# PHREEQC.DAT for calculating pressure dependence of reactions, with
#   molal volumina of aqueous species and of minerals, and
#   critical temperatures and pressures of gases used in Peng-Robinson's EOS.
# Details are given at the end of this file.

SOLUTION_MASTER_SPECIES
#
#element	species	alk	gfw_formula	element_gfw
#
H		H+	-1.0	H		1.008
H(0)		H2	0	H
H(1)		H+	-1.0	0
E		e-	0	0.0		0
O		H2O	0	O		16.0
O(0)		O2	0	O
O(-2)		H2O	0	0
Ca		Ca+2	0	Ca		40.08
Mg		Mg+2	0	Mg		24.312
Na		Na+	0	Na		22.9898
K		K+	0	K		39.102
Fe		Fe+2	0	Fe		55.847
Fe(+2)		Fe+2	0	Fe
Fe(+3)		Fe+3	-2.0	Fe
Mn		Mn+2	0	Mn		54.938
Mn(+2)		Mn+2	0	Mn
Mn(+3)		Mn+3	0	Mn
Al		Al+3	0	Al		26.9815
Ba		Ba+2	0	Ba		137.34
Sr		Sr+2	0	Sr		87.62
Si		H4SiO4	0	SiO2		28.0843
Cl		Cl-	0	Cl		35.453
C		CO3-2	2.0	HCO3		12.0111
C(+4)		CO3-2	2.0	HCO3
C(-4)		CH4	0	CH4
Alkalinity	CO3-2	1.0	Ca0.5(CO3)0.5	50.05
S		SO4-2	0	SO4		32.064
S(6)		SO4-2	0	SO4
S(-2)		HS-	1.0	S
N		NO3-	0	N		14.0067
N(+5)		NO3-	0	N
N(+3)		NO2-	0	N
N(0)		N2	0	N
N(-3)	        NH4+	0	N		14.0067
#Amm		AmmH+	0	AmmH		17.031
B		H3BO3	0	B		10.81
P		PO4-3	2.0	P		30.9738
F		F-	0	F		18.9984
Li		Li+	0	Li		6.939
Br		Br-	0	Br		79.904
Zn		Zn+2	0	Zn		65.37
Cd		Cd+2	0	Cd		112.4
Pb		Pb+2	0	Pb		207.19
Cu		Cu+2	0	Cu		63.546
Cu(+2)		Cu+2	0	Cu
Cu(+1)		Cu+1	0	Cu
# redox-uncoupled gases
Hdg		Hdg	0	Hdg		2.016 # H2 gas
Oxg		Oxg	0	Oxg		32 # O2 gas
Mtg		Mtg	0	Mtg		16.032 # CH4 gas
Sg		H2Sg	1.0	H2Sg		34.08
Ntg		Ntg	0	Ntg		28.0134 # N2 gas



############################################################################################################################ no phreeqc original	
#
#
Citrate	Citrate-3	2.0	189.102	189.102
Acetate	Acetate-	1.0	59.045	59.045
Malate	Malate-2	1.0	134.09	134.09
#
#
############################################################################################################################ no phreeqc original	


SOLUTION_SPECIES
#from minteq.v4.dat
#1#NIST46.2, .4, .8 ...
#1#NIST Critically Selected Stability Constants of Metal Complexes: Version 8.0; https://www.nist.gov/srd/nist46
#2#Stability Constants Database (SC-DATABASE) published by the International Union of Pure
#2#and Applied Chemistry (IUPAC) and Academic Press. SC-DATABASE: SCD2.62, 1996

############################################################################################################################ no phreeqc original	
#
#
Citrate-3 = Citrate-3
	log_k 0
	-dw 0.623e-9 #https://www.aqion.de/site/diffusion-coefficients
Acetate- = Acetate-
	log_k 0
	-dw 1.089e-9 #https://www.aqion.de/site/diffusion-coefficients
Malate-2 = Malate-2
	log_k 0 
	-dw 0.783e-9 #https://www.aqion.de/site/diffusion-coefficients
#
#
############################################################################################################################ no phreeqc original	

############################################################################################################################ no phreeqc original	
#

#---------------------------
#ACETATE (minteq.v4.dat)
#---------------------------

H+ + Acetate- = H(Acetate)
	log_k	4.757
	delta_h	0.41	kJ
	-gamma	0	0
		#                  Id:	3309921
		#        log K source:	NIST46.4                      
		#      Delta H source:	NIST46.4                      
		#T and ionic strength:	 0.00 25.0
Mg+2 + Acetate- = Mg(Acetate)+
	log_k	1.27
	delta_h	0	kJ
	-gamma	0	0
		#                  Id:	4609920
		#        log K source:	NIST46.4                      
		#      Delta H source:	NIST46.2                      
		#T and ionic strength:	 0.00 25.0
Ca+2 + Acetate- = Ca(Acetate)+
	log_k	1.18
	delta_h	4	kJ
	-gamma	0	0
		#                  Id:	1509920
		#        log K source:	NIST46.4                      
		#      Delta H source:	NIST46.4                      
		#T and ionic strength:	 0.00 25.0
Na+ + Acetate- = Na(Acetate)
	log_k	-0.18
	delta_h	12	kJ
	-gamma	0	0
		#                  Id:	5009920
		#        log K source:	NIST46.4                      
		#      Delta H source:	NIST46.4                      
		#T and ionic strength:	 0.00 25.0
K+ + Acetate- = K(Acetate)
	log_k	-0.1955
	delta_h	4.184	kJ
	-gamma	0	0
		#                  Id:	4109921
		#        log K source:	NIST46.4                      
		#      Delta H source:	NIST46.2                      
		#T and ionic strength:	 0.10 25.0
		
#---------------------------
#MALATE (minteq.v4.dat)
#---------------------------

Malate-2 + H+ = H(Malate)-
	log_k	5.097
	delta_h	1.2	kJ
	-gamma	0	0
		#        log K source:	NIST46.8 added 17/09/19                    
		#      Delta H source:	NIST46.8 added 17/09/19                     
		#T and ionic strength:
H(Malate)- + H+ = H2(Malate)
	log_k	3.459
	delta_h	-2.8	kJ
	-gamma	0	0
		#        log K source:	NIST46.8 added 17/09/19                  
		#      Delta H source:	NIST46.8 added 17/09/19                      
		#T and ionic strength:
Ca+2 + Malate-2 = Ca(Malate)
	log_k	2.77
	delta_h	-7.0	kJ
	-gamma	0	0
		#        log K source:	Daniele et al. (1985) added 17/09/19                      
		#      Delta H source:	Daniele et al. (1985) added 17/09/19                      
		#T and ionic strength:
Mg+2 + Malate-2 = Mg(Malate)
	log_k	2.3
	-gamma	0	0
		#        log K source:	Daniele et al. (2008) added 17/09/19                                           
		#T and ionic strength:	
Na+ + Malate-2 = Na(Malate)-
	log_k	0.66
	delta_h	0.0	kJ
	-gamma	0	0
		#        log K source:	Daniele et al. (1985) added 17/09/19                      
		#      Delta H source:	Daniele et al. (1985) added 17/09/19                      
		#T and ionic strength:    
		
#---------------------------
#CITRATES (minteq.v4.dat)
#---------------------------

H+ + Citrate-3 = H(Citrate)-2
	log_k	6.396
	delta_h	3.3472	kJ
	-gamma	0	0
		#                  Id:	3309671
		#        log K source:	NIST46.2                      
		#      Delta H source:	NIST46.2                      
		#T and ionic strength:	          
2H+ + Citrate-3 = H2(Citrate)-
	log_k	11.157
	delta_h	1.297	kJ
	-gamma	0	0
		#                  Id:	3309672
		#        log K source:	NIST46.2                      
		#      Delta H source:	NIST46.2                      
		#T and ionic strength:	          
3H+ + Citrate-3 = H3(Citrate)
	log_k	14.285
	delta_h	-2.7614	kJ
	-gamma	0	0
		#                  Id:	3309673
		#        log K source:	NIST46.2                      
		#      Delta H source:	NIST46.2                      
		#T and ionic strength:	                   
Al+3 + Citrate-3 = Al(Citrate)
	log_k	9.97
	delta_h	0	kJ
	-gamma	0	0
		#                  Id:	309671
		#        log K source:	NIST46.2                      
		#      Delta H source:	NIST46.2                      
		#T and ionic strength:	          
Al+3 + 2Citrate-3 = Al(Citrate)2-3
	log_k	14.8
	delta_h	0	kJ
	-gamma	0	0
		#                  Id:	309672
		#        log K source:	NIST46.2                      
		#      Delta H source:	NIST46.2                      
		#T and ionic strength:	          
Al+3 + Citrate-3 + H+ = AlH(Citrate)+
	log_k	12.85
	delta_h	0	kJ
	-gamma	0	0
		#                  Id:	309673
		#        log K source:	NIST46.2                      
		#      Delta H source:	NIST46.2                      
		#T and ionic strength:	                  
Ca+2 + Citrate-3 = Ca(Citrate)-
	log_k	4.87
	delta_h	-8.368	kJ
	-gamma	0	0
		#                  Id:	1509671
		#        log K source:	NIST46.2                      
		#      Delta H source:	NIST46.2                      
		#T and ionic strength:	          
Ca+2 + Citrate-3 + H+ = CaH(Citrate)
	log_k	9.26
	delta_h	-0.8368	kJ
	-gamma	0	0
		#                  Id:	1509672
		#        log K source:	NIST46.2                      
		#      Delta H source:	NIST46.2                      
		#T and ionic strength:	          
Ca+2 + Citrate-3 + 2H+ = CaH2(Citrate)+
	log_k	12.257
	delta_h	0	kJ
	-gamma	0	0
		#                  Id:	1509673
		#        log K source:	SCD2.62                       
		#      Delta H source:	SCD2.62                       
		#T and ionic strength:	          
Mg+2 + Citrate-3 = Mg(Citrate)-
	log_k	4.89
	delta_h	8.368	kJ
	-gamma	0	0
		#                  Id:	4609671
		#        log K source:	NIST46.2                      
		#      Delta H source:	NIST46.2                      
		#T and ionic strength:	          
Mg+2 + Citrate-3 + H+ = MgH(Citrate)
	log_k	8.91
	delta_h	3.3472	kJ
	-gamma	0	0
		#                  Id:	4609672
		#        log K source:	NIST46.2                      
		#      Delta H source:	NIST46.2                      
		#T and ionic strength:	          
Mg+2 + Citrate-3 + 2H+ = MgH2(Citrate)+
	log_k	12.2
	delta_h	0	kJ
	-gamma	0	0
		#                  Id:	4609673
		#        log K source:	SCD2.62                       
		#      Delta H source:	SCD2.62                       
		#T and ionic strength:	                    
Na+ + Citrate-3 = Na(Citrate)-2
	log_k	1.03
	delta_h	-2.8033	kJ
	-gamma	0	0
		#                  Id:	5009671
		#        log K source:	SCD2.62                       
		#      Delta H source:	SCD2.62                       
		#T and ionic strength:	          
2Na+ + Citrate-3 = Na2(Citrate)-
	log_k	1.5
	delta_h	-5.1045	kJ
	-gamma	0	0
		#                  Id:	5009672
		#        log K source:	SCD2.62                       
		#      Delta H source:	SCD2.62                       
		#T and ionic strength:	          
Na+ + Citrate-3 + H+ = NaH(Citrate)-
	log_k	6.45
	delta_h	-3.5982	kJ
	-gamma	0	0
		#                  Id:	5009673
		#        log K source:	SCD2.62                       
		#      Delta H source:	SCD2.62                       
		#T and ionic strength:	          
K+ + Citrate-3 = K(Citrate)-2
	log_k	1.1
	delta_h	5.4392	kJ
	-gamma	0	0
		#                  Id:	4109671
		#        log K source:	NIST46.2                      
		#      Delta H source:	NIST46.2                      
		#T and ionic strength:

