Computing chemical properties

Computing chemical properties

Written by Allan Leal (ETH Zurich) on Jan 4th, 2022

You have now learned how to create a ChemicalSystem object and ChemicalState objects representing the chemical state of that system. We will now demonstrate how thermodynamic and chemical properties of the system, its phases, and constituting species can be calculated using class ChemicalProps.

Let’s start with a simple chemical system containing a single aqueous phase:

from reaktoro import *

db = PhreeqcDatabase("phreeqc.dat")

solution = AqueousPhase(speciate("H O Na Cl C"))

system = ChemicalSystem(db, solution)

Let’s create a chemical state for this system representing a 1 molal NaCl solution with 0.7 molal dissolved CO2:

state = ChemicalState(system)
state.temperature(60.0, "celsius")
state.pressure(15.0, "atm")
state.set("H2O", 1.0, "kg")
state.set("Na+", 1.0, "mol")
state.set("Cl-", 1.0, "mol")
state.set("CO2", 0.7, "mol")

equilibrate(state)

print(state)
+-----------------+-------------+------+
| Property        |       Value | Unit |
+-----------------+-------------+------+
| Temperature     |    333.1500 |    K |
| Pressure        |     15.1988 |  bar |
| Charge:         | -1.0371e-16 |  mol |
| Element Amount: |             |      |
| :: H            |  1.1101e+02 |  mol |
| :: C            |  7.0000e-01 |  mol |
| :: O            |  5.6906e+01 |  mol |
| :: Na           |  1.0000e+00 |  mol |
| :: Cl           |  1.0000e+00 |  mol |
| Species Amount: |             |      |
| :: CO3-2        |  4.9431e-11 |  mol |
| :: H+           |  7.1562e-04 |  mol |
| :: H2O          |  5.5506e+01 |  mol |
| :: CO2          |  6.9928e-01 |  mol |
| :: (CO2)2       |  1.0000e-16 |  mol |
| :: HCO3-        |  4.8462e-04 |  mol |
| :: CH4          |  1.0000e-16 |  mol |
| :: Cl-          |  1.0000e+00 |  mol |
| :: H2           |  1.0000e-16 |  mol |
| :: Na+          |  9.9977e-01 |  mol |
| :: NaCO3-       |  4.4527e-09 |  mol |
| :: NaHCO3       |  2.3098e-04 |  mol |
| :: OH-          |  1.3012e-10 |  mol |
| :: NaOH         |  1.0000e-16 |  mol |
| :: O2           |  1.0000e-16 |  mol |
+-----------------+-------------+------+

Note

We used the convenience method equilibrate above to quickly bring the ChemicalState object state into a state of chemical equilibrium. We will later learn how to use Reaktoro’s Gibbs energy minimization algorithm to perform a wide variety of chemical equilibrium calculations using class EquilibriumSolver together with class EquilibriumSpecs, which allows us to enforce different equilibrium constraints at equilibrium (e.g., fixed pH, pE, Eh, gas fugacity, enthalpy, internal energy, volume, etc.).

We have seen that class ChemicalState is not responsible for computing thermodynamic and chemical properties of the system. It’s primary use is for preparing initial states for chemical equilibrium/kinetics calculations and also to store the result of these computations.

Computing chemical properties of ChemicalSystem objects is a task for class ChemicalProps:

