# 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	0.0	H
H(1)		H+	-1.0	0.0
E		e-	0.0	0.0		0.0
O		H2O	0.0	O		16.0
O(0)		O2	0.0	O
O(-2)		H2O	0.0	0.0
Ca		Ca+2	0.0	Ca		40.08
Mg		Mg+2	0.0	Mg		24.312
Na		Na+	0.0	Na		22.9898
K		K+	0.0	K		39.102
Fe		Fe+2	0.0	Fe		55.847
Fe(+2)		Fe+2	0.0	Fe
Fe(+3)		Fe+3	-2.0	Fe
Mn		Mn+2	0.0	Mn		54.938
Mn(+2)		Mn+2	0.0	Mn
Mn(+3)		Mn+3	0.0	Mn
Al		Al+3	0.0	Al		26.9815
Ba		Ba+2	0.0	Ba		137.34
Sr		Sr+2	0.0	Sr		87.62
Si		H4SiO4	0.0	SiO2		28.0843
Cl		Cl-	0.0	Cl		35.453
C		CO3-2	2.0	HCO3		12.0111
C(+4)		CO3-2	2.0	HCO3
C(-4)		CH4	0.0	CH4
Alkalinity	CO3-2	1.0	Ca0.5(CO3)0.5	50.05
S		SO4-2	0.0	SO4		32.064
S(6)		SO4-2	0.0	SO4
S(-2)		HS-	1.0	S
N		NO3-	0.0	N		14.0067
N(+5)		NO3-	0.0	N
N(+3)		NO2-	0.0	N
N(0)		N2	0.0	N
Amm		AmmH+	0.0	AmmH		17.0
B		H3BO3	0.0	B		10.81
P		PO4-3	2.0	P		30.9738
F		F-	0.0	F		18.9984
Li		Li+	0.0	Li		6.939
Br		Br-	0.0	Br		79.904
Zn		Zn+2	0.0	Zn		65.37
Cd		Cd+2	0.0	Cd		112.4
Pb		Pb+2	0.0	Pb		207.19
Cu		Cu+2	0.0	Cu		63.546
Cu(+2)		Cu+2	0.0	Cu
Cu(+1)		Cu+1	0.0	Cu
# redox-uncoupled gases
Hdg		Hdg	0	Hdg	2.016 # H2 gas
Oxg		Oxg	0	Oxg	32 # Oxygen gas
Mtg		Mtg	0.0	Mtg	16.032 # CH4 gas
Sg		H2Sg	1.0	H2Sg	34.08
Ntg		Ntg	0	Ntg	28.0134 # N2 gas