#---------------------------
#
############################################################################################################################ no phreeqc original	


H+ = H+
	-gamma	9.0	0
	-dw	9.31e-9  1000  0.46  1e-10 # The dw parameters are defined in ref. 3.
# Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * TK * 0.89 / (298.15 * viscos)
# Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75)))
e- = e-
H2O = H2O
# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
Ca+2 = Ca+2
	-gamma	5.0	0.1650
	-dw	0.793e-9  97  3.4  24.6
	-Vm  -0.3456  -7.252  6.149  -2.479  1.239  5  1.60  -57.1  -6.12e-3  1 # ref. 1
Mg+2 = Mg+2
	-gamma	5.5	0.20
	-dw	0.705e-9  111  2.4  13.7
	-Vm  -1.410  -8.6  11.13  -2.39  1.332  5.5  1.29  -32.9  -5.86e-3  1 # ref. 1
Na+ = Na+
	-gamma	4.0	 0.075
	-gamma	4.08 0.082 # halite solubility
	-dw	1.33e-9  122  1.52  3.70
	-Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.566 # ref. 1
# for calculating densities (rho) when I > 3...
	# -Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.45
K+ = K+
	-gamma	3.5	0.015
	-dw	1.96e-9  395  2.5  21
	-Vm  3.322  -1.473  6.534  -2.712  9.06e-2  3.5  0  29.7  0  1 # ref. 1
Fe+2 = Fe+2
	-gamma	6.0	0
	-dw	 0.719e-9
	-Vm  -0.3255  -9.687  1.536  -2.379  0.3033  6  -4.21e-2  39.7  0  1 # ref. 1
Mn+2 = Mn+2
	-gamma	6.0	0
	-dw	 0.688e-9
	-Vm  -1.10  -8.03  4.08  -2.45  1.4  6  8.07  0  -1.51e-2  0.118 # ref. 2
Al+3 = Al+3
	-gamma	9.0	0
	-dw	 0.559e-9
	-Vm   -2.28  -17.1  10.9  -2.07  2.87  9  0  0  5.5e-3  1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353.
Ba+2 = Ba+2
	-gamma  5.0  0
	-gamma	4.0  0.153 # Barite solubility
	-dw 0.848e-9  46
	-Vm  2.063  -10.06  1.9534  -2.36  0.4218  5  1.58  -12.03  -8.35e-3  1 # ref. 1
Sr+2 = Sr+2
	-gamma	5.260	0.121
	-dw	 0.794e-9  161
	-Vm  -1.57e-2  -10.15  10.18  -2.36  0.860  5.26  0.859  -27.0  -4.1e-3  1.97 # ref. 1
H4SiO4 = H4SiO4
	-dw	 1.10e-9
	-Vm  10.5  1.7  20  -2.7  0.1291 # supcrt + 2*H2O in a1
Cl- = Cl-
	-gamma	3.5	  0.015
	-gamma	3.63  0.017 # cf. pitzer.dat
	-dw	2.03e-9  194  1.6  6.9
	-Vm  4.465  4.801  4.325  -2.847  1.748  0  -0.331  20.16  0  1 # ref. 1
CO3-2 = CO3-2
	-gamma	5.4	0
	-dw	0.955e-9  0  1.12  2.84
	-Vm  5.95  0  0  -5.67  6.85  0  1.37  106  -0.0343  1 # ref. 1
SO4-2 = SO4-2
	-gamma	5.0	-0.04
	-dw	1.07e-9  34  2.08  13.4
	-Vm  8.0  2.3  -46.04  6.245  3.82  0  0  0  0  1 # ref. 1
NO3- = NO3-
	-gamma	3.0	0
	-dw	1.9e-9  184  1.85  3.85
	-Vm  6.32  6.78  0  -3.06  0.346  0  0.93  0  -0.012  1 # ref. 1
#AmmH+ = AmmH+
#	-gamma	2.5	0
#	-dw	1.98e-9  312  0.95  4.53
#	-Vm  4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1 # ref. 1
H3BO3 = H3BO3
	-dw	1.1e-9
	-Vm 7.0643  8.8547  3.5844  -3.1451 -.2000  # supcrt
PO4-3 = PO4-3
	-gamma	4.0	0
	-dw	 0.612e-9
	-Vm   1.24  -9.07  9.31  -2.4  5.61  0  0  0  -1.41e-2  1 # ref. 2
F- = F-
	-gamma	3.5	0
	-dw	 1.46e-9
	-Vm   0.928  1.36  6.27  -2.84  1.84  0  0  -0.318  0  1 # ref. 2
Li+ = Li+
	-gamma	6.0	0
	-dw	 1.03e-9  80
	-Vm  -0.419  -0.069  13.16  -2.78  0.416  0  0.296  -12.4  -2.74e-3  1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138
Br- = Br-
	-gamma	3.0	0
	-dw	 2.01e-9  258
	-Vm   6.72  2.85  4.21  -3.14  1.38  0  -9.56e-2  7.08  -1.56e-3  1 # ref. 2
Zn+2 = Zn+2
	-gamma	5.0	0
	-dw	 0.715e-9
	-Vm  -1.96  -10.4  14.3  -2.35  1.46  5  -1.43  24  1.67e-2  1.11 # ref. 2
Cd+2 = Cd+2
	-dw	 0.717e-9
	-Vm   1.63  -10.7  1.01  -2.34  1.47  5  0  0  0  1 # ref. 2
Pb+2 = Pb+2
	-dw	 0.945e-9
	-Vm  -.0051  -7.7939  8.8134  -2.4568  1.0788 4.5 # supcrt
Cu+2 = Cu+2
	-gamma	6.0	0
	-dw	 0.733e-9
	-Vm   -1.13  -10.5  7.29  -2.35  1.61  6  9.78e-2  0  3.42e-3  1 # ref. 2
# redox-uncoupled gases
Hdg = Hdg # H2
	-dw	 5.13e-9
	-Vm 6.52  0.78  0.12 # supcrt
Oxg = Oxg # O2
	-dw	 2.35e-9
	-Vm  5.7889  6.3536  3.2528  -3.0417  -0.3943 # supcrt
Mtg = Mtg # CH4
	-dw   1.85e-9
	-Vm   9.01  -1.11  0  -1.85  -1.50 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125
Ntg = Ntg # N2
	-dw	 1.96e-9
	-Vm 7 # Pray et al., 1952, IEC 44. 1146
H2Sg = H2Sg # H2S
	-dw	 2.1e-9
	-Vm  7.81  2.96  -0.46 # supcrt
# aqueous species
H2O = OH- + H+
	-analytic  293.29227  0.1360833  -10576.913  -123.73158  0  -6.996455e-5
	-gamma	3.5	0
	-dw	 5.27e-9  548  0.52  1e-10
	-Vm  -9.66  28.5  80.0 -22.9 1.89 0 1.09 0 0 1 # ref. 1
2 H2O = O2 + 4 H+ + 4 e-
	-log_k	-86.08
	-delta_h 134.79 kcal
	-dw	 2.35e-9
	-Vm  5.7889  6.3536  3.2528  -3.0417  -0.3943 # supcrt
2 H+ + 2 e- = H2
	-log_k	-3.15
	-delta_h -1.759 kcal
	-dw	 5.13e-9
	-Vm 6.52  0.78  0.12 # supcrt
CO3-2 + H+ = HCO3-
	-log_k	10.329
	-delta_h -3.561	kcal
	-analytic	107.8871	0.03252849	-5151.79	-38.92561	563713.9
	-gamma	5.4      0
	-dw	1.18e-9  0  1.43  1e-10
	-Vm  8.472  0  -11.5  0  1.56  0  0  146  3.16e-3  1 # ref. 1
CO3-2 + 2 H+ = CO2 + H2O
	-log_k	16.681
	-delta_h -5.738	kcal
	-analytic	464.1965	0.09344813	-26986.16	-165.75951	2248628.9
	-dw	 1.92e-9
	-Vm   7.29  0.92  2.07  -1.23  -1.60 # ref. 1 + McBride et al. 2015, JCED 60, 171
2CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T
	-log_k -1.8
	-analytical_expression  8.68  -0.0103  -2190
	-Vm   14.58  1.84  4.14  -2.46  -3.20
CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
	-log_k	41.071
	-delta_h -61.039 kcal
	-dw   1.85e-9
	-Vm   9.01  -1.11  0  -1.85  -1.50 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125
SO4-2 + H+ = HSO4-
	-log_k	1.988
	-delta_h 3.85	kcal
	-analytic	-56.889	0.006473	2307.9	19.8858
	-dw	 1.33e-9
	-Vm 8.2 9.2590  2.1108  -3.1618 1.1748  0 -0.3 15 0 1 # ref. 1
HS- = S-2 + H+
	-log_k	-12.918
	-delta_h 12.1	kcal
	-gamma	5.0	0
	-dw	 0.731e-9
SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O
	-log_k	33.65
	-delta_h -60.140 kcal
	-gamma	3.5	0
	-dw	 1.73e-9
	-Vm  5.0119  4.9799  3.4765  -2.9849  1.4410 # supcrt
HS- + H+ = H2S
	-log_k	6.994
	-delta_h -5.30	kcal
	-analytical  -11.17  0.02386  3279.0
	-dw	 2.1e-9
	-Vm  7.81  2.96  -0.46 # supcrt
H2Sg = HSg- + H+
	-log_k	-6.994
	-delta_h 5.30	kcal
	-analytical  11.17  -0.02386  -3279.0
	-dw	 1.73e-9
	-Vm  5.0119  4.9799  3.4765  -2.9849  1.4410 # supcrt
NO3- + 2 H+ + 2 e- = NO2- + H2O
	-log_k	28.570
	-delta_h -43.760 kcal
	-gamma	3.0	0
	-dw	 1.91e-9
	-Vm  5.5864  5.8590  3.4472  -3.0212  1.1847 # supcrt
2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O
	-log_k	207.08
	-delta_h -312.130	kcal
	-dw	 1.96e-9
	-Vm 7 # Pray et al., 1952, IEC 44. 1146
NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
	-log_k	119.077
	-delta_h -187.055	kcal	
	-gamma	2.5	0
	-dw	1.98e-9  312  0.95  4.53
	-Vm  4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1 # ref. 1