props = ChemicalProps(state)
print(props)
+----------------------------------------+--------------+-----------+
| Property                               |        Value |      Unit |
+----------------------------------------+--------------+-----------+
| Temperature                            |     333.1500 |         K |
| Pressure                               |      15.1988 |       bar |
| Volume                                 |   1.0595e-03 |        m3 |
| Gibbs Energy                           |  -73283.1995 |         J |
| Enthalpy                               |   -1608.0387 |         J |
| Entropy                                |     215.1438 |       J/K |
| Internal Energy                        |   -3218.3323 |         J |
| Helmholtz Energy                       |  -74893.4931 |         J |
| Charge                                 |  -1.0371e-16 |       mol |
| Element Amount:                        |              |           |
| :: H                                   |   1.1101e+02 |       mol |
| :: C                                   |   7.0000e-01 |       mol |
| :: O                                   |   5.6906e+01 |       mol |
| :: Na                                  |   1.0000e+00 |       mol |
| :: Cl                                  |   1.0000e+00 |       mol |
| Species Amount:                        |              |           |
| :: CO3-2                               |   4.9431e-11 |       mol |
| :: H+                                  |   7.1562e-04 |       mol |
| :: H2O                                 |   5.5506e+01 |       mol |
| :: CO2                                 |   6.9928e-01 |       mol |
| :: (CO2)2                              |   1.0000e-16 |       mol |
| :: HCO3-                               |   4.8462e-04 |       mol |
| :: CH4                                 |   1.0000e-16 |       mol |
| :: Cl-                                 |   1.0000e+00 |       mol |
| :: H2                                  |   1.0000e-16 |       mol |
| :: Na+                                 |   9.9977e-01 |       mol |
| :: NaCO3-                              |   4.4527e-09 |       mol |
| :: NaHCO3                              |   2.3098e-04 |       mol |
| :: OH-                                 |   1.3012e-10 |       mol |
| :: NaOH                                |   1.0000e-16 |       mol |
| :: O2                                  |   1.0000e-16 |       mol |
| Mole Fraction:                         |              |           |
| :: CO3-2                               |   8.4924e-13 |   mol/mol |
| :: H+                                  |   1.2295e-05 |   mol/mol |
| :: H2O                                 |   9.5360e-01 |   mol/mol |
| :: CO2                                 |   1.2014e-02 |   mol/mol |
| :: (CO2)2                              |   1.7180e-18 |   mol/mol |
| :: HCO3-                               |   8.3260e-06 |   mol/mol |
| :: CH4                                 |   1.7180e-18 |   mol/mol |
| :: Cl-                                 |   1.7180e-02 |   mol/mol |
| :: H2                                  |   1.7180e-18 |   mol/mol |
| :: Na+                                 |   1.7176e-02 |   mol/mol |
| :: NaCO3-                              |   7.6500e-11 |   mol/mol |
| :: NaHCO3                              |   3.9684e-06 |   mol/mol |
| :: OH-                                 |   2.2354e-12 |   mol/mol |
| :: NaOH                                |   1.7180e-18 |   mol/mol |
| :: O2                                  |   1.7180e-18 |   mol/mol |
| Activity Coefficient:                  |              |           |
| :: CO3-2                               |       1.0000 |         - |
| :: H+                                  |       1.0000 |         - |
| :: H2O                                 |       1.0000 |         - |
| :: CO2                                 |       1.0000 |         - |
| :: (CO2)2                              |       1.0000 |         - |
| :: HCO3-                               |       1.0000 |         - |
| :: CH4                                 |       1.0000 |         - |
| :: Cl-                                 |       1.0000 |         - |
| :: H2                                  |       1.0000 |         - |
| :: Na+                                 |       1.0000 |         - |
| :: NaCO3-                              |       1.0000 |         - |
| :: NaHCO3                              |       1.0000 |         - |
| :: OH-                                 |       1.0000 |         - |
| :: NaOH                                |       1.0000 |         - |
| :: O2                                  |       1.0000 |         - |
| Activity:                              |              |           |
| :: CO3-2                               |   4.9434e-11 |         - |
| :: H+                                  |   7.1565e-04 |         - |
| :: H2O                                 |   9.5360e-01 |         - |
| :: CO2                                 |   6.9932e-01 |         - |
| :: (CO2)2                              |   1.0001e-16 |         - |
| :: HCO3-                               |   4.8465e-04 |         - |
| :: CH4                                 |   1.0001e-16 |         - |
| :: Cl-                                 |   1.0001e+00 |         - |
| :: H2                                  |   1.0001e-16 |         - |
| :: Na+                                 |   9.9982e-01 |         - |
| :: NaCO3-                              |   4.4530e-09 |         - |
| :: NaHCO3                              |   2.3100e-04 |         - |
| :: OH-                                 |   1.3012e-10 |         - |
| :: NaOH                                |   1.0001e-16 |         - |
| :: O2                                  |   1.0001e-16 |         - |
| lg(Activity):                          |              |           |
| :: CO3-2                               |     -10.3060 |         - |
| :: H+                                  |      -3.1453 |         - |
| :: H2O                                 |      -0.0206 |         - |