SOLUTION_SPECIES
H+ = H+
	-gamma	9.0	0.0
	-dw	 9.31e-9
e- = e-
H2O = H2O
Ca+2 = Ca+2
	-gamma	5.0	0.1650
	-dw	 0.793e-9
	-Vm  -0.3456  -7.252  6.149  -2.479  1.239  5  1.60  -57.1  -6.12e-3  1 # supcrt modified
Mg+2 = Mg+2
	-gamma	5.5	0.20
	-dw	 0.705e-9
	-Vm  -1.410  -8.6  11.13  -2.39  1.332  5.5  1.29  -32.9  -5.86e-3  1 # supcrt modified
Na+ = Na+
	-gamma	4.0	0.075
	-dw	 1.33e-9
	-Vm  1.403  -2.285  4.419  -2.726  -5.125e-5  4.0  0.162  47.67  -3.09e-3  0.725 # supcrt modified
# for calculating densities (rho) when I > 3...
#	-Vm  1.403  -2.285  4.419  -2.726  -5.125e-5  2.0  0.162  47.67  -3.09e-3  0.4
K+ = K+
	-gamma	3.5	0.015
	-dw	 1.96e-9
	-Vm  3.322  -1.473  6.534  -2.712  9.06e-2  3.5  0  29.7  0  1 # supcrt modified
Fe+2 = Fe+2
	-gamma	6.0	0.0
	-dw	 0.719e-9
	-Vm  -0.3255  -9.687  1.536  -2.379  0.3033  5.5  -4.21e-2  37.96  0  1 # supcrt modified
Mn+2 = Mn+2
	-gamma	6.0	0.0
	-dw	 0.688e-9
	-Vm  -.1016  -8.0295  8.9060  -2.4471  1.4006 6 # supcrt
Al+3 = Al+3
	-gamma	9.0	0.0
	-dw	 0.559e-9
	-Vm  -3.3404  -17.1108  14.9917  -2.0716  2.8711 9 # supcrt
Ba+2 = Ba+2
	-gamma	5.0	0.0
	-dw 0.848e-9
	-Vm  2.063  -10.06  1.9534  -2.36  0.4218  5  1.58  -12.03  -8.35e-3  1 # supcrt modified
Sr+2 = Sr+2
	-dw	 0.794e-9
	-gamma	5.260	0.121
	-Vm  -2.062  -10.15  13.71  -2.36  -1.612  5.26  1.278  -40.55  -6.87e-3  1.914  1 # supcrt modified
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
	-dw	 2.03e-9
	-Vm  4.465  4.801  4.325  -2.847  1.748  0  -0.331  20.16  0  1 # supcrt modified
CO3-2 = CO3-2
	-gamma	5.4	0.0
	-dw	 0.955e-9
	-Vm  5.224  0  0  -5.85  5.126  0  0.404  110  -5.74e-3  1 # supcrt modified
SO4-2 = SO4-2
	-gamma	5.0	-0.04
	-dw	 1.07e-9
	-Vm  7.546  -1.985  -0.562  -2.697  3.366  0  0  0  0  1 # supcrt modified
NO3- = NO3-
	-gamma	3.0	0.0
	-dw	 1.9e-9
	-Vm  6.392  6.78  0  -3.06  0.449  0  0.80  0  -1.05e-2  1 # supcrt modified
AmmH+ = AmmH+
	-gamma	2.5	0.0
	-dw	 1.98e-9
	-Vm  4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1 # supcrt modified
H3BO3 = H3BO3
	-dw	1.1e-9
	-Vm 7.0643  8.8547  3.5844  -3.1451 -.2000  # supcrt
PO4-3 = PO4-3
	-gamma	4.0	0.0
	-dw	 0.612e-9
	-Vm  -.5259  -9.0654  9.3131  -2.4042  5.6114 # supcrt
F- = F-
	-gamma	3.5	0.0
	-dw	 1.46e-9
	-Vm  .6870  1.3588  7.6033  -2.8352  1.787 # supcrt
Li+ = Li+
	-gamma	6.0	0.0
	-dw	 1.03e-9
	-Vm  -.0237  -.0690  11.5800  -2.7761 .4862 6 # supcrt
Br- = Br-
	-gamma	3.0	0.0
	-dw	 2.01e-9
	-Vm  5.2690  6.5940  4.7450  -3.1430  1.3858 # supcrt
Zn+2 = Zn+2
	-gamma	5.0	0.0
	-dw	 0.715e-9
	-Vm  -1.0677  -10.3884  9.8331  -2.3495  1.4574 5 # supcrt
Cd+2 = Cd+2
	-dw	 0.717e-9
	-Vm  .0537  -10.7080  16.5176  -2.3363  1.2528 5 # supcrt
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	0.0
	-dw	 0.733e-9
	-Vm  -1.1021  -10.4726  9.8662  -2.3461  1.4769 6 # supcrt
# 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 7.7 # CH4 solubility, 25-100C, 1-700atm
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  68.547  0  -6199.8  -24.955
	-gamma	3.5	0.0
	-dw	 5.27e-9
	-Vm  1.776  0.0738  1.417  -2.782  2.347  0  0.906  0  0  1 # supcrt modified
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	0.0
	-dw	 1.18e-9
	-Vm  8.615  0  -12.21 0  1.667  0  0  264  0  1 # supcrt modified
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  21.78  -49.4  -91.7  31.96 # supcrt modified
CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
	-log_k	41.071
	-delta_h -61.039 kcal
	-dw	 1.85e-9
	-Vm 7.7
SO4-2 + H+ = HSO4-
	-log_k	1.988
	-delta_h 3.85	kcal
	-analytic	-56.889	0.006473	2307.9	19.8858	0.0
	-dw	 1.33e-9
	-Vm 8.2 9.2590  2.1108  -3.1618 1.1748  0 -0.3 15 0 1 # supcrt modified
HS- = S-2 + H+
	-log_k	-12.918
	-delta_h 12.1	kcal
	-gamma	5.0	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	0.0
	-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	 2.1e-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	0.0
	-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
AmmH+ = Amm + H+
	-log_k	-9.252
	-delta_h 12.48	kcal
	-analytic  0.6322  -0.001225  -2835.76
	-dw	 2.28e-9
	-Vm  5.09  2.8  8.62  -2.88  -0.05 # supcrt
#NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O
#	-log_k	119.077
#	-delta_h -187.055	kcal
#	-gamma	2.5	0.0
#	-Vm  4.371  2.345  7.125  -2.88 0.707  3  -0.937  52.99  4.27e-3  1 # supcrt modified