NH4+ = NH3 + H+
	-log_k	-9.252
	-delta_h 12.48	kcal
	-analytic  0.6322  -0.001225  -2835.76
	-dw	 2.28e-9
	-Vm   6.69  2.8  3.58  -2.88  1.43 # ref. 2
#NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O
#	-log_k	119.077
#	-delta_h -187.055	kcal
#	-gamma	2.5	0
#	-Vm  4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1 # ref. 1

#AmmH+ + SO4-2 = AmmHSO4-
NH4+ + SO4-2 = NH4SO4-
	-log_k	1.11
	-Vm   14.0  0  -35.2  0  0  0  12.3  0  -0.141  1 # ref. 2
H3BO3 = H2BO3- + H+
	-log_k	-9.24
	-delta_h 3.224	kcal
H3BO3 + F- = BF(OH)3-
	-log_k	-0.4
	-delta_h 1.850	kcal
H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O
	-log_k	7.63
	-delta_h 1.618	kcal
H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O
	-log_k	13.67
	-delta_h -1.614	kcal
H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O
	-log_k	20.28
	-delta_h -1.846	kcal
PO4-3 + H+ = HPO4-2
	-log_k	12.346
	-delta_h -3.530	kcal
	-gamma	5.0	0
	-dw	0.69e-9
	-Vm   3.52  1.09  8.39  -2.82  3.34  0  0  0  0  1 # ref. 2
PO4-3 + 2 H+ = H2PO4-
	-log_k	19.553
	-delta_h -4.520	kcal
	-gamma	5.4	0
	-dw	 0.846e-9
	-Vm   5.58  8.06  12.2  -3.11  1.3  0  0  0  1.62e-2  1 # ref. 2
PO4-3 + 3H+ = H3PO4
	log_k	21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3
	delta_h	-10.1	kJ
	-Vm   7.47  12.4  6.29  -3.29  0 # ref. 2
H+ + F- = HF
	-log_k	3.18
	-delta_h 3.18	kcal
	-analytic	-2.033	0.012645	429.01
	-Vm  3.4753  .7042  5.4732  -2.8081  -.0007 # supcrt
H+ + 2 F- = HF2-
	-log_k	3.76
	-delta_h 4.550	kcal
	-Vm  5.2263  4.9797  3.7928  -2.9849  1.2934 # supcrt
Ca+2 + H2O = CaOH+ + H+
	-log_k	-12.78
Ca+2 + CO3-2 = CaCO3
	-log_k	3.224
	-delta_h 3.545	kcal
	-analytic	-1228.732	-0.299440	35512.75	485.818
	-dw 4.46e-10	# complexes: calc'd with the Pikal formula
	-Vm  -.2430  -8.3748  9.0417  -2.4328  -.0300 # supcrt
Ca+2 + CO3-2 + H+ = CaHCO3+
	-log_k	11.435
	-delta_h -0.871	kcal
	-analytic	1317.0071	0.34546894	-39916.84	-517.70761	563713.9
	-gamma	6.0	0
	-dw 5.06e-10
	-Vm  3.1911  .0104  5.7459  -2.7794  .3084 5.4 # supcrt
Ca+2 + SO4-2 = CaSO4
	-log_k	2.25
	-delta_h 1.325	kcal
	-dw 4.71e-10
	-Vm  2.7910  -.9666  6.1300  -2.7390  -.0010 # supcrt
Ca+2 + HSO4- = CaHSO4+
	-log_k	  1.08
Ca+2 + PO4-3 = CaPO4-
	-log_k	6.459
	-delta_h 3.10	kcal
	-gamma  5.4  0.0 
Ca+2 + HPO4-2 = CaHPO4
	-log_k	2.739
	-delta_h 3.3 kcal
Ca+2 + H2PO4- = CaH2PO4+
	-log_k	1.408
	-delta_h 3.4 kcal
	-gamma  5.4  0.0 
# Ca+2 + F- = CaF+
	# -log_k	0.94
	# -delta_h 4.120	kcal
	# -gamma  5.5  0.0 
	# -Vm  .9846  -5.3773  7.8635  -2.5567  .6911 5.5 # supcrt
Mg+2 + H2O = MgOH+ + H+
	-log_k	-11.44
	-delta_h 15.952 kcal
	-gamma	6.5	0
Mg+2 + CO3-2 = MgCO3
	-log_k	2.98
	-delta_h 2.713	kcal
	-analytic	0.9910	0.00667
	-dw 4.21e-10
	-Vm  -.5837  -9.2067  9.3687  -2.3984  -.0300 # supcrt
Mg+2 + H+ + CO3-2 = MgHCO3+
	-log_k	11.399
	-delta_h -2.771	kcal
	-analytic	48.6721	0.03252849	-2614.335	-18.00263	563713.9
	-gamma	4.0	0
	-dw 4.78e-10
	-Vm  2.7171  -1.1469  6.2008  -2.7316  .5985 4 # supcrt
Mg+2 + SO4-2 = MgSO4
	-log_k	2.37
	-delta_h 4.550	kcal
	-dw 4.45e-10
	-Vm  2.4  -0.97  6.1  -2.74  # est'd
Mg+2 + PO4-3 = MgPO4-
	-log_k	6.589
	-delta_h 3.10	kcal
	-gamma	5.4	0
Mg+2 + HPO4-2 = MgHPO4
	-log_k	2.87
	-delta_h 3.3 kcal
Mg+2 + H2PO4- = MgH2PO4+
	-log_k	1.513
	-delta_h 3.4 kcal
	-gamma	5.4	0
Mg+2 + F- = MgF+
	-log_k	1.82
	-delta_h 3.20	kcal
	-gamma	4.5	0
	-Vm  .6494  -6.1958  8.1852  -2.5229  .9706 4.5 # supcrt
Na+ + OH- = NaOH
	-log_k	-10 # remove this complex
Na+ + CO3-2 = NaCO3-
	-log_k	1.27
	-delta_h 8.91 kcal
	-dw  1.2e-9  0  1e-10  1e-10
	-Vm  3.89  -8.23e-4  20  -9.44  3.02  9.05e-3  3.07  0  0.0233  1 # ref. 1
Na+ + HCO3- = NaHCO3
	-log_k  -0.25
	-delta_h  -1 kcal
	-dw 6.73e-10
	-Vm  0.431 # ref. 1
Na+ + SO4-2 = NaSO4-
	-log_k	0.7
	-delta_h 1.120	kcal
	-gamma	5.4	0
	-dw  1.33e-9  0  0.57  1e-10
	-Vm  1e-5  16.4  -0.0678  -1.05  4.14  0  6.86  0  0.0242  0.53 # ref. 1
Na+ + HPO4-2 = NaHPO4-
	-log_k	0.29
	-gamma	5.4	0
	-Vm    5.2  8.1  13  -3  0.9  0  0  1.62e-2  1 # ref. 2
Na+ + F- = NaF
	-log_k	-0.24
	-Vm  2.7483  -1.0708  6.1709  -2.7347  -.030 # supcrt
K+ + SO4-2 = KSO4-
	-log_k	0.85
	-delta_h 2.250	kcal
	-analytical  3.106  0.0  -673.6
	-gamma	5.4	0
	-dw  1.5e-9  0  1e-10  1e10
	-Vm  6.8  7.06 3.0   -2.07  1.1  0  0  0  0  1 # ref. 1
K+ + HPO4-2 = KHPO4-
	-log_k	0.29
	-gamma	5.4	0
	-Vm   5.4  8.1  19  -3.1  0.7  0  0  0  1.62e-2  1 # ref. 2
Fe+2 + H2O = FeOH+ + H+
	-log_k	-9.5
	-delta_h 13.20	kcal
	-gamma	5.0	0
Fe+2 + 3H2O = Fe(OH)3- + 3H+ 
	-log_k -31.0
	-delta_h 30.3 kcal
	-gamma  5.0 0
Fe+2 + Cl- = FeCl+
	-log_k	0.14
Fe+2 + CO3-2 = FeCO3
	-log_k	4.38
Fe+2 + HCO3- = FeHCO3+
	-log_k	2.0
Fe+2 + SO4-2 = FeSO4
	-log_k	2.25
	-delta_h 3.230	kcal
	-Vm   -13  0  123 # ref. 2
Fe+2 + HSO4- = FeHSO4+
	-log_k	1.08
Fe+2 + 2HS- = Fe(HS)2
	-log_k	8.95
Fe+2 + 3HS- = Fe(HS)3-
	-log_k	10.987
Fe+2 + HPO4-2 = FeHPO4
	-log_k	3.6
Fe+2 + H2PO4- = FeH2PO4+