| :: CO2                                 |      -0.1553 |         - |
| :: (CO2)2                              |     -16.0000 |         - |
| :: HCO3-                               |      -3.3146 |         - |
| :: CH4                                 |     -16.0000 |         - |
| :: Cl-                                 |       0.0000 |         - |
| :: H2                                  |     -16.0000 |         - |
| :: Na+                                 |      -0.0001 |         - |
| :: NaCO3-                              |      -8.3513 |         - |
| :: NaHCO3                              |      -3.6364 |         - |
| :: OH-                                 |      -9.8856 |         - |
| :: NaOH                                |     -16.0000 |         - |
| :: O2                                  |     -16.0000 |         - |
| ln(Activity):                          |              |           |
| :: CO3-2                               |     -23.7304 |         - |
| :: H+                                  |      -7.2423 |         - |
| :: H2O                                 |      -0.0475 |         - |
| :: CO2                                 |      -0.3576 |         - |
| :: (CO2)2                              |     -36.8413 |         - |
| :: HCO3-                               |      -7.6321 |         - |
| :: CH4                                 |     -36.8413 |         - |
| :: Cl-                                 |       0.0001 |         - |
| :: H2                                  |     -36.8413 |         - |
| :: Na+                                 |      -0.0002 |         - |
| :: NaCO3-                              |     -19.2297 |         - |
| :: NaHCO3                              |      -8.3731 |         - |
| :: OH-                                 |     -22.7625 |         - |
| :: NaOH                                |     -36.8413 |         - |
| :: O2                                  |     -36.8413 |         - |
| Chemical Potential:                    |              |           |
| :: CO3-2                               |  -6.5732e+04 |     J/mol |
| :: H+                                  |  -2.0061e+04 |     J/mol |
| :: H2O                                 |  -1.3159e+02 |     J/mol |
| :: CO2                                 |  -1.0572e+05 |     J/mol |
| :: (CO2)2                              |  -9.3478e+04 |     J/mol |
| :: HCO3-                               |  -8.5793e+04 |     J/mol |
| :: CH4                                 |  -3.3388e+05 |     J/mol |
| :: Cl-                                 |   1.4826e-01 |     J/mol |
| :: H2                                  |  -8.1054e+04 |     J/mol |
| :: Na+                                 |  -4.9164e-01 |     J/mol |
| :: NaCO3-                              |  -6.5733e+04 |     J/mol |
| :: NaHCO3                              |  -8.5794e+04 |     J/mol |
| :: OH-                                 |   1.9929e+04 |     J/mol |
| :: NaOH                                |   4.4719e+04 |     J/mol |
| :: O2                                  |   3.8077e+05 |     J/mol |
| Standard Volume:                       |              |           |
| :: CO3-2                               |  -6.1952e-06 |    m3/mol |
| :: H+                                  |   0.0000e+00 |    m3/mol |
| :: H2O                                 |   1.8313e-05 |    m3/mol |
| :: CO2                                 |   3.6172e-05 |    m3/mol |
| :: (CO2)2                              |   7.2345e-05 |    m3/mol |
| :: HCO3-                               |   2.5755e-05 |    m3/mol |
| :: CH4                                 |   3.8026e-05 |    m3/mol |
| :: Cl-                                 |   1.8020e-05 |    m3/mol |
| :: H2                                  |   2.8575e-05 |    m3/mol |
| :: Na+                                 |  -2.8611e-07 |    m3/mol |
| :: NaCO3-                              |  -3.3940e-08 |    m3/mol |
| :: NaHCO3                              |   1.8033e-06 |    m3/mol |
| :: OH-                                 |  -4.0289e-06 |    m3/mol |
| :: NaOH                                |   0.0000e+00 |    m3/mol |
| :: O2                                  |   3.2345e-05 |    m3/mol |
| Standard Gibbs Energy (formation):     |              |           |
| :: CO3-2                               |       0.0000 |     J/mol |
| :: H+                                  |       0.0000 |     J/mol |
| :: H2O                                 |       0.0000 |     J/mol |
| :: CO2                                 | -104731.9357 |     J/mol |
| :: (CO2)2                              |    8571.5369 |     J/mol |
| :: HCO3-                               |  -64652.6517 |     J/mol |
| :: CH4                                 | -231833.2343 |     J/mol |
| :: Cl-                                 |       0.0000 |     J/mol |
| :: H2                                  |   20995.4280 |     J/mol |
| :: Na+                                 |       0.0000 |     J/mol |
| :: NaCO3-                              |  -12467.2650 |     J/mol |
| :: NaHCO3                              |  -62600.5418 |     J/mol |
| :: OH-                                 |   82980.7446 |     J/mol |
| :: NaOH                                |  146767.6219 |     J/mol |
| :: O2                                  |  482814.9297 |     J/mol |
| Standard Enthalpy (formation):         |              |           |
| :: CO3-2                               |       0.0000 |     J/mol |
| :: H+                                  |       0.0000 |     J/mol |
| :: H2O                                 |       0.0000 |     J/mol |
| :: CO2                                 |   -2293.2260 |     J/mol |
| :: (CO2)2                              |   20161.2019 |     J/mol |
| :: HCO3-                               |   -4817.6851 |     J/mol |
| :: CH4                                 | -255246.5139 |     J/mol |
| :: Cl-                                 |       0.0000 |     J/mol |
| :: H2                                  |   -7319.1204 |     J/mol |