AmmH+ + SO4-2 = AmmHSO4-
	-log_k	1.11
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	0.0
	-dw	0.69e-9
	-Vm  3.6315  1.0857  5.3233  -2.8239  3.3363 # supcrt
PO4-3 + 2 H+ = H2PO4-
	-log_k	19.553
	-delta_h -4.520	kcal
	-gamma	5.4	0.0
	-dw	 0.846e-9
	-Vm  6.4875  8.0594  2.5823  -3.1122  1.3003 # supcrt
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	0.0
	-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
	-Vm  .9846  -5.3773  7.8635  -2.5567  .6911 5.5 # supcrt
	-gamma  5.5  0.0 
Mg+2 + H2O = MgOH+ + H+
	-log_k	-11.44
	-delta_h 15.952 kcal
	-gamma	6.5	0.0
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
	-dw 4.78e-10
	-Vm  2.7171  -1.1469  6.2008  -2.7316  .5985 4 # supcrt
	-gamma	4.0	0.0
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	0.0
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	0.0
Mg+2 + F- = MgF+
	-log_k	1.82
	-delta_h 3.20	kcal
	-Vm  .6494  -6.1958  8.1852  -2.5229  .9706 4.5 # supcrt
	-gamma	4.5	0.0
	Na+ + OH- = NaOH
	-log_k	-10 # remove this complex
Na+ + CO3-2 = NaCO3-
	-log_k	0.65
	-delta_h 0.7 kcal
	-dw 5.85e-10
	-Vm  3.411  0  15.99  -8.20  2.258  0  4.06  0  -2.21e-2  1
	-gamma	5.4	0.0
Na+ + HCO3- = NaHCO3
	-log_k  0.4
	-delta_h  -0.4 kcal
	-dw 6.73e-10
	-Vm  4.64
Na+ + SO4-2 = NaSO4-
	-log_k	0.7
	-delta_h 1.120	kcal
	-dw 6.18e-10
	-Vm  10.58  7.129  -32.06  0  5.97  0  5.34  0  -3.16e-2  1 # not in supcrt
	-gamma	5.4	0.0
Na+ + HPO4-2 = NaHPO4-
	-log_k	0.29
	-gamma	5.4	0.0
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
	-dw 7.46e-10
	-gamma	5.4	0.0
K+ + HPO4-2 = KHPO4-
	-log_k	0.29
	-gamma	5.4	0.0
Fe+2 + H2O = FeOH+ + H+
	-log_k	-9.5
	-delta_h 13.20	kcal
	-gamma	5.0	0.0
Fe+2 + 3H2O = Fe(OH)3- + 3H+ 
	-log_k -31.0
	-delta_h 30.3 kcal
	-gamma  5.0 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
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	0.0
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	0.0
Fe+3 + H2O = FeOH+2 + H+
	-log_k	-2.19
	-delta_h 10.4	kcal
	-gamma	5.0	0.0
Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+
	-log_k	-5.67
	-delta_h 17.1	kcal
	-gamma	5.4	0.0
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	0.0
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	0.0
Fe+3 + 2 Cl- = FeCl2+
	-log_k	2.13
	-gamma	5.0	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	0.0
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	0.0
Fe+3 + H2PO4- = FeH2PO4+2
	-log_k	5.43
	-gamma	5.4	0.0
Fe+3 + F- = FeF+2
	-log_k	6.2
	-delta_h 2.7	kcal
	-gamma	5.0	0.0
Fe+3 + 2 F- = FeF2+
	-log_k	10.8
	-delta_h 4.8	kcal
	-gamma	5.0	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	0.0
Mn+2 + 3H2O = Mn(OH)3- + 3H+ 
	-log_k  -34.8
	-gamma	5.0	0.0
Mn+2 + Cl- = MnCl+
	-log_k	0.61
	-Vm  2.7448  -1.0793  6.1743  -2.7344  .3686 # supcrt
	-gamma	5.0	0.0
Mn+2 + 2 Cl- = MnCl2
	-log_k	0.25
Mn+2 + 3 Cl- = MnCl3-
	-log_k	-0.31
	-gamma	5.0	0.0
Mn+2 + CO3-2 = MnCO3
	-log_k	4.9
Mn+2 + HCO3- = MnHCO3+
	-log_k	1.95
	-gamma	5.0	0.0
Mn+2 + SO4-2 = MnSO4
	-log_k	2.25
	-delta_h 3.370	kcal
	-Vm  2.4377  -1.8292  6.4690  -2.7034  -.0300 # supcrt
Mn+2 + 2 NO3- = Mn(NO3)2
	-log_k	0.6
	-delta_h -0.396	kcal
Mn+2 + F- = MnF+
	-log_k	0.84
	-gamma	5.0	0.0
Mn+2 = Mn+3 + e-
	-log_k	-25.51
	-delta_h 25.80	kcal
	-gamma	9.0	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
