0.0 10217.1 -6.1894 0.0 + +Aragonite 21 + CaCO3 = Ca+2 + CO3-2 + log_k -8.336 + delta_h -2.589 kcal + -analytical -171.9773 -0.077993 2903.293 71.595 0.0 + +Forsterite 27 + Mg2SiO4 + 4H+ = 2Mg+2 + H4SiO4 + log_k 28.306 + delta_h -48.578 kcal + +Diopside 28 + CaMgSi2O6 + 4H+ + 2H2O = Ca+2 + Mg+2 + 2H4SiO4 + log_k 19.894 + delta_h -32.348 kcal + +Clinoenstatite 29 + MgSiO3 + 2H+ + H2O = Mg+2 + H4SiO4 + log_k 11.342 + delta_h -20.049 kcal + +Tremolite 31 + Ca2Mg5Si8O22(OH)2+14H+ +8H2O = 2Ca+2 +5Mg+2 +8H4SiO4 + log_k 56.574 + delta_h -96.853 kcal + +Sepiolite 36 + Mg2Si3O7.5OH:3H2O+0.5H2O+4H+ = 2Mg+2 +3H4SiO4 + log_k 15.76 + delta_h -10.7 kcal + +Talc 37 + Mg3Si4O10(OH)2+4H2O+6H+=3Mg+2 +4H4SiO4 + log_k 21.399 + delta_h -46.352 kcal + +Hydromagnesite 38 + Mg5(CO3)4(OH)2:4H2O + 2H+ = 5Mg+2 + 4CO3-2 + 6H2O + log_k -8.762 + delta_h -52.244 kcal + +Adularia 39 + KAlSi3O8 + 8H2O = K+ + Al(OH)4- + 3H4SiO4 + log_k -20.573 + delta_h 30.82 kcal + +Albite 40 + NaAlSi3O8 + 8H2O = Na+ + Al(OH)4- + 3H4SiO4 + log_k -18.002 + delta_h 25.896 kcal + +Anorthite 41 + CaAl2Si2O8 + 8H2O = Ca+2 + 2Al(OH)4- + 2H4SiO4 + log_k -19.714 + delta_h 11.58 kcal + +Analcime 42 + NaAlSi2O6:H2O + 5H2O = Na+ + Al(OH)4- + 2H4SiO4 + log_k -12.701 + delta_h 18.206 kcal + +Kmica 43 + KAl3Si3O10(OH)2+10H+=K+ +3Al+3 +3H4SiO4 + log_k 12.703 + delta_h -59.376 kcal + +Phlogopite 44 + KMg3AlSi3O10(OH)2 + 10H+ = K+ + 3Mg+2 + Al+3 + 3H4SiO4 + log_k 43.3 + delta_h -42.30 kcal + +Illite 45 + K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ +0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+ + log_k -40.267 + delta_h 54.684 kcal + +Kaolinite 46 + Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O + log_k 7.435 + delta_h -35.3 kcal + +Halloysite 47 + Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O + log_k 12.498 + delta_h -39.920 kcal + +Beidellite 48 + (NaKMg0.5)0.11Al2.33Si3.67O10(OH)2 + 12H2O = 0.11Na+ + 0.11K+ + 0.055Mg+2 + 2.33Al(OH)4- + 3.67H4SiO4 + 2H+ + log_k -45.272 + delta_h 60.355 kcal + +Chlorite14A 49 + Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O + log_k 68.38 + delta_h -151.494 kcal + +Alunite 50 + KAl3(SO4)2(OH)6 + 6H+ = K+ + 3Al+3 + 2SO4-2 + 6H2O + log_k -1.4 + delta_h -50.25 kcal + +Gibbsite 51 + Al(OH)3 + 3H+ = Al+3 + 3H2O + log_k 8.11 + delta_h -22.8 kcal + +Boehmite 52 + AlOOH + 3H+ = Al+3 + 2H2O + log_k 8.584 + delta_h -28.181 kcal + +Pyrophyllite 53 + Al2Si4O10(OH)2 + 12H2O = 2Al(OH)4- + 4H4SiO4 + 2H+ + log_k -48.314 + +Phillipsite 54 + Na0.5K0.5AlSi3O8:H2O + 7H2O = 0.5Na+ +0.5K+ + Al(OH)4- + 3H4SiO4 + log_k -19.874 + +Nahcolite 58 + NaHCO3 = Na+ + HCO3- + log_k -0.548 + delta_h 3.720 kcal + +Trona 59 + NaHCO3:Na2CO3:2H2O = 2H2O + 3Na+ + CO3-2 + HCO3- + log_k -0.795 + delta_h -18.0 kcal + +Natron 60 + Na2CO3:10H2O = 2Na+ + CO3-2 + 10H2O + log_k -1.311 + delta_h 15.745 kcal + +Thermonatrite 61 + Na2CO3:H2O = 2Na+ + CO3-2 + H2O + log_k 0.125 + delta_h -2.802 kcal + +Fluorite 62 + CaF2 = Ca+2 + 2F- + log_k -10.6 + delta_h 4.69 kcal + -analytical 66.348 0.0 -4298.2 -25.271 0.0 + +Montmorillonite-Ca 63 + Ca0.165Al2.33Si3.67O10(OH)2 + 12H2O = 0.165Ca+2 + 2.33Al(OH)4- + 3.67H4SiO4 + 2H+ + log_k -45.027 + delta_h 58.373 kcal + +Halite 64 + NaCl = Na+ + Cl- + log_k 1.582 + delta_h 0.918 kcal + +Thenardite 65 + Na2SO4 = 2Na+ + SO4-2 + log_k -0.179 + delta_h -0.572 kcal + +Mirabilite 66 + Na2SO4:10H2O = 2Na+ + SO4-2 + 10H2O + log_k -1.114 + delta_h 18.987 kcal + +Mackinawite 67 + FeS + H+ = Fe+2 + HS- + log_k -4.648 + +Siderite 94 + FeCO3 = Fe+2 + CO3-2 + log_k -10.89 + delta_h -2.48 kcal + +Hydroxyapatite 95 + Ca5(PO4)3OH + 4H+ = 5Ca+2 + 3HPO4-2 + H2O + log_k -3.421 + delta_h -36.155 kcal + +Fluorapatite 96 + Ca5(PO4)3F + 3H+ = 5Ca+2 + 3HPO4-2 + F- + log_k -17.6 + delta_h -20.070 kcal + +Chalcedony 97 + SiO2 + 2H2O = H4SiO4 + log_k -3.55 + delta_h 4.72 kcal + -analytical -0.09 0.0 -1032.0 0.0 0.0 + +Magadiite 98 + NaSi7O13(OH)3:3H2O + H+ + 9H2O = Na+ + 7H4SiO4 + log_k -14.3 + +Cristobalite 99 + SiO2 + 2H2O = H4SiO4 + log_k -3.587 + delta_h 5.5 kcal + +Silicagel 100 + SiO2 + 2H2O = H4SiO4 + log_k -3.018 + delta_h 4.440 kcal + +Quartz 101 + SiO2 + 2H2O = H4SiO4 + log_k -3.98 + delta_h 5.99 kcal + -analytical 0.41 0.0 -1309.0 0.0 0.0 + +Vivianite 106 + Fe3(PO4)2:8H2O = 3Fe+2 + 2PO4-3 + 8H2O + log_k -36.0 + +Magnetite 107 + Fe3O4 + 8H+ = 2Fe+3 + Fe+2 + 4H2O + log_k 3.737 + delta_h -50.460 kcal + +Hematite 108 + Fe2O3 + 6H+ = 2Fe+3 + 3H2O + log_k -4.008 + delta_h -30.845 kcal + +Maghemite 109 + Fe2O3 + 6H+ = 2Fe+3 + 3H2O + log_k 6.386 + +Goethite 110 + FeOOH + 3H+ = Fe+3 + 2H2O + log_k -1.0 + delta_h -14.48 kcal + +Greenalite 111 + Fe3Si2O5(OH)4 + 6H+ = 3Fe+2 + 2 H4SiO4 + H2O + log_k 20.810 + +Fe(OH)3(a) 112 + Fe(OH)3 + 3H+ = Fe+3 + 3H2O + log_k 4.891 + +Annite 113 + KFe3AlSi3O10(OH)2 + 10H2O = K+ + 3Fe+2 + Al(OH)4- + 3H4SiO4 + 6OH- + log_k -85.645 + delta_h 62.480 kcal + +Pyrite 114 + FeS2 + 2H+ + 2e- = Fe+2 + 2HS- + log_k -18.479 + delta_h 11.3 kcal + +Montmorillonite-BelleFourche 115 + (HNaK)0.09Mg0.29Fe0.24Al1.57Si3.93O10(OH)2 + 10H2O = 0.09H+ + 0.09Na+ + 0.09K+ + 0.29Mg+2 + 0.24Fe+3 + 1.57Al(OH)4- + 3.93H4SiO4 + log_k -34.913 + +Montmorillonite-Aberdeen 116 + (HNaK)0.14Mg0.45Fe0.33Al1.47Si3.82O10(OH)2 + 9.16H2O + 0.84H+ = 0.14H+ + 0.14Na+ + 0.14K+ + 0.45Mg+2 + 0.33Fe+3 + 1.47Al(OH)4- + 3.82H4SiO4 + log_k -29.688 + +Huntite 117 + CaMg3(CO3)4 = 3Mg+2 + Ca+2 + 4CO3-2 + log_k -29.968 + delta_h -25.760 kcal + +Greigite 118 + Fe3S4 + 4H+ = 2Fe+3 + Fe+2 + 4HS- + log_k -45.035 + +FeS(ppt) 119 + FeS + H+ = Fe+2 + HS- + log_k -3.915 + +Chlorite7A 125 + Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 +3H4SiO4 + 6H2O + log_k 71.752 + delta_h -155.261 kcal + +Laumontite 128 + CaAl2Si4O12:4H2O + 8H2O = Ca+2 + 2Al(OH)4- + 4H4SiO4 + log_k -30.960 + delta_h 39.610 kcal + +Jarosite(ss) 133 + (K0.77Na0.03H0.2)Fe3(SO4)2(OH)6 + 5.8H+ = 0.77K+ + 0.03Na+ + 3Fe+3 + 2SO4-2 + 6H2O + log_k -9.83 # WATEQ4F, Alpers and others, 1989 + + +Mn2(SO4)3 134 + Mn2(SO4)3 = 2Mn+3 + 3SO4-2 + log_k -5.711 + delta_h -39.060 kcal + +Al(OH)3(a) 140 + Al(OH)3 + 3H+ = Al+3 + 3H2O + log_k 10.8 + delta_h -26.5 kcal + +Prehnite 141 + Ca2Al2Si3O10(OH)2 + 8H2O + 2H+ = 2Ca+2 + 2Al(OH)4- + 3H4SiO4 + log_k -11.695 + delta_h 10.390 kcal + +Strontianite 142 + SrCO3 = Sr+2 + CO3-2 + log_k -9.271 + delta_h -0.4 kcal + -analytical 155.0305 0.0 -7239.594 -56.58638 0.0 + +Celestite 143 + SrSO4 = Sr+2 + SO4-2 + log_k -6.63 + delta_h -1.037 kcal + -analytical -14805.9622 -2.4660924 756968.533 5436.3588 -40553604. + +Barite 144 + BaSO4 = Ba+2 + SO4-2 + log_k -9.97 + delta_h 6.35 kcal + -analytical 136.035 0.0 -7680.41 -48.595 0.0 + +Witherite 145 + BaCO3 = Ba+2 + CO3-2 + log_k -8.562 + delta_h 0.703 kcal + -analytical 607.642 0.121098 -20011.25 -236.4948 0.0 + +Strengite 146 + FePO4:2H2O = Fe+3 + PO4-3 + 2H2O + log_k -26.4 + delta_h -2.030 kcal + +Leonhardite 147 + Ca2Al4Si8O24:7H2O + 17H2O = 2Ca+2 + 4Al(OH)4- + 8H4SiO4 + log_k -69.756 + delta_h 90.070 kcal + +Nesquehonite 149 + MgCO3:3H2O = Mg+2 + CO3-2 + 3H2O + log_k -5.621 + delta_h -5.789 kcal + +Artinite 150 + MgCO3:Mg(OH)2:3H2O + 2H+ = 2Mg+2 + CO3-2 + 5H2O + log_k 9.6 + delta_h -28.742 kcal + +Sepiolite(d) 153 + Mg2Si3O7.5OH:3H2O+0.5H2O+4H+=2Mg+2 +3H4SiO4 + log_k 18.66 + +Diaspore 154 + AlOOH + 3H+ = Al+3 + 2H2O + log_k 6.879 + delta_h -24.681 kcal + +Wairakite 155 + CaAl2Si4O12:2H2O + 10H2O = Ca+2 + 2Al(OH)4- + 4H4SiO4 + log_k -26.708 + delta_h 26.140 kcal + +Fe(OH)2.7Cl.3 181 + Fe(OH)2.7Cl0.3 + 2.7H+ = Fe+3 + 2.7H2O + 0.3 Cl- + log_k -3.040 + +MnSO4 182 + MnSO4 = Mn+2 + SO4-2 + log_k 2.669 + delta_h -15.480 kcal + +Pyrolusite 183 + MnO2 + 4H+ + 2e- = Mn+2 + 2H2O + log_k 41.38 + delta_h -65.11 kcal + +Birnessite 184 + MnO2 + 4H+ + 2e- = Mn+2 + 2H2O + log_k 43.601 + +Nsutite 185 + MnO2 + 4H+ + 2e- = Mn+2 + 2H2O + log_k 42.564 + +Bixbyite 186 + Mn2O3 + 6H+ = 2Mn+3 + 3H2O + log_k -0.611 + delta_h -15.245 kcal + +Hausmannite 187 + Mn3O4 + 8H+ + 2e- = 3Mn+2 + 4H2O + log_k 61.03 + delta_h -100.64 kcal + +Pyrochroite 188 + Mn(OH)2 + 2H+ = Mn+2 + 2H2O + log_k 15.2 + +Manganite 189 + MnOOH + 3H+ + e- = Mn+2 + 2H2O + log_k 25.340 + +Rhodochrosite(d) 190 + MnCO3 = Mn+2 + CO3-2 + log_k -10.390 + +MnCl2:4H2O 191 + MnCl2:4H2O = Mn+2 + 2Cl- + 4H2O + log_k 2.710 + delta_h 17.380 kcal + +MnS(Green) 192 + MnS + H+ = Mn+2 + HS- + log_k 3.8 + delta_h -5.790 kcal + +Mn3(PO4)2 193 + Mn3(PO4)2 = 3Mn+2 + 2PO4-3 + log_k -23.827 + delta_h 2.120 kcal + +MnHPO4 194 + MnHPO4 = Mn+2 + HPO4-2 + log_k -12.947 + +Jarosite-Na 204 + NaFe3(SO4)2(OH)6 + 6H+ = Na+ + 3Fe+3 + 2SO4-2 + 6H2O + log_k -5.280 + delta_h -36.180 kcal + +Jarosite-K 205 + KFe3(SO4)2(OH)6 + 6H+ = K+ + 3Fe+3 + 2SO4-2 + 6H2O + log_k -9.21 + delta_h -31.28 kcal + +CuMetal 223 + Cu = Cu+ + e- + log_k -8.760 + delta_h 17.130 kcal + +Nantokite 224 + CuCl = Cu+ + Cl- + log_k -6.760 + delta_h 9.980 kcal + +CuF 225 + CuF = Cu+ + F- + log_k 7.080 + delta_h -12.370 kcal + +Cuprite 226 + Cu2O + 2H+ = 2Cu+ + H2O + log_k -1.550 + delta_h 6.245 kcal + +Chalcocite 227 + Cu2S + H+ = 2Cu+ + HS- + log_k -34.619 + delta_h 49.350 kcal + +Cu2SO4 228 + Cu2SO4 = 2Cu+ + SO4-2 + log_k -1.950 + delta_h -4.560 kcal + +CuprousFerrite 229 + CuFeO2 + 4H+ = Cu+ + Fe+3 + 2H2O + log_k -8.920 + delta_h -3.8 kcal + +Melanothallite 230 + CuCl2 = Cu+2 + 2Cl- + log_k 3.730 + delta_h -12.320 kcal + +CuCO3 231 + CuCO3 = Cu+2 + CO3-2 + log_k -9.630 + +CuF2 232 + CuF2 = Cu+2 + 2F- + log_k -0.620 + delta_h -13.320 kcal + +CuF2:2H2O 233 + CuF2:2H2O = Cu+2 + 2F- + 2H2O + log_k -4.550 + delta_h -3.650 kcal + +Cu(OH)2 234 + Cu(OH)2 + 2H+ = Cu+2 + 2H2O + log_k 8.640 + delta_h -15.250 kcal + +Malachite 235 + Cu2(OH)2CO3 + 3H+ = 2Cu+2 + 2H2O + HCO3- + log_k 5.150 + delta_h -19.760 kcal + +Azurite 236 + Cu3(OH)2(CO3)2 + 4H+ = 3Cu+2 + 2H2O + 2HCO3- + log_k 3.750 + delta_h -30.870 kcal + +Atacamite 237 + Cu2(OH)3Cl + 3H+ = 2Cu+2 + 3H2O + Cl- + log_k 7.340 + delta_h -18.690 kcal + +Cu2(OH)3NO3 238 + Cu2(OH)3NO3 + 3H+ = 2Cu+2 + 3H2O + NO3- + log_k 9.240 + delta_h -17.350 kcal + +Antlerite 239 + Cu3(OH)4SO4 + 4H+ = 3Cu+2 + 4H2O + SO4-2 + log_k 8.290 + +Brochantite 240 + Cu4(OH)6SO4 + 6H+ = 4Cu+2 + 6H2O + SO4-2 + log_k 15.340 + +Langite 241 + Cu4(OH)6SO4:H2O + 6H+ = 4Cu+2 + 7H2O + SO4-2 + log_k 16.790 + delta_h -39.610 kcal + +Tenorite 242 + CuO + 2H+ = Cu+2 + H2O + log_k 7.620 + delta_h -15.240 kcal + +CuOCuSO4 243 + CuO:CuSO4 + 2H+ = 2Cu+2 + H2O + SO4-2 + log_k 11.530 + delta_h -35.575 kcal + +Cu3(PO4)2 244 + Cu3(PO4)2 = 3Cu+2 + 2PO4-3 + log_k -36.850 + +Cu3(PO4)2:3H2O 245 + Cu3(PO4)2:3H2O = 3Cu+2 + 2PO4-3 + 3H2O + log_k -35.120 + +Covellite 246 + CuS + H+ = Cu+2 + HS- + log_k -22.270 + delta_h 24.010 kcal + +CuSO4 247 + CuSO4 = Cu+2 + SO4-2 + log_k 3.010 + delta_h -18.140 kcal + +Chalcanthite 248 + CuSO4:5H2O = Cu+2 + SO4-2 + 5H2O + log_k -2.640 + delta_h 1.440 kcal + +CupricFerrite 249 + CuFe2O4 + 8H+ = Cu+2 + 2Fe+3 + 4H2O + log_k 5.880 + delta_h -38.690 kcal + +Chalcopyrite 250 + CuFeS2 + 2H+ = Cu+2 + Fe+2 + 2HS- + log_k -35.270 + delta_h 35.480 kcal + +ZnMetal 265 + Zn = Zn+2 + 2e- + log_k 25.757 + delta_h -36.780 kcal + +Zn(BO2)2 266 + Zn(BO2)2 + 2H2O + 2H+ = Zn+2 + 2H3BO3 + log_k 8.290 + +ZnCl2 267 + ZnCl2 = Zn+2 + 2Cl- + log_k 7.030 + delta_h -17.480 kcal + +Smithsonite 268 + ZnCO3 = Zn+2 + CO3-2 + log_k -10.0 + delta_h -4.36 kcal + +ZnCO3:H2O 269 + ZnCO3:H2O = Zn+2 + CO3-2 + H2O + log_k -10.260 + +ZnF2 270 + ZnF2 = Zn+2 + 2F- + log_k -1.520 + delta_h -13.080 kcal + +Zn(OH)2-a 271 + Zn(OH)2 + 2H+ = Zn+2 + 2H2O + log_k 12.450 + +Zn(OH)2-c 272 + Zn(OH)2 + 2H+ = Zn+2 + 2H2O + log_k 12.2 + +Zn(OH)2-b 273 + Zn(OH)2 + 2H+ = Zn+2 + 2H2O + log_k 11.750 + +Zn(OH)2-g 274 + Zn(OH)2 + 2H+ = Zn+2 + 2H2O + log_k 11.710 + +Zn(OH)2-e 275 + Zn(OH)2 + 2H+ = Zn+2 + 2H2O + log_k 11.5 + +Zn2(OH)3Cl 276 + Zn2(OH)3Cl + 3H+= 2Zn+2 + 3H2O + Cl- + log_k 15.2 + +Zn5(OH)8Cl2 277 + Zn5(OH)8Cl2 + 8H+ = 5Zn+2 + 8H2O + 2Cl- + log_k 38.5 + +Zn2(OH)2SO4 278 + Zn2(OH)2SO4 + 2H+ = 2Zn+2 + 2H2O + SO4-2 + log_k 7.5 + +Zn4(OH)6SO4 279 + Zn4(OH)6SO4 + 6H+ = 4Zn+2 + 6H2O + SO4-2 + log_k 28.4 + +Zn(NO3)2:6H2O 280 + Zn(NO3)2:6H2O = Zn+2 + 2NO3- + 6H2O + log_k 3.440 + delta_h 5.510 kcal + +ZnO(a) 281 + ZnO + 2H+ = Zn+2 + H2O + log_k 11.310 + +Zincite(c) 282 + ZnO + 2H+ = Zn+2 + H2O + log_k 11.140 + delta_h -21.860 kcal + +Zn3O(SO4)2 283 + ZnO:2ZnSO4 + 2H+ = 3Zn+2 + 2SO4-2 + H2O + log_k 19.020 + delta_h -62.0 kcal + +Zn3(PO4)2:4w 284 + Zn3(PO4)2:4H2O = 3Zn+2 + 2PO4-3 + 4H2O + log_k -32.040 + +ZnS(a) 285 + ZnS + H+ = Zn+2 + HS- + log_k -9.052 + delta_h 3.670 kcal + +Sphalerite 286 + ZnS + H+ = Zn+2 + HS- + log_k -11.618 + delta_h 8.25 kcal + +Wurtzite 287 + ZnS + H+ = Zn+2 + HS- + log_k -9.682 + delta_h 5.060 kcal + +ZnSiO3 288 + ZnSiO3 + 2H+ + H2O = Zn+2 + H4SiO4 + log_k 2.930 + delta_h -18.270 kcal + +Willemite 289 + Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4 + log_k 15.33 + delta_h -33.37 kcal + +Zincosite 290 + ZnSO4 = Zn+2 + SO4-2 + log_k 3.010 + delta_h -19.2 kcal + +ZnSO4:H2O 291 + ZnSO4:H2O = Zn+2 + SO4-2 + H2O + log_k -0.570 + delta_h -10.640 kcal + +Bianchite 292 + ZnSO4:6H2O = Zn+2 + SO4-2 + 6H2O + log_k -1.765 + delta_h -0.160 kcal + +Goslarite 293 + ZnSO4:7H2O = Zn+2 + SO4-2 + 7H2O + log_k -1.960 + delta_h 3.3 kcal + +CdMetal 312 + Cd = Cd+2 + 2e- + log_k 13.490 + delta_h -18.0 kcal + +Cd(gamma) 313 + Cd = Cd+2 + 2e- + log_k 13.590 + delta_h -18.140 kcal + +Cd(BO2)2 314 + Cd(BO2)2 + 2H2O + 2H+ = Cd+2 + 2H3BO3 + log_k 9.840 + +Otavite 315 + CdCO3 = Cd+2 + CO3-2 + log_k -12.1 + delta_h -0.019 kcal + +CdCl2 316 + CdCl2 = Cd+2 + 2Cl- + log_k -0.68 + delta_h -4.47 kcal + +CdCl2:H2O 317 + CdCl2:H2O = Cd+2 + 2Cl- + H2O + log_k -1.71 + delta_h -1.82 kcal + +CdCl2:2.5H2O 318 + CdCl2:2.5H2O = Cd+2 + 2Cl- + 2.5H2O + log_k -1.940 + delta_h 1.710 kcal + +CdF2 319 + CdF2 = Cd+2 + 2F- + log_k -2.980 + delta_h -9.720 kcal + +Cd(OH)2(a) 320 + Cd(OH)2 + 2H+ = Cd+2 + 2H2O + log_k 13.730 + delta_h -20.770 kcal + +Cd(OH)2 321 + Cd(OH)2 + 2H+ = Cd+2 + 2H2O + log_k 13.65 + +CdOHCl 322 + CdOHCl + H+ = Cd+2 + H2O + Cl- + log_k 3.520 + delta_h -7.407 kcal + +Cd3(OH)4SO4 323 + Cd3(OH)4SO4 + 4H+ = 3Cd+2 + 4H2O + SO4-2 + log_k 22.560 + +Cd3(OH)2(SO4)2 324 + Cd3(OH)2(SO4)2 + 2H+ = 3Cd+2 + 2H2O + 2SO4-2 + log_k 6.710 + +Cd4(OH)6SO4 325 + Cd4(OH)6SO4 + 6H+ = 4Cd+2 + 6H2O + SO4-2 + log_k 28.4 + +Monteponite 326 + CdO + 2H+ = Cd+2 + H2O + log_k 13.770 + delta_h -24.760 kcal + +Cd3(PO4)2 327 + Cd3(PO4)2 = 3Cd+2 + 2PO4-3 + log_k -32.6 + +CdSiO3 328 + CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4 + log_k 9.06 + delta_h -16.63 kcal + +CdSO4 329 + CdSO4 = Cd+2 + SO4-2 + log_k -0.1 + delta_h -14.74 kcal + +CdSO4:H2O 330 + CdSO4:H2O = Cd+2 + SO4-2 + H2O + log_k -1.657 + delta_h -7.520 kcal + +CdSO4:2.7H2O 331 + CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67H2O + log_k -1.873 + delta_h -4.3 kcal + +Greenockite 332 + CdS + H+ = Cd+2 + HS- + log_k -15.930 + delta_h 16.360 kcal + +JarositeH 337 + (H3O)Fe3(SO4)2(OH)6 + 5H+ = 3Fe+3 + 2SO4-2 + 7H2O + log_k -5.390 + delta_h -55.150 kcal + +AlumK 338 + KAl(SO4)2:12H2O = K+ + Al+3 + 2SO4-2 + 12H2O + log_k -5.170 + delta_h 7.220 kcal + +Melanterite 339 + FeSO4:7H2O = Fe+2 + SO4-2 + 7H2O + log_k -2.209 + delta_h 4.91 kcal + -analytical 1.447 -0.004153 0.0 0.0 -214949.0 + +Epsomite 340 + MgSO4:7H2O = Mg+2 + SO4-2 + 7H2O + log_k -2.140 + delta_h 2.820 kcal + +PbMetal 360 + Pb = Pb+2 + 2e- + log_k 4.270 + delta_h 0.4 kcal + +Pb(BO2)2 361 + Pb(BO2)2 + 2H2O + 2H+ = Pb+2 + 2H3BO3 + log_k 7.610 + delta_h -5.8 kcal + +Cotunnite 362 + PbCl2 = Pb+2 + 2Cl- + log_k -4.770 + delta_h 5.6 kcal + +Matlockite 363 + PbClF = Pb+2 + Cl- + F- + log_k -9.430 + delta_h 7.950 kcal + +Phosgenite 364 + PbCl2:PbCO3 = 2Pb+2 + 2Cl- + CO3-2 + log_k -19.810 + +Cerrusite 365 + PbCO3 = Pb+2 + CO3-2 + log_k -13.13 + delta_h 4.86 kcal + +PbF2 366 + PbF2 = Pb+2 + 2F- + log_k -7.440 + delta_h -0.7 kcal + +Massicot 367 + PbO + 2H+ = Pb+2 + H2O + log_k 12.910 + delta_h -16.780 kcal + +Litharge 368 + PbO + 2H+ = Pb+2 + H2O + log_k 12.720 + delta_h -16.380 kcal + +PbO:0.3H2O 369 + PbO:0.33H2O + 2H+ = Pb+2 + 1.33H2O + log_k 12.980 + +Pb2OCO3 370 + PbO:PbCO3 + 2H+ = 2Pb+2 + CO3-2 + H2O + log_k -0.5 + delta_h -11.460 kcal + +Larnakite 371 + PbO:PbSO4 + 2H+ = 2Pb+2 + SO4-2 + H2O + log_k -0.280 + delta_h -6.440 kcal + +Pb3O2SO4 372 + PbSO4:2PbO + 4H+ = 3Pb+2 + SO4-2 + 2H2O + log_k 10.4 + delta_h -20.750 kcal + +Pb4O3SO4 373 + PbSO4:3PbO + 6H+ = 4Pb+2 + SO4-2 + 3H2O + log_k 22.1 + delta_h -35.070 kcal + +PbHPO4 374 + PbHPO4 = Pb+2 + HPO4-2 + log_k -11.460 + delta_h 7.040 kcal + +Pb3(PO4)2 375 + Pb3(PO4)2 + 2H+ = 3Pb+2 + 2HPO4-2 + log_k -19.670 + delta_h -1.670 kcal + +Clpyromorphite 376 + Pb5(PO4)3Cl = 5Pb+2 + 3PO4-3 + Cl- + log_k -84.430 + +Hxypyromorphite 377 + Pb5(PO4)3OH + H+ = 5Pb+2 + 3PO4-3 + H2O + log_k -62.790 + +Pb3O2CO3 378 + PbCO3:2PbO + 4H+ = 3Pb+2 + CO3-2 + 2H2O + log_k 11.020 + delta_h -26.430 kcal + +Plumbogummite 379 + PbAl3(PO4)2(OH)5:H2O + 5H+ = Pb+2 + 3Al+3 + 2PO4-3 + 6H2O + log_k -32.790 + +Hinsdalite 380 + PbAl3PO4SO4(OH)6 + 6H+ = Pb+2 + 3Al+3 + PO4-3 + SO4-2 + 6H2O + log_k -2.5 + +Tsumebite 381 + Pb2CuPO4(OH)3:3H2O + 3H+ = 2Pb+2 + Cu+2 + PO4-3 + 6H2O + log_k -9.790 + +PbSiO3 382 + PbSiO3 + H2O + 2H+ = Pb+2 + H4SiO4 + log_k 7.320 + delta_h -9.260 kcal + +Pb2SiO4 383 + Pb2SiO4 + 4H+ = 2Pb+2 + H4SiO4 + log_k 19.760 + delta_h -26.0 kcal + +Anglesite 384 + PbSO4 = Pb+2 + SO4-2 + log_k -7.79 + delta_h 2.15 kcal + +Galena 385 + PbS + H+ = Pb+2 + HS- + log_k -12.780 + delta_h 19.4 kcal + +Plattnerite 386 + PbO2 + 4H+ + 2e- = Pb+2 + 2H2O + log_k 49.3 + delta_h -70.730 kcal + +Pb2O3 387 + Pb2O3 + 6H+ + 2e- = 2Pb+2 + 3H2O + log_k 61.040 + +Minium 388 + Pb3O4 + 8H+ + 2e- = 3Pb+2 + 4H2O + log_k 73.690 + delta_h -102.760 kcal + +Pb(OH)2 389 + Pb(OH)2 + 2H+ = Pb+2 + 2H2O + log_k 8.15 + delta_h -13.99 kcal + +Laurionite 390 + PbOHCl + H+ = Pb+2 + Cl- + H2O + log_k 0.623 + +Pb2(OH)3Cl 391 + Pb2(OH)3Cl + 3H+ = 2Pb+2 + 3H2O + Cl- + log_k 8.793 + +Hydrocerrusite 392 + Pb(OH)2:2PbCO3 + 2H+ = 3Pb+2 + 2CO3-2 + 2H2O + log_k -17.460 + +Pb2O(OH)2 393 + PbO:Pb(OH)2 + 4H+ = 2Pb+2 + 3H2O + log_k 26.2 + +Pb4(OH)6SO4 394 + Pb4(OH)6SO4 + 6H+ = 4Pb+2 + SO4-2 + 6H2O + log_k 21.1 + +SiO2(a) 395 + SiO2 + 2H2O = H4SiO4 + log_k -2.71 + delta_h 3.34 kcal + -analytical -0.26 0.0 -731.0 0.0 0.0 + +FCO3Apatite 396 + Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316Ca+2 + 0.36Na+ + 0.144Mg+2 + 4.8PO4-3 + 1.2CO3-2 + 2.48F- + log_k -114.4 + delta_h 39.390 kcal + +BaF2 398 + BaF2 = Ba+2 + 2F- + log_k -5.760 + delta_h 1.0 kcal + +SrF2 399 + SrF2 = Sr+2 + 2F- + log_k -8.540 + delta_h 1.250 kcal + +Dolomite 401 + CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2 + log_k -17.09 + delta_h -9.436 kcal + +Sulfur 402 + S + 2e- = S-2 + log_k -15.026 + delta_h 7.9 kcal + +NiCO3 410 + NiCO3 = Ni+2 + CO3-2 + log_k -6.840 + delta_h -9.940 kcal + +Ni(OH)2 411 + Ni(OH)2 + 2H+ = Ni+2 + 2H2O + log_k 10.8 + delta_h 30.450 kcal + +Ni4(OH)6SO4 412 + Ni4(OH)6SO4 + 6H+ = 4Ni+2 + SO4-2 + 6H2O + log_k 32.0 + +Bunsenite 413 + NiO + 2H+ = Ni+2 + H2O + log_k 12.450 + delta_h -23.920 kcal + +Ni3(PO4)2 414 + Ni3(PO4)2 = 3Ni+2 + 2PO4-3 + log_k -31.3 + +Millerite 415 + NiS + H+ = Ni+2 + HS- + log_k -8.042 + delta_h 2.5 kcal + +Retgersite 416 + NiSO4:6H2O = Ni+2 + SO4-2 + 6H2O + log_k -2.040 + delta_h 1.1 kcal + +Morenosite 417 + NiSO4:7H2O = Ni+2 + SO4-2 + 7H2O + log_k -2.360 + delta_h 2.940 kcal + +Ni2SiO4 418 + Ni2SiO4 + 4H+ = 2Ni+2 + H4SiO4 + log_k 14.540 + delta_h -33.360 kcal + +Fe3(OH)8 419 + Fe3(OH)8 + 8H+ = 2Fe+3 + Fe+2 + 8H2O + log_k 20.222 + +Dioptase 420 + CuSiO3:H2O + 2H+ = Cu+2 + H4SiO4 + log_k 6.5 + delta_h -8.960 kcal + +AgMetal 437 + Ag = Ag+ + e- + log_k -13.510 + delta_h 25.234 kcal + +Bromyrite 438 + AgBr = Ag+ + Br- + log_k -12.270 + delta_h 20.170 kcal + +Cerargyrite 439 + AgCl = Ag+ + Cl- + log_k -9.750 + delta_h 15.652 kcal + +Ag2CO3 440 + Ag2CO3 = 2Ag+ + CO3-2 + log_k -11.070 + delta_h 9.530 kcal + +AgF:4H2O 441 + AgF:4H2O = Ag+ + F- + 4H2O + log_k 0.550 + delta_h 4.270 kcal + +Iodyrite 442 + AgI = Ag+ + I- + log_k -16.070 + delta_h 26.820 kcal + +Ag2O 443 + Ag2O + 2H+ = 2Ag+ + H2O + log_k 12.580 + delta_h -10.430 kcal + +Ag3PO4 444 + Ag3PO4 = 3Ag+ + PO4-3 + log_k -17.550 + +Acanthite 445 + Ag2S + H+ = 2Ag+ + HS- + log_k -36.050 + delta_h 53.3 kcal + +Ag2SO4 446 + Ag2SO4 = 2Ag+ + SO4-2 + log_k -4.920 + delta_h 4.250 kcal + +CuBr 459 + CuBr = Cu+ + Br- + log_k -8.210 + delta_h 13.080 kcal + +CuI 460 + CuI = Cu+ + I- + log_k -11.890 + delta_h 20.140 kcal + +ZnBr2:2H2O 461 + ZnBr2:2H2O = Zn+2 + 2Br- + 2H2O + log_k 5.210 + delta_h -7.510 kcal + +ZnI2 462 + ZnI2 = Zn+2 + 2I- + log_k 7.230 + delta_h -13.440 kcal + +CdBr2:4H2O 463 + CdBr2:4H2O = Cd+2 + 2Br- + 4H2O + log_k -2.420 + delta_h 7.230 kcal + +CdI2 464 + CdI2 = Cd+2 + 2I- + log_k -3.610 + delta_h 4.080 kcal + +PbBr2 465 + PbBr2 = Pb+2 + 2Br- + log_k -5.180 + delta_h 8.1 kcal + +PbBrF 466 + PbBrF = Pb+2 + Br- + F- + log_k -8.490 + +PbI2 467 + PbI2 = Pb+2 + 2I- + log_k -8.070 + delta_h 15.160 kcal + +Jurbanite 471 + AlOHSO4 + H+ = Al+3 + SO4-2 + H2O + log_k -3.230 + +Basaluminite 472 + Al4(OH)10SO4 + 10H+ = 4Al+3 + SO4-2 + 10H2O + log_k 22.7 + +As_native 557 + As + 3H2O = H3AsO3 + 3H+ + 3e- + log_k -12.532 + delta_h 115.131 kJ + +As2O5(cr) 488 + As2O5 + 3H2O = 2H3AsO4 + log_k 8.228 + delta_h -31.619 kJ + +AlAsO4:2H2O 489 + AlAsO4:2H2O = Al+3 + AsO4-3 + 2H2O + log_k -15.837 + +Ca3(AsO4)2:4w 490 + Ca3(AsO4)2:4H2O = 3Ca+2 + 2AsO4-3 + 4H2O + log_k -18.905 + +Cu3(AsO4)2:6w 491 + Cu3(AsO4)2:6H2O = 3Cu+2 + 2AsO4-3 + 6H2O + log_k -35.123 + +Scorodite 492 + FeAsO4:2H2O = Fe+3 + AsO4-3 + 2H2O + log_k -20.249 + +Mn3(AsO4)2:8H2O 493 + Mn3(AsO4)2:8H2O = 3Mn+2 + 2AsO4-3 + 8H2O + log_k -28.707 + +Ni3(AsO4)2:8H2O 494 + Ni3(AsO4)2:8H2O = 3Ni+2 + 2AsO4-3 + 8H2O + log_k -25.511 + +Pb3(AsO4)2 495 + Pb3(AsO4)2 = 3Pb+2 + 2AsO4-3 + log_k -35.403 + +Zn3(AsO4)2:2.5w 496 + Zn3(AsO4)2:2.5H2O = 3Zn+2 + 2AsO4-3 + 2.5H2O + log_k -27.546 + +Arsenolite 497 +# As4O6 + 6H2O = 4H3AsO3 +# log_k -2.801 +# delta_h 14.330 kcal + As2O3 + 3H2O = 2H3AsO3 + log_k -1.38 + delta_h 30.041 kJ + +Claudetite 498 +# As4O6 + 6H2O = 4H3AsO3 +# log_k -3.065 +# delta_h 13.290 kcal + As2O3 + 3H2O = 2H3AsO3 + log_k -1.34 + delta_h 28.443 kJ + +AsI3 499 + AsI3 + 3H2O = H3AsO3 + 3I- + 3H+ + log_k 4.155 + delta_h 1.875 kcal + +Orpiment 500 + As2S3 + 6H2O = 2H3AsO3 + 3HS- + 3H+ +# log_k -60.971 +# delta_h 82.890 kcal + log_k -46.3 + delta_h 263.1 kJ + +As2S3(am) 132 + As2S3 + 6H2O = 2H3AsO3 + 3HS- + 3H+ + log_k -44.9 + delta_h 244.2 kJ + +Realgar 501 + AsS + 3H2O = H3AsO3 + HS- + 2H+ + e- +# log_k -19.747 +# delta_h 30.545 kcal + log_k -19.944 + delta_h 129.2625 kJ + +BlaubleiI 533 + Cu0.9Cu0.2S + H+ = 0.9Cu+2 + 0.2Cu+ + HS- + log_k -24.162 + +BlaubleiII 534 + Cu0.6Cu0.8S + H+ = 0.6Cu+2 + 0.8Cu+ + HS- + log_k -27.279 + +Anilite 535 + Cu0.25Cu1.5S + H+ = 0.25Cu+2 + 1.5Cu+ + HS- + log_k -31.878 + delta_h 43.535 kcal + +Djurleite 536 + Cu0.066Cu1.868S + H+ = 0.066Cu+2 + 1.868Cu+ + HS- + log_k -33.920 + delta_h 47.881 kcal + +Portlandite 539 + Ca(OH)2 + 2H+ = Ca+2 + 2H2O + log_k 22.8 + delta_h -31.0 kcal + +Ba3(AsO4)2 541 + Ba3(AsO4)2 = 3Ba+2 + 2AsO4-3 + log_k -50.110 + delta_h 9.5 kcal + +Se(s) 550 + Se + H+ + 2e- = HSe- + log_k -17.322 + +#SemetalSe4 551 +# Se + 3H2O = SeO3-2 + 6H+ + 4e- +# log_k -59.836 + +FeSe2 552 + FeSe2 + 2H+ + 2e- = Fe+2 + 2HSe- + log_k -18.580 + +SeO2 553 + SeO2 + H2O = SeO3-2 + 2H+ + log_k -8.380 + +CaSeO3 554 + CaSeO3 = Ca+2 + SeO3-2 + log_k -5.6 + +BaSeO3 555 + BaSeO3 = Ba+2 + SeO3-2 + log_k -6.390 + +Fe2(SeO3)3 556 + Fe2(SeO3)3 = 2Fe+3 + 3SeO3-2 + log_k -35.430 + +Rhodochrosite 564 + MnCO3 = Mn+2 + CO3-2 + log_k -11.13 + delta_h -1.43 kcal + +Na4UO2(CO3)3 571 + Na4UO2(CO3)3 = 4Na+ + UO2+2 + 3CO3-2 + log_k -16.290 + +Uraninite(c) 573 + UO2 + 4H+ = U+4 + 2H2O + log_k -4.8 + delta_h -18.610 kcal + +UO2(a) 574 + UO2 + 4H+ = U+4 + 2H2O + log_k 0.1 + +U4O9(c) 575 + U4O9 + 18H+ + 2e- = 4U+4 + 9H2O + log_k -3.384 + delta_h -101.235 kcal + +U3O8(c) 576 + U3O8 + 16H+ + 4e- = 3U+4 + 8H2O + log_k 20.530 + delta_h -116.0 kcal + +Coffinite 577 + USiO4 + 4H+ = U+4 + H4SiO4 + log_k -7.670 + delta_h -11.6 kcal + +UF4(c) 584 + UF4 = U+4 + 4F- + log_k -18.606 + delta_h -18.9 kcal + +UF4:2.5H2O 585 + UF4:2.5H2O = U+4 + 4F- + 2.5H2O + log_k -27.570 + delta_h -0.588 kcal + +U(OH)2SO4 591 + U(OH)2SO4 + 2H+ = U+4 + SO4-2 + 2H2O + log_k -3.2 + +UO2HPO4:4H2O 592 + UO2HPO4:4H2O = UO2+2 + HPO4-2 + 4H2O + log_k -11.850 + +U(HPO4)2:4H2O 593 + U(HPO4)2:4H2O = U+4 + 2PO4-3 + 2H+ + 4H2O + log_k -55.3 + delta_h 3.840 kcal + +Ningyoite 594 + CaU(PO4)2:2H2O = U+4 + Ca+2 + 2PO4-3 + 2H2O + log_k -53.906 + delta_h -2.270 kcal + +UO3(gamma) 599 + UO3 + 2H+ = UO2+2 + H2O + log_k 7.719 + delta_h -19.315 kcal + +Gummite 600 + UO3 + 2H+ = UO2+2 + H2O + log_k 10.403 + delta_h -23.015 kcal + +B-UO2(OH)2 601 + UO2(OH)2 + 2H+ = UO2+2 + 2H2O + log_k 5.544 + delta_h -13.730 kcal + +Schoepite 602 + UO2(OH)2:H2O + 2H+ = UO2+2 + 3H2O + log_k 5.404 + delta_h -12.045 kcal + +Rutherfordine 606 + UO2CO3 = UO2+2 + CO3-2 + log_k -14.450 + delta_h -1.440 kcal + +(UO2)3(PO4)2:4w 619 + (UO2)3(PO4)2:4H2O = 3UO2+2 + 2PO4-3 + 4H2O + log_k -37.4 + delta_h 41.5 kcal + +H-Autunite 620 + H2(UO2)2(PO4)2 = 2H+ + 2UO2+2 + 2PO4-3 + log_k -47.931 + delta_h -3.6 kcal + +Na-Autunite 621 + Na2(UO2)2(PO4)2 = 2Na+ + 2UO2+2 + 2PO4-3 + log_k -47.409 + delta_h -0.460 kcal + +K-Autunite 622 + K2(UO2)2(PO4)2 = 2K+ + 2UO2+2 + 2PO4-3 + log_k -48.244 + delta_h 5.860 kcal + +Uramphite 623 + (NH4)2(UO2)2(PO4)2 = 2NH4+ + 2UO2+2 + 2PO4-3 + log_k -51.749 + delta_h 9.7 kcal + +Saleeite 624 + Mg(UO2)2(PO4)2 = Mg+2 + 2UO2+2 + 2PO4-3 + log_k -43.646 + delta_h -20.180 kcal + +Autunite 625 + Ca(UO2)2(PO4)2 = Ca+2 + 2UO2+2 + 2PO4-3 + log_k -43.927 + delta_h -14.340 kcal + +Sr-Autunite 626 + Sr(UO2)2(PO4)2 = Sr+2 + 2UO2+2 + 2PO4-3 + log_k -44.457 + delta_h -13.050 kcal + +Uranocircite 627 + Ba(UO2)2(PO4)2 = Ba+2 + 2UO2+2 + 2PO4-3 + log_k -44.631 + delta_h -10.1 kcal + +Bassetite 628 + Fe(UO2)2(PO4)2 = Fe+2 + 2UO2+2 + 2PO4-3 + log_k -44.485 + delta_h -19.9 kcal + +Torbernite 629 + Cu(UO2)2(PO4)2 = Cu+2 + 2UO2+2 + 2PO4-3 + log_k -45.279 + delta_h -15.9 kcal + +Przhevalskite 630 + Pb(UO2)2(PO4)2 = Pb+2 + 2UO2+2 + 2PO4-3 + log_k -44.365 + delta_h -11.0 kcal + +Uranophane 632 + Ca(UO2)2(SiO3OH)2 + 6H+ = Ca+2 + 2UO2+2 + 2H4SiO4 + log_k 17.489 + +CO2(g) + CO2 = CO2 + log_k -1.468 + delta_h -4.776 kcal + -analytical 108.3865 0.01985076 -6919.53 -40.45154 669365.0 + +O2(g) + O2 = O2 +# log_k -2.960 +# delta_h -1.844 kcal + # log K from llnl.dat Aug 23, 2005 + log_k -2.8983 + -analytic -7.5001e+000 7.8981e-003 0.0000e+000 0.0000e+000 2.0027e+005 + +H2(g) + H2 = H2 + log_k -3.150 + delta_h -1.759 kcal + +N2(g) + N2 = N2 + log_k -3.260 + delta_h -1.358 kcal + +H2S(g) + H2S = H2S + log_k -0.997 + delta_h -4.570 kcal + +CH4(g) + CH4 = CH4 + log_k -2.860 + delta_h -3.373 kcal + +NH3(g) + NH3 = NH3 + log_k 1.770 + delta_h -8.170 kcal + +EXCHANGE_MASTER_SPECIES + X X- + +EXCHANGE_SPECIES + X- = X- + log_k 0.0 + + Na+ + X- = NaX + log_k 0.0 + + K+ + X- = KX + log_k 0.7 + + Li+ + X- = LiX + log_k -0.08 + + H+ + X- = HX + log_k 1.0 + + NH4+ + X- = NH4X + log_k 0.6 + + Ca+2 + 2X- = CaX2 + log_k 0.8 + + Mg+2 + 2X- = MgX2 + log_k 0.6 + + Sr+2 + 2X- = SrX2 + log_k 0.91 + + Ba+2 + 2X- = BaX2 + log_k 0.91 + + Mn+2 + 2X- = MnX2 + log_k 0.52 + + Fe+2 + 2X- = FeX2 + log_k 0.44 + + Cu+2 + 2X- = CuX2 + log_k 0.6 + + Zn+2 + 2X- = ZnX2 + log_k 0.8 + + Cd+2 + 2X- = CdX2 + log_k 0.8 + + Pb+2 + 2X- = PbX2 + log_k 1.05 + + Al+3 + 3X- = AlX3 + log_k 0.67 + +SURFACE_MASTER_SPECIES + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH +SURFACE_SPECIES +# All surface data from +# Dzombak and Morel, 1990 +# +# +# Acid-base data from table 5.7 +# +# strong binding site--Hfo_s, + + Hfo_sOH = Hfo_sOH + log_k 0.0 + + Hfo_sOH + H+ = Hfo_sOH2+ + log_k 7.29 # = pKa1,int + + Hfo_sOH = Hfo_sO- + H+ + log_k -8.93 # = -pKa2,int + +# weak binding site--Hfo_w + + Hfo_wOH = Hfo_wOH + log_k 0.0 + + Hfo_wOH + H+ = Hfo_wOH2+ + log_k 7.29 # = pKa1,int + + Hfo_wOH = Hfo_wO- + H+ + log_k -8.93 # = -pKa2,int + +############################################### +# CATIONS # +############################################### +# +# Cations from table 10.1 or 10.5 +# +# Calcium + Hfo_sOH + Ca+2 = Hfo_sOHCa+2 + log_k 4.97 + + Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ + log_k -5.85 +# Strontium + Hfo_sOH + Sr+2 = Hfo_sOHSr+2 + log_k 5.01 + + Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ + log_k -6.58 + + Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+ + log_k -17.60 +# Barium + Hfo_sOH + Ba+2 = Hfo_sOHBa+2 + log_k 5.46 + + Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ + log_k -7.2 # table 10.5 +# +# Cations from table 10.2 +# +# Silver + Hfo_sOH + Ag+ = Hfo_sOAg + H+ + log_k -1.72 + + Hfo_wOH + Ag+ = Hfo_wOAg + H+ + log_k -5.3 # table 10.5 +# Nickel + Hfo_sOH + Ni+2 = Hfo_sONi+ + H+ + log_k 0.37 + + Hfo_wOH + Ni+2 = Hfo_wONi+ + H+ + log_k -2.5 # table 10.5 +# Cadmium + Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ + log_k 0.47 + + Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ + log_k -2.91 +# Zinc + Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ + log_k 0.99 + + Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ + log_k -1.99 +# Copper + Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ + log_k 2.89 + + Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ + log_k 0.6 # table 10.5 +# Lead + Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ + log_k 4.65 + + Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ + log_k 0.3 # table 10.5 +# +# Derived constants table 10.5 +# +# Magnesium + Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+ + log_k -4.6 + +# Manganese + Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ + log_k -0.4 # table 10.5 + + Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ + log_k -3.5 # table 10.5 + +# Uranyl + Hfo_sOH + UO2+2 = Hfo_sOUO2+ + H+ + log_k 5.2 # table 10.5 + + Hfo_wOH + UO2+2 = Hfo_wOUO2+ + H+ + log_k 2.8 # table 10.5 + +# Iron +# Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ +# log_k 0.7 # LFER using table 10.5 + +# Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ +# log_k -2.5 # LFER using table 10.5 + + +# Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, subm. + Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ + log_k -0.95 +# Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M + Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ + log_k -2.98 + + Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+ + log_k -11.55 + +############################################### +# ANIONS # +############################################### +# +# Anions from table 10.6 +# +# Phosphate + Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O + log_k 31.29 + + Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O + log_k 25.39 + + Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O + log_k 17.72 +# Arsenate + Hfo_wOH + AsO4-3 + 3H+ = Hfo_wH2AsO4 + H2O + log_k 29.31 + + Hfo_wOH + AsO4-3 + 2H+ = Hfo_wHAsO4- + H2O + log_k 23.51 + + Hfo_wOH + AsO4-3 = Hfo_wOHAsO4-3 + log_k 10.58 +# +# Anions from table 10.7 +# +# Arsenite + Hfo_wOH + H3AsO3 = Hfo_wH2AsO3 + H2O + log_k 5.41 +# Borate + Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O + log_k 0.62 +# +# Anions from table 10.8 +# +# Sulfate + Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O + log_k 7.78 + + Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 + log_k 0.79 +# Selenate + Hfo_wOH + SeO4-2 + H+ = Hfo_wSeO4- + H2O + log_k 7.73 + + Hfo_wOH + SeO4-2 = Hfo_wOHSeO4-2 + log_k 0.80 +# Selenite + Hfo_wOH + SeO3-2 + H+ = Hfo_wSeO3- + H2O + log_k 12.69 + + Hfo_wOH + SeO3-2 = Hfo_wOHSeO3-2 + log_k 5.17 +# +# Derived constants table 10.10 +# + Hfo_wOH + F- + H+ = Hfo_wF + H2O + log_k 8.7 + + Hfo_wOH + F- = Hfo_wOHF- + log_k 1.6 +# +# Carbonate: Van Geen et al., 1994 reoptimized for HFO +# 0.15 g HFO/L has 0.344 mM sites == 2 g of Van Geen's Goethite/L +# +# Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O +# log_k 12.56 +# +# Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O +# log_k 20.62 + +RATES + +########### +#K-feldspar +########### +# +# Sverdrup, H.U., 1990, The kinetics of base cation release due to +# chemical weathering: Lund University Press, Lund, 246 p. +# +# Example of KINETICS data block for K-feldspar rate: +# KINETICS 1 +# K-feldspar +# -m0 2.16 # 10% K-fsp, 0.1 mm cubes +# -m 1.94 +# -parms 1.36e4 0.1 + +K-feldspar + -start + 1 rem specific rate from Sverdrup, 1990, in kmol/m2/s + 2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw) + 3 rem parm(2) = corrects for field rate relative to lab rate + 4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298) + + 10 dif_temp = 1/TK - 1/298 + 20 pk_H = 12.5 + 3134 * dif_temp + 30 pk_w = 15.3 + 1838 * dif_temp + 40 pk_OH = 14.2 + 3134 * dif_temp + 50 pk_CO2 = 14.6 + 1677 * dif_temp + #60 pk_org = 13.9 + 1254 * dif_temp # rate increase with DOC + 70 rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3 + 71 rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6 + #72 rate = rate + 10^-pk_org * TOT("Doc")^0.4 + 80 moles = parm(1) * parm(2) * rate * (1 - SR("K-feldspar")) * time + 81 rem decrease rate on precipitation + 90 if SR("K-feldspar") > 1 then moles = moles * 0.1 + 100 save moles + -end + +########### +#Albite +########### +# +# Sverdrup, H.U., 1990, The kinetics of base cation release due to +# chemical weathering: Lund University Press, Lund, 246 p. +# +# Example of KINETICS data block for Albite rate: +# KINETICS 1 +# Albite +# -m0 0.43 # 2% Albite, 0.1 mm cubes +# -parms 2.72e3 0.1 + +Albite + -start + 1 rem specific rate from Sverdrup, 1990, in kmol/m2/s + 2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw) + 3 rem parm(2) = corrects for field rate relative to lab rate + 4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298) + + 10 dif_temp = 1/TK - 1/298 + 20 pk_H = 12.5 + 3359 * dif_temp + 30 pk_w = 14.8 + 2648 * dif_temp + 40 pk_OH = 13.7 + 3359 * dif_temp + #41 rem ^12.9 in Sverdrup, but larger than for oligoclase... + 50 pk_CO2 = 14.0 + 1677 * dif_temp + #60 pk_org = 12.5 + 1254 * dif_temp # ...rate increase for DOC + 70 rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3 + 71 rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6 + #72 rate = rate + 10^-pk_org * TOT("Doc")^0.4 + 80 moles = parm(1) * parm(2) * rate * (1 - SR("Albite")) * time + 81 rem decrease rate on precipitation + 90 if SR("Albite") > 1 then moles = moles * 0.1 + 100 save moles + -end + +######## +#Calcite +######## +# +# Plummer, L.N., Wigley, T.M.L., and Parkhurst, D.L., 1978, +# American Journal of Science, v. 278, p. 179-216. +# +# Example of KINETICS data block for calcite rate: +# +# KINETICS 1 +# Calcite +# -tol 1e-8 +# -m0 3.e-3 +# -m 3.e-3 +# -parms 5.0 0.6 +Calcite + -start + 1 REM Modified from Plummer and others, 1978 + 2 REM M = current moles of calcite + 3 REM M0 = initial moles of calcite + 4 REM parm(1) = Area/Volume, cm^2/L (or cm^2 per cell) + 5 REM parm(2) = exponent for M/M0 for surface area correction + 10 REM rate = 0 if no calcite and undersaturated + 20 si_cc = SI("Calcite") + 30 if (M <= 0 and si_cc < 0) then goto 300 + 40 k1 = 10^(0.198 - 444.0 / TK ) + 50 k2 = 10^(2.84 - 2177.0 / TK ) + 60 if TC <= 25 then k3 = 10^(-5.86 - 317.0 / TK ) + 70 if TC > 25 then k3 = 10^(-1.1 - 1737.0 / TK ) + 80 REM surface area calculation + 90 t = 1 + 100 if M0 > 0 then t = M/M0 + 110 if t = 0 then t = 1 + 120 area = PARM(1) * (t)^PARM(2) + 130 rf = k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O") + 140 REM 1e-3 converts mmol to mol + 150 rate = area * 1e-3 * rf * (1 - 10^(2/3*si_cc)) + 160 moles = rate * TIME + 170 REM do not dissolve more calcite than present + 180 if (moles > M) then moles = M + 190 if (moles >= 0) then goto 300 + 200 REM do not precipitate more Ca or C(4) than present + 210 temp = TOT("Ca") + 220 mc = TOT("C(4)") + 230 if mc < temp then temp = mc + 240 if -moles > temp then moles = -temp + 300 SAVE moles + -end + +####### +#Pyrite +####### +# +# Williamson, M.A. and Rimstidt, J.D., 1994, +# Geochimica et Cosmochimica Acta, v. 58, p. 5443-5454. +# +# Example of KINETICS data block for pyrite rate: +# KINETICS 1 +# Pyrite +# -tol 1e-8 +# -m0 5.e-4 +# -m 5.e-4 +# -parms 2.0 0.67 .5 -0.11 +Pyrite + -start + 1 rem Williamson and Rimstidt, 1994 + 2 rem parm(1) = log10(A/V, 1/dm) parm(2) = exp for (m/m0) + 3 rem parm(3) = exp for O2 parm(4) = exp for H+ + + 10 if (m <= 0) then goto 200 + 20 if (si("Pyrite") >= 0) then goto 200 + 25 rate = -10.19 + parm(1) + parm(3)*lm("O2") + parm(4)*lm("H+") + parm(2)*log10(m/m0) + 30 moles = 10^rate * time + 40 if (moles > m) then moles = m + 200 save moles + -end + +########## +#Organic_C +########## +# +# Example of KINETICS data block for Organic_C rate: +# KINETICS 1 +# Organic_C +# -tol 1e-8 +# # m in mol/kgw +# -m0 5e-3 +# -m 5e-3 +Organic_C + -start + 1 rem Additive Monod kinetics + 2 rem Electron acceptors: O2, NO3, and SO4 + + 10 if (m <= 0) then goto 200 + 20 mO2 = mol("O2") + 30 mNO3 = tot("N(5)") + 40 mSO4 = tot("S(6)") + 50 rate = 1.57e-9*mO2/(2.94e-4 + mO2) + 1.67e-11*mNO3/(1.55e-4 + mNO3) + 60 rate = rate + 1.e-13*mSO4/(1.e-4 + mSO4) + 70 moles = rate * m * (m/m0) * time + 80 if (moles > m) then moles = m + 200 save moles + -end + +########### +#Pyrolusite +########### +# +# Postma, D. and Appelo, C.A.J., 2000, GCA 64, in press +# +# Example of KINETICS data block for Pyrolusite +# KINETICS 1-12 +# Pyrolusite +# -tol 1.e-7 +# -m0 0.1 +# -m 0.1 +Pyrolusite + -start + 5 if (m <= 0.0) then goto 200 + 7 sr_pl = sr("Pyrolusite") + 9 if abs(1 - sr_pl) < 0.1 then goto 200 + 10 if (sr_pl > 1.0) then goto 100 + #20 rem initially 1 mol Fe+2 = 0.5 mol pyrolusite. k*A/V = 1/time (3 cells) + #22 rem time (3 cells) = 1.432e4. 1/time = 6.98e-5 + 30 Fe_t = tot("Fe(2)") + 32 if Fe_t < 1.e-8 then goto 200 + 40 moles = 6.98e-5 * Fe_t * (m/m0)^0.67 * time * (1 - sr_pl) + 50 if moles > Fe_t / 2 then moles = Fe_t / 2 + 70 if moles > m then moles = m + 90 goto 200 + 100 Mn_t = tot("Mn") + 110 moles = 2e-3 * 6.98e-5 * (1-sr_pl) * time + 120 if moles <= -Mn_t then moles = -Mn_t + 200 save moles + -end +END