| :: Na+                                 |       0.0000 |     J/mol |
| :: NaCO3-                              |   37288.5859 |     J/mol |
| :: NaHCO3                              |   -9035.2563 |     J/mol |
| :: OH-                                 |   49831.0148 |     J/mol |
| :: NaOH                                |   49837.1359 |     J/mol |
| :: O2                                  |  563955.2885 |     J/mol |
| Standard Entropy (formation):          |              |           |
| :: CO3-2                               |       0.0000 | J/(mol*K) |
| :: H+                                  |       0.0000 | J/(mol*K) |
| :: H2O                                 |       0.0000 | J/(mol*K) |
| :: CO2                                 |     307.4852 | J/(mol*K) |
| :: (CO2)2                              |      34.7881 | J/(mol*K) |
| :: HCO3-                               |     179.6037 | J/(mol*K) |
| :: CH4                                 |     -70.2785 | J/(mol*K) |
| :: Cl-                                 |       0.0000 | J/(mol*K) |
| :: H2                                  |     -84.9904 | J/(mol*K) |
| :: Na+                                 |       0.0000 | J/(mol*K) |
| :: NaCO3-                              |     149.3497 | J/(mol*K) |
| :: NaHCO3                              |     160.7843 | J/(mol*K) |
| :: OH-                                 |     -99.5039 | J/(mol*K) |
| :: NaOH                                |    -290.9515 | J/(mol*K) |
| :: O2                                  |     243.5550 | J/(mol*K) |
| Standard Internal Energy (formation):  |              |           |
| :: CO3-2                               |       9.4159 |     J/mol |
| :: H+                                  |       0.0000 |     J/mol |
| :: H2O                                 |     -27.8329 |     J/mol |
| :: CO2                                 |   -2348.2034 |     J/mol |
| :: (CO2)2                              |   20051.2471 |     J/mol |
| :: HCO3-                               |   -4856.8299 |     J/mol |
| :: CH4                                 | -255304.3088 |     J/mol |
| :: Cl-                                 |     -27.3876 |     J/mol |
| :: H2                                  |   -7362.5514 |     J/mol |
| :: Na+                                 |       0.4349 |     J/mol |
| :: NaCO3-                              |   37288.6375 |     J/mol |
| :: NaHCO3                              |   -9037.9971 |     J/mol |
| :: OH-                                 |   49837.1383 |     J/mol |
| :: NaOH                                |   49837.1359 |     J/mol |
| :: O2                                  |  563906.1280 |     J/mol |
| Standard Helmholtz Energy (formation): |              |           |
| :: CO3-2                               |       9.4159 |     J/mol |
| :: H+                                  |       0.0000 |     J/mol |
| :: H2O                                 |     -27.8329 |     J/mol |
| :: CO2                                 | -104786.9131 |     J/mol |
| :: (CO2)2                              |    8461.5821 |     J/mol |
| :: HCO3-                               |  -64691.7965 |     J/mol |
| :: CH4                                 | -231891.0293 |     J/mol |
| :: Cl-                                 |     -27.3876 |     J/mol |
| :: H2                                  |   20951.9971 |     J/mol |
| :: Na+                                 |       0.4349 |     J/mol |
| :: NaCO3-                              |  -12467.2134 |     J/mol |
| :: NaHCO3                              |  -62603.2826 |     J/mol |
| :: OH-                                 |   82986.8680 |     J/mol |
| :: NaOH                                |  146767.6219 |     J/mol |
| :: O2                                  |  482765.7692 |     J/mol |
| Standard Heat Capacity (constant P):   |              |           |
| :: CO3-2                               |       0.0000 | J/(mol*K) |
| :: H+                                  |       0.0000 | J/(mol*K) |
| :: H2O                                 |       0.0000 | J/(mol*K) |
| :: CO2                                 |     589.5805 | J/(mol*K) |
| :: (CO2)2                              |    -131.3884 | J/(mol*K) |
| :: HCO3-                               |     285.7657 | J/(mol*K) |
| :: CH4                                 |       0.0000 | J/(mol*K) |
| :: Cl-                                 |       0.0000 | J/(mol*K) |
| :: H2                                  |       0.0000 | J/(mol*K) |
| :: Na+                                 |       0.0000 | J/(mol*K) |
| :: NaCO3-                              |       0.0000 | J/(mol*K) |
| :: NaHCO3                              |     285.7657 | J/(mol*K) |
| :: OH-                                 |    -184.8499 | J/(mol*K) |
| :: NaOH                                |    -184.8499 | J/(mol*K) |
| :: O2                                  |       0.0000 | J/(mol*K) |
| Standard Heat Capacity (constant V):   |              |           |
| :: CO3-2                               |       0.0000 | J/(mol*K) |
| :: H+                                  |       0.0000 | J/(mol*K) |
| :: H2O                                 |       0.0000 | J/(mol*K) |
| :: CO2                                 |     589.5805 | J/(mol*K) |
| :: (CO2)2                              |    -131.3884 | J/(mol*K) |
| :: HCO3-                               |     285.7657 | J/(mol*K) |
| :: CH4                                 |       0.0000 | J/(mol*K) |
| :: Cl-                                 |       0.0000 | J/(mol*K) |
| :: H2                                  |       0.0000 | J/(mol*K) |
| :: Na+                                 |       0.0000 | J/(mol*K) |
| :: NaCO3-                              |       0.0000 | J/(mol*K) |
| :: NaHCO3                              |     285.7657 | J/(mol*K) |
| :: OH-                                 |    -184.8499 | J/(mol*K) |
| :: NaOH                                |    -184.8499 | J/(mol*K) |
| :: O2                                  |       0.0000 | J/(mol*K) |
+----------------------------------------+--------------+-----------+