	-Vm  -1.4649  -11.3582  10.2143  -2.3095  1.6668 5.4 # supcrt
	-gamma	5.4	0.0
Al+3 + 2 H2O = Al(OH)2+ + 2 H+
	-log_k	-10.1
	-delta_h 26.90	kcal
	-analytic	88.50	0.0	-9391.6	-27.121
	-gamma	5.4	0.0
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	0.0
Al+3 + SO4-2 = AlSO4+
	-log_k	3.5
	-delta_h 2.29 kcal
	-gamma	4.5	0.0
Al+3 + 2SO4-2 = Al(SO4)2-
	-log_k	5.0
	-delta_h 3.11 kcal
	-gamma	4.5	0.0
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	0.0
Al+3 + 2 F- = AlF2+
	-log_k	12.7
	-delta_h 1.980	kcal
	-gamma	5.4	0.0
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	0.0
# 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
	-Vm  7.94  1.0881  5.3224  -2.8240  1.4767 # supcrt + H2O in a1
	-gamma	4	0.0
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	0.0
H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O
	-log_k	30.18
	-delta_h -16.260	kcal
	-Vm  8.5311  13.0492  .6211  -3.3185  2.7716 # supcrt
	-gamma	5.0	0.0
Ba+2 + H2O = BaOH+ + H+
	-log_k	-13.47
	-gamma	5.0	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
	-analytical	-3.0938	0.013669	0.0	0.0	0.0
Ba+2 + SO4-2 = BaSO4
	-log_k	2.7
Sr+2 + H2O = SrOH+ + H+
	-log_k	-13.29
	-gamma	5.0	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	0.0
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	0.0
Cu+2 + e- = Cu+
	-log_k	2.72
	-delta_h 1.65	kcal
	-gamma	2.5	0.0
Cu+ + 2Cl- = CuCl2-
	-log_k	  5.50
	-delta_h -0.42 kcal
	-gamma  4.0  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  0.0
Cu+2 + 2Cl- = CuCl2 
	-log_k	  0.16
	-delta_h 10.56 kcal
Cu+2 + 3Cl- = CuCl3-
	-log_k	  -2.29
	-delta_h 13.69 kcal
	-gamma  4.0  0.0
Cu+2 + 4Cl- = CuCl4-2
	-log_k	  -4.59
	-delta_h 17.78 kcal
	-gamma  5.0  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	0.0
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  0.0  0.0
Cu+2 + SO4-2 = CuSO4
	-log_k	2.31
	-delta_h 1.220	kcal
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
	-Vm  1.5844  -3.9128  7.2879  -2.6172  .2025 4
	-gamma  4.0  0.0
Zn+2 + 2 Cl- = ZnCl2
	-log_k	0.45
	-delta_h 8.5 kcal
	-Vm  5.0570  4.5665  3.9552  -2.9678  -.0010
Zn+2 + 3Cl- = ZnCl3-
	-log_k	0.5
	-delta_h 9.56 kcal
	-Vm  9.5417  15.5168  -.3487  -3.4205  1.2513
	-gamma  4.0  0.0
Zn+2 + 4Cl- = ZnCl4-2
	-log_k	0.2
	-delta_h 10.96 kcal
	-Vm  14.6628  28.0213  -5.2636  -3.9374  2.6662
	-gamma  5.0  0.0
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
Zn+2 + 2SO4-2 = Zn(SO4)2-2
	-log_k	3.28
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
Cd+2 + Cl- = CdCl+
	-log_k	1.98
	-delta_h 0.59 kcal
Cd+2 + 2 Cl- = CdCl2
	-log_k	2.6
	-delta_h 1.24 kcal
Cd+2 + 3 Cl- = CdCl3-
	-log_k	2.4
	-delta_h 3.9 kcal
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
Cd+2 + 2SO4-2 = Cd(SO4)2-2
	-log_k	3.5
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
Pb+2 + 2 Cl- = PbCl2
	-log_k	1.8
	-delta_h 1.08 kcal
	-Vm  6.5402  8.1879  2.5318  -3.1175  -.0300
Pb+2 + 3 Cl- = PbCl3-
	-log_k	1.7
	-delta_h 2.17 kcal
	-Vm  11.0396  19.1743  -1.7863  -3.5717  .7356
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
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
Calcite
	CaCO3 = CO3-2 + Ca+2
	-log_k	-8.48
	-delta_h -2.297 kcal
	-analytic	-171.9065	-0.077993	2839.319	71.595