	-log_k	2.7
	-gamma	5.4	0
Fe+2 + F- = FeF+
	-log_k	1.0
Fe+2 = Fe+3 + e-
	-log_k	-13.02
	-delta_h 9.680	kcal
	-gamma	9.0	0
Fe+3 + H2O = FeOH+2 + H+
	-log_k	-2.19
	-delta_h 10.4	kcal
	-gamma	5.0	0
Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+
	-log_k	-5.67
	-delta_h 17.1	kcal
	-gamma	5.4	0
Fe+3 + 3 H2O = Fe(OH)3 + 3 H+
	-log_k	-12.56
	-delta_h 24.8	kcal
Fe+3 + 4 H2O = Fe(OH)4- + 4 H+
	-log_k	-21.6
	-delta_h 31.9	kcal
	-gamma	5.4	0
Fe+2 + 2H2O = Fe(OH)2 + 2H+ 
	-log_k  -20.57
	-delta_h 28.565 kcal  
2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+
	-log_k	-2.95
	-delta_h 13.5	kcal
3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+
	-log_k	-6.3
	-delta_h 14.3	kcal
Fe+3 + Cl- = FeCl+2
	-log_k	1.48
	-delta_h 5.6	kcal
	-gamma	5.0	0
Fe+3 + 2 Cl- = FeCl2+
	-log_k	2.13
	-gamma	5.0	0
Fe+3 + 3 Cl- = FeCl3
	-log_k	1.13
Fe+3 + SO4-2 = FeSO4+
	-log_k	4.04
	-delta_h 3.91	kcal
	-gamma	5.0	0
Fe+3 + HSO4- = FeHSO4+2
	-log_k	2.48
Fe+3 + 2 SO4-2 = Fe(SO4)2-
	-log_k	5.38
	-delta_h 4.60	kcal
Fe+3 + HPO4-2 = FeHPO4+
	-log_k	5.43
	-delta_h 5.76	kcal
	-gamma	5.0	0
Fe+3 + H2PO4- = FeH2PO4+2
	-log_k	5.43
	-gamma	5.4	0
Fe+3 + F- = FeF+2
	-log_k	6.2
	-delta_h 2.7	kcal
	-gamma	5.0	0
Fe+3 + 2 F- = FeF2+
	-log_k	10.8
	-delta_h 4.8	kcal
	-gamma	5.0	0
Fe+3 + 3 F- = FeF3
	-log_k	14.0
	-delta_h 5.4	kcal
Mn+2 + H2O = MnOH+ + H+
	-log_k	-10.59
	-delta_h 14.40	kcal
	-gamma	5.0	0
Mn+2 + 3H2O = Mn(OH)3- + 3H+ 
	-log_k  -34.8
	-gamma	5.0	0
Mn+2 + Cl- = MnCl+
	-log_k	0.61
	-gamma	5.0	0
	-Vm   7.25  -1.08  -25.8  -2.73  3.99  5  0  0  0  1 # ref. 2
Mn+2 + 2 Cl- = MnCl2
	-log_k	0.25
	-Vm   1e-5  0  144 # ref. 2
Mn+2 + 3 Cl- = MnCl3-
	-log_k	-0.31
	-gamma	5.0	0
	-Vm   11.8  0  0  0  2.4  0  0  0  3.6e-2  1 # ref. 2
Mn+2 + CO3-2 = MnCO3
	-log_k	4.9
Mn+2 + HCO3- = MnHCO3+
	-log_k	1.95
	-gamma	5.0	0
Mn+2 + SO4-2 = MnSO4
	-log_k	2.25
	-delta_h 3.370	kcal
	-Vm  -1.31  -1.83  62.3  -2.7 # ref. 2
Mn+2 + 2 NO3- = Mn(NO3)2
	-log_k	0.6
	-delta_h -0.396	kcal
	-Vm  6.16  0  29.4  0  0.9 # ref. 2
Mn+2 + F- = MnF+
	-log_k	0.84
	-gamma	5.0	0
Mn+2 = Mn+3 + e-
	-log_k	-25.51
	-delta_h 25.80	kcal
	-gamma	9.0	0
Al+3 + H2O = AlOH+2 + H+
	-log_k	-5.0
	-delta_h 11.49	kcal
	-analytic	-38.253	0.0	-656.27	14.327
	-gamma	5.4	0
	-Vm   -1.46  -11.4  10.2  -2.31  1.67  5.4  0  0  0  1  # ref. 2 and Barta and Hepler, 1986, Can. J. Chem. 64, 353.
Al+3 + 2 H2O = Al(OH)2+ + 2 H+
	-log_k	-10.1
	-delta_h 26.90	kcal
	-gamma	5.4	0
	-analytic	88.50	0.0	-9391.6	-27.121
Al+3 + 3 H2O = Al(OH)3 + 3 H+
	-log_k	-16.9
	-delta_h 39.89	kcal
	-analytic	226.374	0.0	-18247.8	-73.597
Al+3 + 4 H2O = Al(OH)4- + 4 H+
	-log_k	-22.7
	-delta_h 42.30	kcal
	-analytic	51.578	0.0	-11168.9	-14.865
	-gamma	4.5	0
	-dw 1.04e-9 # Mackin & Aller, 1983, GCA 47, 959
Al+3 + SO4-2 = AlSO4+
	-log_k	3.5
	-delta_h 2.29 kcal
	-gamma	4.5	0
Al+3 + 2SO4-2 = Al(SO4)2-
	-log_k	5.0
	-delta_h 3.11 kcal
	-gamma	4.5	0
Al+3 + HSO4- = AlHSO4+2
	-log_k	0.46
Al+3 + F- = AlF+2
	-log_k	7.0
	-delta_h 1.060	kcal
	-gamma	5.4	0
Al+3 + 2 F- = AlF2+
	-log_k	12.7
	-delta_h 1.980	kcal
	-gamma	5.4	0
Al+3 + 3 F- = AlF3
	-log_k	16.8
	-delta_h 2.160	kcal
Al+3 + 4 F- = AlF4-
	-log_k	19.4
	-delta_h 2.20	kcal
	-gamma	4.5	0
# Al+3 + 5 F- = AlF5-2
	# log_k	20.6
	# delta_h 1.840	kcal
# Al+3 + 6 F- = AlF6-3
	# log_k	20.6
	# delta_h -1.670	kcal
H4SiO4 = H3SiO4- + H+
	-log_k	-9.83
	-delta_h 6.12	kcal
	-analytic	-302.3724	-0.050698	15669.69	108.18466	-1119669.0
	-gamma	4	0
	-Vm  7.94  1.0881  5.3224  -2.8240  1.4767 # supcrt + H2O in a1
H4SiO4 = H2SiO4-2 + 2 H+
	-log_k	-23.0
	-delta_h 17.6	kcal
	-analytic	-294.0184	-0.072650	11204.49	108.18466	-1119669.0
	-gamma	5.4	0
H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O
	-log_k	30.18
	-delta_h -16.260	kcal
	-gamma	5.0	0
	-Vm  8.5311  13.0492  .6211  -3.3185  2.7716 # supcrt
Ba+2 + H2O = BaOH+ + H+
	-log_k	-13.47
	-gamma	5.0	0
Ba+2 + CO3-2 = BaCO3
	-log_k	2.71
	-delta_h 3.55	kcal
	-analytic	0.113	0.008721
	-Vm  .2907  -7.0717  8.5295  -2.4867  -.0300 # supcrt
Ba+2 + HCO3- = BaHCO3+
	-log_k	0.982
	-delta_h 5.56 kcal
	-analytic	-3.0938	0.013669
Ba+2 + SO4-2 = BaSO4
	-log_k	2.7
Sr+2 + H2O = SrOH+ + H+
	-log_k	-13.29
	-gamma	5.0	0
Sr+2 + CO3-2 + H+ = SrHCO3+
	-log_k	11.509
	-delta_h 2.489	kcal
	-analytic	104.6391	0.04739549	-5151.79	-38.92561	563713.9
	-gamma	5.4	0
Sr+2 + CO3-2 = SrCO3
	-log_k	2.81
	-delta_h 5.22	kcal
	-analytic	-1.019	0.012826
	-Vm  -.1787  -8.2177  8.9799  -2.4393  -.0300 # supcrt
Sr+2 + SO4-2 = SrSO4
	-log_k	2.29
	-delta_h 2.08	kcal
	-Vm  6.7910  -.9666  6.1300  -2.7390  -.0010 # celestite solubility
Li+ + SO4-2 = LiSO4-
	-log_k	0.64
	-gamma	5.0	0
Cu+2 + e- = Cu+
	-log_k	2.72
	-delta_h 1.65	kcal
	-gamma	2.5	0
Cu+ + 2Cl- = CuCl2-
	-log_k	  5.50
	-delta_h -0.42 kcal
	-gamma  4.0  0
Cu+ + 3Cl- = CuCl3-2
	-log_k	  5.70
	-delta_h 0.26 kcal
	-gamma  5.0  0.0  
Cu+2 + CO3-2 = CuCO3 
	-log_k	  6.73
Cu+2 + 2CO3-2 = Cu(CO3)2-2 