	-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
	-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
	-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
	-analytical  84.68  0  -3066.1  -31.782 # 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-03  75 0 0 -1.79E-05  # 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
	-analytic	136.035	0.0	-7680.41	-48.595
	-Vm 51.9
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
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
Albite
	NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4
	-log_k	-18.002
	-delta_h 25.896 kcal
Anorthite
	CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4
	-log_k	-19.714
	-delta_h 11.580 kcal
K-feldspar
	KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4
	-log_k	-20.573
	-delta_h 30.820	kcal
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
Talc
	Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4
	-log_k	21.399
	-delta_h -46.352 kcal
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
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
Sepiolite
	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4
	-log_k	15.760
	-delta_h -10.700 kcal
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
Goethite
	FeOOH + 3 H+ = Fe+3 + 2 H2O
	-log_k	-1.0
	-delta_h	 -14.48 kcal
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
FeS(ppt)
	FeS + H+ = Fe+2 + HS-
	-log_k	-3.915
Mackinawite
	FeS + H+ = Fe+2 + HS-
	-log_k	-4.648
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 = Na+ + Cl-
	-log_k	   1.582
	-delta_h 0.918 kcal
	-Vm 27.1
CO2(g)
	CO2 = CO2
	-log_k	-1.468
	-delta_h -4.776 kcal
	-analytic  119.87356  2.185434e-2  -7337.8 -44.7652    669371
	-T_c  304.2 # critical T, K
	-P_c   72.80 # 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-003 0.0 0.0 2.0027e+005
	-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   -9.3114e+000    4.6473e-003   -4.9335e+001    1.4341e+000    1.2815e+005
	-T_c  33.2
	-P_c   12.80
	-Omega 0.225
N2(g)
	N2 = N2
	-log_k		 -3.1864
	-analytic -58.453 1.81800E-03  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 -9.7354e+001 -3.1576e-002 1.8285e+003 3.7440e+001 2.8560e+001
	-T_c  373.2
	-P_c  88.20
	-Omega 0.1
CH4(g)
	CH4 = CH4
	-log_k	   -2.8502
	-analytic -2.4027e+001 4.7146e-003 3.7227e+002 6.4264e+000 2.3362e+005
	-T_c  190.6
	-P_c   45.40
	-Omega 0.008
Amm(g)
	Amm = Amm
	-log_k	   1.7966
	-analytic -1.8758e+001 3.3670e-004 2.5113e+003 4.8619e+000 3.9192e+001
	-T_c  405.6
	-P_c   111.3
	-Omega 0.25
# redox-uncoupled gases
Oxg(g)
	Oxg = Oxg
	-analytic -7.5001 7.8981e-003 0.0 0.0 2.0027e+005
	-T_c  154.6 ; -P_c   49.80 ; -Omega 0.021
Hdg(g)
	Hdg = Hdg
	-analytic   -9.3114e+000    4.6473e-003   -4.9335e+001    1.4341e+000    1.2815e+005
	-T_c  33.2 ; -P_c   12.80 ; -Omega 0.225
Ntg(g)
	Ntg = Ntg
	-analytic -58.453 1.81800E-03  3199  17.909 -27460
	T_c  126.2 ; -P_c   33.50 ; -Omega 0.039
Mtg(g)
	Mtg = Mtg
	-analytic -2.4027e+001 4.7146e-003 3.7227e+002 6.4264e+000 2.3362e+005
	-T_c  190.6 ; -P_c   45.40 ; -Omega 0.008
H2Sg(g)
	H2Sg  =  H+ + HSg-
	-analytic -9.7354e+001 -3.1576e-002 1.8285e+003 3.7440e+001 2.8560e+001
	-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
Cerrusite	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	4.0	0.075

	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	0.0
	-delta_h  1.4	# Merriam & Thomas, 1956

# !!!!!
#	H+ + X- = HX
#	-log_k	1.0
#	-gamma	9.0	0.0

	AmmH+ + X- = AmmHX
	-log_k	0.6
	-gamma	2.5	0.0
	-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	5.0	0.0
	-delta_h  4.5	# Laudelout et al., 1968

	Mn+2 + 2X- = MnX2
	-log_k	0.52
	-gamma	6.0	0.0

	Fe+2 + 2X- = FeX2
	-log_k	0.44
	-gamma	6.0	0.0

	Cu+2 + 2X- = CuX2
	-log_k	0.6
	-gamma	6.0	0.0

	Zn+2 + 2X- = ZnX2
	-log_k	0.8
	-gamma	5.0	0.0

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

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

	Al+3 + 3X- = AlX3
	-log_k	0.41
	-gamma	9.0	0.0

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

	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 -17.6
# 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

RATES
#######
# Example of quartz kinetic rates block:
#KINETICS
#Quartz
#-m0  158.8	    # 90 % Qu
#-parms 23.13  1.5
#-step 3.1536e8 in 10
#-tol 1e-12

# Rate definition:
 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
 #2 rem  sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259)
 #4 rem  parm(1) = A (m2) recalc's to mol/s
 #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) * parm(2) * (m/m0)^0.67 * 10^-pk_w * (1 -  SR("Quartz"))
#			 Integrate...
  50 save moles * time
  -end