	-log_k	  9.83
Cu+2 + HCO3- = CuHCO3+
	-log_k	  2.7	
Cu+2 + Cl- = CuCl+ 
	-log_k	  0.43
	-delta_h 8.65 kcal
	-gamma  4.0  0
	-Vm   -4.19  0  30.4  0  0  4  0  0  1.94e-2  1 # ref. 2
Cu+2 + 2Cl- = CuCl2 
	-log_k	  0.16
	-delta_h 10.56 kcal
	-Vm   26.8  0  -136 # ref. 2
Cu+2 + 3Cl- = CuCl3-
	-log_k	  -2.29
	-delta_h 13.69 kcal
	-gamma  4.0  0
Cu+2 + 4Cl- = CuCl4-2
	-log_k	  -4.59
	-delta_h 17.78 kcal
	-gamma  5.0  0
Cu+2 + F- = CuF+ 
	-log_k	  1.26
	-delta_h 1.62 kcal
Cu+2 + H2O = CuOH+ + H+
	-log_k	-8.0
	-gamma	4.0	0
Cu+2 + 2 H2O = Cu(OH)2 + 2 H+
	-log_k	-13.68
Cu+2 + 3 H2O = Cu(OH)3- + 3 H+
	-log_k	-26.9
Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+
	-log_k	-39.6
2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ 
	-log_k  -10.359
	-delta_h 17.539 kcal
	-analytical  2.497  0.0  -3833.0
Cu+2 + SO4-2 = CuSO4
	-log_k	2.31
	-delta_h 1.220	kcal
	-Vm   5.21  0  -14.6 # ref. 2
Cu+2 + 3HS- = Cu(HS)3-
	-log_k  25.9
Zn+2 + H2O = ZnOH+ + H+
	-log_k	-8.96
	-delta_h 13.4 kcal
Zn+2 + 2 H2O = Zn(OH)2 + 2 H+
	-log_k	-16.9
Zn+2 + 3 H2O = Zn(OH)3- + 3 H+
	-log_k	-28.4
Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+
	-log_k	-41.2
Zn+2 + Cl- = ZnCl+
	-log_k	0.43
	-delta_h 7.79 kcal
	-gamma  4.0  0
	-Vm   14.8  -3.91  -105.7  -2.62  0.203  4  0  0  -5.05e-2  1 # ref. 2
Zn+2 + 2 Cl- = ZnCl2
	-log_k	0.45
	-delta_h 8.5 kcal
	-Vm   -10.1  4.57  241  -2.97  -1e-3 # ref. 2
Zn+2 + 3Cl- = ZnCl3-
	-log_k	0.5
	-delta_h 9.56 kcal
	-gamma  4.0  0
	-Vm   0.772  15.5  -0.349  -3.42  1.25  0  -7.77  0  0  1 # ref. 2 
Zn+2 + 4Cl- = ZnCl4-2
	-log_k	0.2
	-delta_h 10.96 kcal
	-gamma  5.0  0
	-Vm   28.42  28  -5.26  -3.94  2.67  0  0  0  4.62e-2 1 # ref. 2
Zn+2 + H2O + Cl- = ZnOHCl + H+ 
	-log_k  -7.48  
Zn+2 + 2HS- = Zn(HS)2
	-log_k  14.94
Zn+2 + 3HS- = Zn(HS)3-
	-log_k  16.1  
Zn+2 + CO3-2 = ZnCO3
	-log_k	5.3
Zn+2 + 2CO3-2 = Zn(CO3)2-2
	-log_k	9.63
Zn+2 + HCO3- = ZnHCO3+
	-log_k	2.1
Zn+2 + SO4-2 = ZnSO4
	-log_k	2.37
	-delta_h 1.36 kcal
	-Vm   2.51  0  18.8 # ref. 2
Zn+2 + 2SO4-2 = Zn(SO4)2-2
	-log_k	3.28
	-Vm    10.9  0  -98.7  0  0  0  24  0 -0.236  1 # ref. 2
Zn+2 + Br- = ZnBr+ 
	-log_k  -0.58
Zn+2 + 2Br- = ZnBr2
	-log_k  -0.98	
Zn+2 + F- = ZnF+ 
	-log_k  1.15
	-delta_h 2.22 kcal
Cd+2 + H2O = CdOH+ + H+
	-log_k	-10.08
	-delta_h 13.1 kcal
Cd+2 + 2 H2O = Cd(OH)2 + 2 H+
	-log_k	-20.35
Cd+2 + 3 H2O = Cd(OH)3- + 3 H+
	-log_k	-33.3
Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+
	-log_k	-47.35
2Cd+2 + H2O = Cd2OH+3 + H+ 
	-log_k  -9.39
	-delta_h 10.9 kcal
Cd+2 + H2O + Cl- = CdOHCl + H+ 
	-log_k  -7.404
	-delta_h 4.355 kcal
Cd+2 + NO3- = CdNO3+
	-log_k  0.4
	-delta_h -5.2 kcal
	-Vm   5.95  0  -1.11  0  2.67  7  0  0  1.53e-2  1 # ref. 2
Cd+2 + Cl- = CdCl+
	-log_k	1.98
	-delta_h 0.59 kcal
	-Vm   5.69  0  -30.2  0  0  6  0  0  0.112  1 # ref. 2
Cd+2 + 2 Cl- = CdCl2
	-log_k	2.6
	-delta_h 1.24 kcal
	-Vm   5.53 # ref. 2
Cd+2 + 3 Cl- = CdCl3-
	-log_k	2.4
	-delta_h 3.9 kcal
	-Vm   4.6  0  83.9  0  0  0  0  0  0  1 # ref. 2
Cd+2 + CO3-2 = CdCO3
	-log_k	2.9
Cd+2 + 2CO3-2 = Cd(CO3)2-2
	-log_k	6.4
Cd+2 + HCO3- = CdHCO3+
	-log_k	1.5
Cd+2 + SO4-2 = CdSO4
	-log_k	2.46
	-delta_h 1.08 kcal
	-Vm   10.4  0  57.9 # ref. 2
Cd+2 + 2SO4-2 = Cd(SO4)2-2
	-log_k	3.5
	-Vm   -6.29  0  -93  0  9.5  7  0  0  0  1 # ref. 2
Cd+2 + Br- = CdBr+ 
	-log_k  2.17
	-delta_h -0.81 kcal
Cd+2 + 2Br- = CdBr2
	-log_k  2.9
Cd+2 + F- = CdF+ 
	-log_k  1.1
Cd+2 + 2F- = CdF2
	-log_k  1.5  
Cd+2 + HS- = CdHS+ 
	-log_k  10.17
Cd+2 + 2HS- = Cd(HS)2 
	-log_k  16.53
Cd+2 + 3HS- = Cd(HS)3-
	-log_k  18.71
Cd+2 + 4HS- = Cd(HS)4-2
	-log_k  20.9  
Pb+2 + H2O = PbOH+ + H+
	-log_k	-7.71
Pb+2 + 2 H2O = Pb(OH)2 + 2 H+
	-log_k	-17.12
Pb+2 + 3 H2O = Pb(OH)3- + 3 H+
	-log_k	-28.06
Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+
	-log_k	-39.7
2 Pb+2 + H2O = Pb2OH+3 + H+
	-log_k	-6.36
Pb+2 + Cl- = PbCl+
	-log_k	1.6
	-delta_h 4.38 kcal
	-Vm  2.8934  -.7165  6.0316  -2.7494  .1281 6 # supcrt
Pb+2 + 2 Cl- = PbCl2
	-log_k	1.8
	-delta_h 1.08 kcal
	-Vm  6.5402  8.1879  2.5318  -3.1175  -.0300 # supcrt
Pb+2 + 3 Cl- = PbCl3-
	-log_k	1.7
	-delta_h 2.17 kcal
	-Vm  11.0396  19.1743  -1.7863  -3.5717  .7356 # supcrt
Pb+2 + 4 Cl- = PbCl4-2
	-log_k	1.38
	-delta_h 3.53 kcal
	-Vm  16.4150  32.2997  -6.9452  -4.1143  2.3118 # supcrt
Pb+2 + CO3-2 = PbCO3
	-log_k	7.24
Pb+2 + 2 CO3-2 = Pb(CO3)2-2
	-log_k	10.64
Pb+2 + HCO3- = PbHCO3+
	-log_k	2.9
Pb+2 + SO4-2 = PbSO4
	-log_k	2.75
Pb+2 + 2 SO4-2 = Pb(SO4)2-2
	-log_k	3.47
Pb+2 + 2HS- = Pb(HS)2 
	-log_k  15.27
Pb+2 + 3HS- = Pb(HS)3-
	-log_k  16.57
3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ 
	-log_k  -23.88
	-delta_h 26.5 kcal  
Pb+2 + NO3- = PbNO3+
	-log_k	1.17
Pb+2 + Br- = PbBr+ 
	-log_k  1.77
	-delta_h 2.88 kcal
Pb+2 + 2Br- = PbBr2 
	-log_k  1.44	
Pb+2 + F- = PbF+ 
	-log_k  1.25
Pb+2 + 2F- = PbF2
	-log_k  2.56
Pb+2 + 3F- = PbF3-
	-log_k  3.42
Pb+2 + 4F- = PbF4-2
	-log_k  3.1  