###########
#K-feldspar
###########
# 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
###########
# 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
########
# Example of KINETICS data block for calcite rate:
#	KINETICS 1
#	Calcite
#		-tol    1e-8
#		-m0	 3.e-3
#		-m	3.e-3
#		-parms	50	  0.6
Calcite
  -start
   1 rem	parm(1) = A/V, 1/dm	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 / (273.16 + tc) )
   40  k2 = 10^(2.84 - 2177.0 / (273.16 + tc) )
   50  if tc <= 25 then k3 = 10^(-5.86 - 317.0 / (273.16 + tc) )
   60  if tc > 25 then k3 = 10^(-1.1 - 1737.0 / (273.16 + tc) )
   70   t = 1
   80   if m0 > 0 then t = m/m0
   90   if t = 0 then t = 1
   100   moles = parm(1) * 0.1 * (t)^parm(2)
   110   moles = moles * (k1 * act("H+") + k2 * act("CO2") + k3 * act("H2O"))
   120   moles = moles * (1 - 10^(2/3*si_cc))
   130   moles = moles * time
   140  if (moles > m) then moles = m
   150 if (moles >= 0) then goto 200
   160  temp = tot("Ca")
   170  mc  = tot("C(4)")
   180  if mc < temp then temp = mc
   190  if -moles > temp then moles = -temp
   200 save moles
  -end

#######
#Pyrite
#######
# Example of KINETICS data block for pyrite rate:
#	KINETICS 1
#	Pyrite
#		-tol    1e-8
#		-m0	 5.e-4
#		-m	5.e-4
#		-parms -5.0	 0.1	 .5	 -0.11
Pyrite
  -start
   1 rem	parm(1) = log10(A/V, 1/dm)	parm(2) = exp for (m/m0)
   2 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
   30  rate = -10.19 + parm(1) + parm(3)*lm("O2") + parm(4)*lm("H+") + parm(2)*log10(m/m0)
   40  moles = 10^rate * time
   50 if (moles > m) then moles = m
   60 if (moles >= (mol("O2")/3.5)) then moles = mol("O2")/3.5
   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
   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, and Appelo., GCA 64, 1237

#
# 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

# 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 Wref b_Av 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 Born volume, calculated from Wref and the pressure dependence of the 
#     dielectric constant of water (f(P, T), see below).
#   z is charge of the solute species.
#   Av is the Debye-Hueckel limiting slope.
#   b_Av constrains the Debye-Hueckel slope: f(I^0.5) = I^0.5) / (1 + b_Av * DH_B * I^0.5),
#     b_Av = -gamma x for cations, = 0 for anions.
# Av (P, T) is calculated using the dielectric constant of water from Bradley and Pitzer, 1979, JPC 83, 1599,
#   and the compressibility of pure water.
# The density of pure water at water saturation pressure is calculated with eqn 2.6 from
#   Wagner and Pruss, 2002, J. Phys. Chem. Ref. Data 31, 387. At higher P,T with polynomials
#   interpolated from IAPWS table 3 (2007).
#
# Data for species' parameters, commented with ‘# supcrt modified’, were fitted from data
#   compiled by Laliberte, 2009, J. Chem. Eng. Data 54, 1725, + additions, see Appelo, Parkhurst and Post (in prep.)
# H+ has the reference volume of 0 at all P, T and I.
# For Cl-, parameters were obtained from densities of HCl solutions up to 176 oC, 1 - 280 atm.
# The numbers for cations were extracted from the densities of cation-Cl-solutions.
# Other anions and OH- then follow from the measured densities of cation-anion solutions.
# Water dissociation was fitted from Bandura and Lvov, 2006, J. Phys. Chem. Ref. Data, 35, 15, 0-200 oC, 1-2000 atm.
#                           --------------------
# If -Vm is not defined, the a-f values from -Millero a b c d e f (if available) will be used for calculating
#   Vm(t, I) = a + b * t + c * t^2 + z^2 / 2 * Av * I^0.5 + (d + e * t + f * t^2) * I
#   t is temperature in oC.
#
# redox-uncoupled gases have been added for H2 (Hdg), O2 (Oxg), CH4 (Mtg), N2 (Ntg),
#   H2S (H2Sg, species HSg-, etc.).
#
# =============================================================================================
# It remains the responsibility of the user to check the calculated results, for example with
#   measured solubilities as a function of (P, T).