PHASES

############################################################################################################################ no phreeqc original
#
#
Brucite
	Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O
	log_k		16.2980
	-delta_H	-111.34		kJ/mol
#	deltafH		-221.39		kcal/mol
	-analytic	-1.0280e2 -1.9759e-2 9.0180e3 3.8282e1 1.4075e2
#	Range		0-350
	-Vm		24.63
#	Extrapol	supcrt92
#	Ref		HDN+78
#citric acid: calculated from reference data 8.505 g/kg water
Citric-acid
	H3(Citrate) = H+ + H2(Citrate)-
	log_k	-2.2037 
	delta_h -0 kJ/mol
	-analytic -62.0216 -0.0293 -2.7568 27.7101 -0.0249


#calculted from solubility experiments with MgH(citrate)
Mg-HCit
	MgH(Citrate) = Mg+2 + H(Citrate)-2
	log_k 	-4.08  #25°C
	delta_h -0 kJ/mol
	-analytic -4.08 -0.0 

#calculated from sol. Apelblat 2014 - with phreeqc.dat
Mg-Cit-9Hyd
	Mg3(Citrate)2:9H2O = 3 Mg+2 + 2 Citrate-3 + 9 H2O
	log_k 	-13.9569  #25°C
	delta_h -0 kJ/mol
	-analytic 148.4842 0.1092 7.1991 -78.8107 0.0631 

#calculated from sol. Apelblat 2014 - with phreeqc.dat
Mg-Cit-14Hyd
	Mg3(Citrate)2:14H2O = 3 Mg+2 + 2 Citrate-3 + 14 H2O
	log_k 	-14.0508  #25°C
	delta_h -0 kJ/mol
	-analytic -77.1134 -0.0172 -2.7907 27.5630 -0.0268 


#calculated from sol. Apelblat 2014 - Citric acid book and phreeqc.dat
Ca-Cit
	Ca3(Citrate)2:4H2O = 3 Ca+2 + 2 Citrate-3 + 4 H2O
	log_k 	-17.5886
	delta_h -0 kJ/mol
	-analytic -17.4686 -0.0004


#calculated from sol. Apelblat 1993 - calc. with phreeqc.dat and as 4 hydrate
Mg-Ace
	Mg(Acetate)2:4H2O = Mg+2 + 2 Acetate- + 4 H2O
	log_k  -1.013 #25°C
	delta_h -0 kJ/mol
	-analytic -4.0718 0.0025 -0.1413 0.9313 -0.0014

#calculated from sol. Apelblat 1993 - calc. with phreeqc.dat and as hydrate
Ca-Ace
	Ca(Acetate)2:0.9H2O = Ca+2 + 2 Acetate- + 0.9H2O
	log_k  -1.273 #25°C
	delta_h -0 kJ/mol
	-analytic 21.1313 0.0095 0.9810 -10.1963 0.0089

#
############################################################################################################################ no phreeqc original






Portlandite
	Ca(OH)2 + 2H+ = Ca+2 + 2H2O
	log_k	22.804
	delta_h	-128.62	kJ
Calcite
	CaCO3 = CO3-2 + Ca+2
	-log_k	-8.48
	-delta_h -2.297 kcal
	-analytic 17.118  -0.046528  -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982
	-Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3)
Aragonite
	CaCO3 = CO3-2 + Ca+2
	-log_k	-8.336
	-delta_h -2.589 kcal
	-analytic	-171.9773	-0.077993	2903.293	71.595
	-Vm 34.04
Dolomite
	CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
	-log_k	-17.09
	-delta_h  -9.436 kcal
	-analytic  31.283  -0.0898  -6438 #  25°C: Hemingway and Robie, 1994; 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275.
	-Vm 64.5
Siderite
	FeCO3 = Fe+2 + CO3-2
	-log_k	-10.89
	-delta_h  -2.480 kcal
	-Vm 29.2
Rhodochrosite
	MnCO3 = Mn+2 + CO3-2
	-log_k	-11.13
	-delta_h  -1.430 kcal
	-Vm 31.1
Strontianite
	SrCO3 = Sr+2 + CO3-2
	-log_k	-9.271
	-delta_h -0.400 kcal
	-analytic	155.0305	0.0	-7239.594	-56.58638
	-Vm 39.69
Witherite
	BaCO3 = Ba+2 + CO3-2
	-log_k	-8.562
	-delta_h  0.703 kcal
	-analytic	607.642	0.121098	-20011.25	-236.4948
	-Vm 46
Gypsum
	CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
	-log_k	-4.58
	-delta_h -0.109 kcal
	-analytic	68.2401	0.0	-3221.51	-25.0627
	-analytical_expression  93.7  5.99E-03  -4e3  -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62
	-Vm 73.9 # 172.18 / 2.33  (Vm H2O = 13.9 cm3/mol)
Anhydrite
	CaSO4 = Ca+2 + SO4-2
	-log_k	-4.36
	-delta_h -1.710 kcal
	-analytic  84.90  0  -3135.12  -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323.
	-Vm 46.1 # 136.14 / 2.95
Celestite
	SrSO4 = Sr+2 + SO4-2
	-log_k	-6.63
	-delta_h -4.037 kcal
#	-analytic	-14805.9622	-2.4660924	756968.533	5436.3588	-40553604.0
	-analytic  -7.14 6.11e-3  75 0 0 -1.79e-5  # Howell et al., 1992, JCED 37, 464.
	-Vm 46.4
Barite
	BaSO4 = Ba+2 + SO4-2
	-log_k	-9.97
	-delta_h  6.35 kcal
	-analytical_expression  -282.43  -8.972e-2  5822  113.08 # Blount 1977; Templeton, 1960
	-Vm 52.9
Hydroxyapatite
	Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2
	-log_k	 -3.421
	-delta_h -36.155 kcal
	-Vm 128.9
Fluorite
	CaF2 = Ca+2 + 2 F-
	-log_k	-10.6
	-delta_h   4.69 kcal
	-analytic	66.348	0.0	-4298.2	-25.271
	-Vm 15.7
SiO2(a)
	SiO2 + 2 H2O = H4SiO4
	-log_k	-2.71
	-delta_h  3.340 kcal
	-analytic	-0.26	0.0	-731.0
Chalcedony
	SiO2 + 2 H2O = H4SiO4
	-log_k	-3.55
	-delta_h  4.720 kcal
	-analytic	-0.09	0.0	-1032.0
	-Vm 23.1
Quartz
	SiO2 + 2 H2O = H4SiO4
	-log_k	-3.98
	-delta_h  5.990 kcal
	-analytic	0.41	0.0	-1309.0
	-Vm 22.67
Gibbsite
	Al(OH)3 + 3 H+ = Al+3 + 3 H2O
	-log_k	  8.11
	-delta_h -22.800 kcal
	-Vm 32.22
Al(OH)3(a)
	Al(OH)3 + 3 H+ = Al+3 + 3 H2O
	-log_k	 10.8
	-delta_h -26.500 kcal
Kaolinite
	Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3
	-log_k	  7.435
	-delta_h -35.300 kcal
	-Vm 99.35
Albite
	NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4
	-log_k	-18.002
	-delta_h 25.896 kcal
	-Vm 101.31
Anorthite
	CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4
	-log_k	-19.714
	-delta_h 11.580 kcal
	-Vm 105.05
K-feldspar
	KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4
	-log_k	-20.573
	-delta_h 30.820	kcal
	-Vm 108.15
K-mica
	KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4
	-log_k	12.703
	-delta_h -59.376 kcal
Chlorite(14A)
	Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O
	-log_k	68.38
	-delta_h -151.494 kcal
Ca-Montmorillonite
	Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+
	-log_k	-45.027
	-delta_h 58.373	kcal
	-Vm 156.16
Talc
	Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4
	-log_k	21.399
	-delta_h -46.352 kcal
	-Vm 68.34
Illite
	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
	-Vm 141.48
Chrysotile
	Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2
	-log_k	32.2
	-delta_h -46.800 kcal
	-analytic	13.248	0.0	10217.1	-6.1894
	-Vm  106.5808  # 277.11/2.60
Sepiolite
	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4
	-log_k	15.760
	-delta_h -10.700 kcal
	-Vm 143.765
Sepiolite(d)
	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4
	-log_k	18.66
Hematite
	Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
	-log_k	-4.008
	-delta_h -30.845 kcal
	-Vm 30.39
Goethite
	FeOOH + 3 H+ = Fe+3 + 2 H2O
	-log_k	-1.0
	-delta_h	 -14.48 kcal
	-Vm 20.84
Fe(OH)3(a)
	Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O
	-log_k	4.891
Pyrite
	FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS-
	-log_k	-18.479
	-delta_h 11.300 kcal
	-Vm 23.48
FeS(ppt)
	FeS + H+ = Fe+2 + HS-
	-log_k	-3.915
Mackinawite
	FeS + H+ = Fe+2 + HS-
	-log_k	-4.648
	-Vm 20.45
Sulfur
	S + 2H+ + 2e- = H2S
	-log_k	4.882
	-delta_h -9.5 kcal
Vivianite
	Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O
	-log_k	-36.0
Pyrolusite	# H2O added for surface calc's
	MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O
	-log_k	41.38
	-delta_h -65.110 kcal
Hausmannite
	Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O
	-log_k	61.03
	-delta_h -100.640 kcal
Manganite
	MnOOH + 3 H+ + e- = Mn+2 + 2 H2O
	-log_k	25.34
Pyrochroite
	Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O
	-log_k	15.2
Halite
	NaCl  =  Cl- + Na+
	log_k	  1.570
	-delta_h  1.37
	#-analytic -713.4616   -.1201241   37302.21    262.4583    -2106915.
	-Vm 27.1
Sylvite
	KCl  = K+ + Cl-
	log_k	   0.900
	-delta_h  8.5
	# -analytic     3.984     0.0	 -919.55
	Vm 37.5
CO2(g)
	CO2 = CO2
	-log_k	-1.468
	-delta_h -4.776 kcal
	-analytic   10.5624  -2.3547e-2  -3972.8  0  5.8746e5  1.9194e-5
	-T_c  304.2 # critical T, K
	-P_c   72.86 # critical P, atm
	-Omega 0.225 # acentric factor
H2O(g)
	H2O = H2O
	-log_k  1.506; delta_h -44.03 kJ
	-T_c  647.3
	-P_c  217.60
	-Omega 0.344
	-analytic   -16.5066 -2.0013E-3  2710.7  3.7646  0 2.24E-6

# Gases from LLNL...
O2(g)
	O2 = O2
	-log_k   -2.8983
	-analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5
	-T_c  154.6; -P_c   49.80; -Omega 0.021
H2(g)
	H2 = H2
	-log_k	   -3.1050
	-delta_h -4.184  kJ
	-analytic   -9.3114    4.6473e-3   -49.335    1.4341    1.2815e5
	-T_c  33.2; -P_c   12.80; -Omega -0.225
N2(g)
	N2 = N2
	-log_k		 -3.1864
	-analytic -58.453 1.818e-3  3199  17.909 -27460
	-T_c  126.2; -P_c   33.50; -Omega 0.039
H2S(g)
	H2S  =  H+ + HS-
	-log_k	   -7.9759
	-analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56
	-T_c  373.2; -P_c  88.20; -Omega 0.1
CH4(g)
	CH4 = CH4
	-log_k -2.8
	-analytic   10.44  -7.65e-3  -6669  0  1.014e6 # CH4 solubilities 25 - 100°C
	-T_c  190.6 ; -P_c   45.40 ; -Omega 0.008
#Amm(g)
#	Amm = Amm
NH3(g)
	NH3 = NH3	
	-log_k	   1.7966
	-analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192
	-T_c  405.6; -P_c   111.3; -Omega 0.25
# redox-uncoupled gases
Oxg(g)
	Oxg = Oxg
	-analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5
	-T_c  154.6 ; -P_c   49.80 ; -Omega 0.021
Hdg(g)
	Hdg = Hdg
	-analytic   -9.3114    4.6473e-3   -49.335    1.4341    1.2815e5
	-T_c  33.2 ; -P_c   12.80 ; -Omega -0.225
Ntg(g)
	Ntg = Ntg
	-analytic -58.453 1.81800e-3  3199  17.909 -27460
	T_c  126.2 ; -P_c   33.50 ; -Omega 0.039
Mtg(g)
	Mtg = Mtg
	-log_k -2.8
	-analytic   10.44  -7.65e-3  -6669  0  1.014e6 # CH4 solubilities 25 - 100°C
	-T_c  190.6 ; -P_c   45.40 ; -Omega 0.008
H2Sg(g)
	H2Sg  =  H+ + HSg-
	-analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56
	-T_c  373.2 ; -P_c  88.20 ; -Omega 0.1
Melanterite
	FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2
	-log_k	-2.209
	-delta_h 4.910	kcal
	-analytic	1.447	-0.004153	0.0	0.0	-214949.0
Alunite
	KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6H2O
	-log_k	-1.4
	-delta_h -50.250 kcal
Jarosite-K
	KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2
	-log_k	-9.21
	-delta_h -31.280 kcal
Zn(OH)2(e)
	Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
	-log_k	11.5
Smithsonite
	ZnCO3 = Zn+2 + CO3-2
	-log_k	-10.0
	-delta_h -4.36	kcal
Sphalerite
	ZnS + H+ = Zn+2 + HS-
	-log_k	-11.618
	-delta_h 8.250	kcal
Willemite	289
	Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4
	-log_k	15.33
	-delta_h -33.37	kcal
Cd(OH)2
	Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O
	-log_k	13.65
Otavite	315
	CdCO3 = Cd+2 + CO3-2
	-log_k	-12.1
	-delta_h -0.019	kcal
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
Cerussite	365
	PbCO3 = Pb+2 + CO3-2
	-log_k	-13.13
	-delta_h 4.86	kcal
Anglesite	384
	PbSO4 = Pb+2 + SO4-2
	-log_k	-7.79
	-delta_h 2.15	kcal
Pb(OH)2	389
	Pb(OH)2 + 2H+ = Pb+2 + 2H2O
	-log_k	8.15
	-delta_h -13.99	kcal

EXCHANGE_MASTER_SPECIES
	X	X-
EXCHANGE_SPECIES
	X- = X-
	-log_k	0.0

	Na+ + X- = NaX
	-log_k	0.0
	-gamma	4.08 0.082

	K+ + X- = KX
	-log_k	0.7
	-gamma	3.5	0.015
	-delta_h  -4.3	# Jardine & Sparks, 1984

	Li+ + X- = LiX
	-log_k	-0.08
	-gamma	6.0	0
	-delta_h  1.4	# Merriam & Thomas, 1956

# !!!!!
#	H+ + X- = HX
#	-log_k	1.0
#	-gamma	9.0	0

#	AmmH+ + X- = AmmHX
	NH4+ + X- = NH4X
	-log_k	0.6
	-gamma	2.5	0
	-delta_h  -2.4	# Laudelout et al., 1968

	Ca+2 + 2X- = CaX2
	-log_k	0.8
	-gamma	5.0	0.165
	-delta_h  7.2    # Van Bladel & Gheyl, 1980

	Mg+2 + 2X- = MgX2
	-log_k	0.6
	-gamma	5.5	0.2
	-delta_h  7.4	# Laudelout et al., 1968

	Sr+2 + 2X- = SrX2
	-log_k	0.91
	-gamma	5.26	0.121
	-delta_h  5.5	# Laudelout et al., 1968

	Ba+2 + 2X- = BaX2
	-log_k	0.91
	-gamma	4.0  0.153
	-delta_h  4.5	# Laudelout et al., 1968

	Mn+2 + 2X- = MnX2
	-log_k	0.52
	-gamma	6.0	0

	Fe+2 + 2X- = FeX2
	-log_k	0.44
	-gamma	6.0	0

	Cu+2 + 2X- = CuX2
	-log_k	0.6
	-gamma	6.0	0

	Zn+2 + 2X- = ZnX2
	-log_k	0.8
	-gamma	5.0	0

	Cd+2 + 2X- = CdX2
	-log_k	0.8
	-gamma 0.0  0

	Pb+2 + 2X- = PbX2
	-log_k	1.05
	-gamma 0.0  0

	Al+3 + 3X- = AlX3
	-log_k	0.41
	-gamma	9.0	0

	AlOH+2 + 2X- = AlOHX2
	-log_k	0.89
	-gamma	0.0	0

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

	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

	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 -17.6
# 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
#
# 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
# Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, EST 36, 3096
	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
#
# Anions from table 10.7
#
# 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
#
# 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 D&M model
#
	Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O
	-log_k	12.56

	Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O
	-log_k	20.62
#
# Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research, 33, 3413-3422.
#
	Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O        ; log_K   4.28 
	Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O  ; log_K  -3.22 
	Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69

RATES

###########
#Quartz
###########
#
#######
# Example of quartz kinetic rates block:
#	KINETICS
#	Quartz
#		-m0  158.8	    # 90 % Qu
#		-parms 0.146  1.5
#		-step 3.1536e8 in 10
#		-tol 1e-12

Quartz
  -start
1  REM  Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683
2  REM  k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol
3  REM  sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259)
4  REM  PARM(1) = Specific area of Quartz, m^2/mol Quartz
5  REM  PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35

10 dif_temp = 1/TK - 1/298
20 pk_w = 13.7 + 4700.4 * dif_temp
40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 -  SR("Quartz"))
#			 Integrate...
50 SAVE moles * TIME
  -end

###########
#K-feldspar
###########
#
# Sverdrup and Warfvinge, 1995, Estimating field weathering rates
# using laboratory kinetics: Reviews in mineralogy and geochemistry,
# vol. 31, p. 485-541.
#
# As described in:
# Appelo and Postma, 2005, Geochemistry, groundwater
# and pollution, 2nd Edition: A.A. Balkema Publishers,
# p. 162-163 and 395-399.
#
# Assume soil is 10% K-feldspar by mass in 1 mm spheres (radius 0.05 mm)
# Assume density of rock and Kspar is 2600 kg/m^3 = 2.6 kg/L
# GFW Kspar 0.278 kg/mol
#
# Moles of Kspar per liter pore space calculation:
#   Mass of rock per liter pore space = 0.7*2.6/0.3       = 6.07     kg rock/L pore space
#   Mass of Kspar per liter pore space 6.07x0.1           = 0.607    kg Kspar/L pore space
#   Moles of Kspar per liter pore space 0.607/0.278       = 2.18     mol Kspar/L pore space
#
# Specific area calculation:
#   Volume of sphere 4/3 x pi x r^3                       = 5.24e-13 m^3 Kspar/sphere
#   Mass of sphere 2600 x 5.24e-13                        = 1.36e-9  kg Kspar/sphere
#   Moles of Kspar in sphere 1.36e-9/0.278                = 4.90e-9  mol Kspar/sphere
#   Surface area of one sphere 4 x pi x r^2               = 3.14e-8  m^2/sphere
#   Specific area of K-feldspar in sphere 3.14e-8/4.90e-9 = 6.41 m^2/mol Kspar
#
#
# Example of KINETICS data block for K-feldspar rate:
#       KINETICS 1
#       K-feldspar
#               -m0 2.18            # 10% Kspar, 0.1 mm cubes
#               -m  2.18            # Moles per L pore space
#               -parms 6.41  0.1    # m^2/mol Kspar, fraction adjusts lab rate to field rate
#               -time 1.5 year in 40

K-feldspar
 -start
1   REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
2   REM PARM(1) = Specific area of Kspar m^2/mol Kspar
3   REM PARM(2) = Adjusts lab rate to field rate
4   REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
5   REM K-Feldspar parameters
10  DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3
20  RESTORE 10
30  READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH
40  DATA 3500, 2000, 2500, 2000
50  RESTORE 40
60  READ e_H, e_H2O, e_OH, e_CO2
70  pk_CO2 = 13
80  n_CO2 = 0.6
100 REM Generic rate follows
110 dif_temp = 1/TK - 1/281
120 BC       = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
130 REM rate by H+
140 pk_H     = pk_H + e_H * dif_temp
150 rate_H   = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)
160 REM rate by hydrolysis
170 pk_H2O   = pk_H2O + e_H2O * dif_temp
180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC)
190 REM rate by OH-
200 pk_OH    = pk_OH + e_OH * dif_temp
210 rate_OH  = 10^-pk_OH * ACT("OH-")^o_OH
220 REM rate by CO2
230 pk_CO2   = pk_CO2 + e_CO2 * dif_temp
240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2
250 rate     = rate_H + rate_H2O + rate_OH + rate_CO2
260 area     = PARM(1) * M0 *(M/M0)^0.67
270 rate     = PARM(2) * area * rate * (1-SR("K-feldspar"))
280 moles    = rate * TIME
290 SAVE moles
 -end


###########
#Albite
###########
#
# Sverdrup and Warfvinge, 1995, Estimating field weathering rates
# using laboratory kinetics: Reviews in mineralogy and geochemistry,
# vol. 31, p. 485-541.
#
# As described in:
# Appelo and Postma, 2005, Geochemistry, groundwater
# and pollution, 2nd Edition: A.A. Balkema Publishers,
# p. 162-163 and 395-399.
#
# Example of KINETICS data block for Albite rate:
#       KINETICS 1
#       Albite
#               -m0 0.46            # 2% Albite, 0.1 mm cubes
#               -m  0.46            # Moles per L pore space
#               -parms 6.04  0.1    # m^2/mol Albite, fraction adjusts lab rate to field rate
#               -time 1.5 year in 40
#
# Assume soil is 2% Albite by mass in 1 mm spheres (radius 0.05 mm)
# Assume density of rock and Albite is 2600 kg/m^3 = 2.6 kg/L
# GFW Albite 0.262 kg/mol
#
# Moles of Albite per liter pore space calculation:
#   Mass of rock per liter pore space = 0.7*2.6/0.3       = 6.07     kg rock/L pore space
#   Mass of Albite per liter pore space 6.07x0.02         = 0.121    kg Albite/L pore space
#   Moles of Albite per liter pore space 0.607/0.262      = 0.46     mol Albite/L pore space
#
# Specific area calculation:
#   Volume of sphere 4/3 x pi x r^3                       = 5.24e-13 m^3 Albite/sphere
#   Mass of sphere 2600 x 5.24e-13                        = 1.36e-9  kg Albite/sphere
#   Moles of Albite in sphere 1.36e-9/0.262               = 5.20e-9  mol Albite/sphere
#   Surface area of one sphere 4 x pi x r^2               = 3.14e-8  m^2/sphere
#   Specific area of Albite in sphere 3.14e-8/5.20e-9     = 6.04 m^2/mol Albite

Albite
 -start
1   REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
2   REM PARM(1) = Specific area of Albite m^2/mol Albite
3   REM PARM(2) = Adjusts lab rate to field rate
4   REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
5   REM Albite parameters
10  DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3
20  RESTORE 10
30  READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH
40  DATA 3500, 2000, 2500, 2000
50  RESTORE 40
60  READ e_H, e_H2O, e_OH, e_CO2
70  pk_CO2 = 13
80  n_CO2 = 0.6
100 REM Generic rate follows
110 dif_temp = 1/TK - 1/281
120 BC       = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
130 REM rate by H+
140 pk_H     = pk_H + e_H * dif_temp
150 rate_H   = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)
160 REM rate by hydrolysis
170 pk_H2O   = pk_H2O + e_H2O * dif_temp
180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC)
190 REM rate by OH-
200 pk_OH    = pk_OH + e_OH * dif_temp
210 rate_OH  = 10^-pk_OH * ACT("OH-")^o_OH
220 REM rate by CO2
230 pk_CO2   = pk_CO2 + e_CO2 * dif_temp
240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2
250 rate     = rate_H + rate_H2O + rate_OH + rate_CO2
260 area     = PARM(1) * M0 *(M/M0)^0.67
270 rate     = PARM(2) * area * rate * (1-SR("Albite"))
280 moles    = rate * TIME
290 SAVE moles
 -end

########
#Calcite
########
# Example of KINETICS data block for calcite rate,
#   in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257.
# KINETICS 1
# Calcite
# -tol   1e-8
# -m0    3.e-3
# -m     3.e-3
# -parms 1.67e5   0.6  # cm^2/mol calcite, exp factor
# -time  1 day

Calcite
   -start
1   REM   PARM(1) = specific surface area of calcite, cm^2/mol calcite
2   REM   PARM(2) = exponent for M/M0

10  si_cc = SI("Calcite")
20  IF (M <= 0  and si_cc < 0) THEN GOTO 200
30  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)*M
110 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 mol
200 SAVE moles
   -end

#######
#Pyrite
#######
#
# Williamson, M.A. and Rimstidt, J.D., 1994,
# Geochimica et Cosmochimica Acta, v. 58, p. 5443-5454,
# rate equation is mol m^-2 s^-1.
#
# Example of KINETICS data block for pyrite rate:
#       KINETICS 1
#       Pyrite
#               -tol    1e-8
#               -m0     5.e-4
#               -m      5.e-4
#               -parms  0.3     0.67     .5      -0.11
#               -time 1 day in 10
Pyrite
  -start
1   REM        Williamson and Rimstidt, 1994
2   REM        PARM(1) = log10(specific area), log10(m^2 per mole pyrite)
3   REM        PARM(2) = exp for (M/M0)
4   REM        PARM(3) = exp for O2
5   REM        PARM(4) = exp for H+

10  REM Dissolution in presence of DO
20  if (M <= 0) THEN GOTO 200
30  if (SI("Pyrite") >= 0) THEN GOTO 200
40  log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+")
50  log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0)
60  moles = 10^(log_area + log_rate) * TIME
200 SAVE moles
  -end

##########
#Organic_C
##########
#
# Example of KINETICS data block for SOC (sediment organic carbon):
#       KINETICS 1
#       Organic_C
#               -formula C
#               -tol    1e-8
#               -m      5e-3   # SOC in mol
#               -time 30 year in 15
Organic_C
 -start
1   REM      Additive Monod kinetics for SOC (sediment organic carbon)
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  k_O2  = 1.57e-9    # 1/sec
60  k_NO3 = 1.67e-11   # 1/sec
70  k_SO4 = 1.e-13     # 1/sec
80  rate  = k_O2 * mO2/(2.94e-4 + mO2)
90  rate  = rate + k_NO3 * mNO3/(1.55e-4 + mNO3)
100 rate  = rate + k_SO4 * mSO4/(1.e-4 + mSO4)
110 moles = rate * M * (M/M0) * TIME
200 SAVE moles
 -end

###########
#Pyrolusite
###########
#
# Postma, D. and Appelo, C.A.J., 2000, GCA, vol. 64, pp. 1237-1247.
# Rate equation given as mol L^-1 s^-1
#
# Example of KINETICS data block for Pyrolusite
#       KINETICS 1-12
#       Pyrolusite
#               -tol    1.e-7
#               -m0     0.1
#               -m      0.1
#               -time 0.5 day in 10
Pyrolusite
  -start
10  if (M <= 0) THEN GOTO 200
20  sr_pl = SR("Pyrolusite")
30  if (sr_pl > 1) THEN GOTO 100
40  REM sr_pl <= 1, undersaturated
50  Fe_t = TOT("Fe(2)")
60  if Fe_t < 1e-8 then goto 200
70  moles = 6.98e-5 * Fe_t  * (M/M0)^0.67 * TIME * (1 - sr_pl)
80  GOTO 200
100 REM sr_pl > 1, supersaturated
110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME
200 SAVE moles * SOLN_VOL
  -end
END
# =============================================================================================
#(a) means amorphous. (d) means disordered, or less crystalline. 
#(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt), 
#precipitated, indicates an initial precipitate that is less crystalline. 
#Zn(OH)2(e) indicates a specific crystal form, epsilon.
# ============================================================================================= 
# For the reaction aA + bB = cC + dD,
#   with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B),
# PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT).
#   Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin.
# Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS.
#   Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
#    hard-coded in calc_PR():
#    kij    CH4    CO2    H2S    N2
#    H2O    0.49   0.19   0.19   0.49
# =============================================================================================
# The molar volumes of solids are entered with
#                         -Vm vm cm3/mol
#    vm is the molar volume, cm3/mol (default), but dm3/mol and m3/mol are permitted.
# Data for minerals' vm (= MW (g/mol) / rho (g/cm3)) are defined using rho from
#   Deer, Howie and Zussman, The rock-forming minerals, Longman.
#                           --------------------
# Temperature- and pressure-dependent volumina of aqueous species are calculated with a Redlich-
#   type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with 
#                        -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4
# The volume (cm3/mol) is
#    Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb)  + a3 / (T - 228) +
#                            a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn)
#                   + z^2 / 2 * Av * f(I^0.5)
#                   + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4
#   Volumina at I = 0 are obtained using supcrt92 formulas (Johnson et al., 1992, CG 18, 899).
#   41.84 transforms cal/bar/mol into cm3/mol.
#   pb is pressure in bar.
#   W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation,
#     W is fitted on measured solution densities.
#   z is charge of the solute species.
#   Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic).
#   a0 is the ion-size parameter in the extended Debye-Hückel equation:
#     f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
#     a0 = -gamma x for cations, = 0 for anions.
# For details, consult ref. 1.
#
# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49-67.
# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725.
# ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113.
#
# =============================================================================================
# It remains the responsibility of the user to check the calculated results, for example with
#   measured solubilities as a function of (P, T).