By default, when defining a chemical system using AqueousPhase, GaseousPhase, LiquidPhase, SolidPhase, MineralPhase, CondensedPhase, IonExchangePhase, etc., these objects are created with ideal activity models. That’s why you should see unit activity coefficients above for all species.

We will learn later how to specify more sophisticated and accurate activity models for each phase, but out of curiosity, we will define Pitzer’s activity model from Harvie et al. [1984], Harvie and Weare [1980]. Let’s also consider a gaseous phase and some mineral phases. For the gaseous phase, we shall use Peng-Robinson’s equation of state [Peng and Robinson, 1976] as its activity model.

We will need to reconstruct the ChemicalSystem object, as well as the ChemicalState and ChemicalProps objects:

solution = AqueousPhase(speciate("H O Na Cl C Ca Si"))
solution.setActivityModel(ActivityModelPitzerHMW())

gases = GaseousPhase()
gases.setActivityModel(ActivityModelPengRobinson())

minerals = MineralPhases()

system = ChemicalSystem(db, solution, gases, minerals)

state = ChemicalState(system)
state.temperature(60.0, "celsius")
state.pressure(15.0, "atm")
state.set("H2O"    , 1.0, "kg")
state.set("Na+"    , 1.0, "mol")
state.set("Cl-"    , 1.0, "mol")
state.set("CO2"    , 0.7, "mol")
state.set("Calcite", 1.0, "g")
state.set("Quartz" , 1.0, "g")

equilibrate(state)

props = ChemicalProps(state)

print(props)
+----------------------------------------+--------------+-----------+
| Property                               |        Value |      Unit |
+----------------------------------------+--------------+-----------+
| Temperature                            |     333.1500 |         K |
| Pressure                               |      15.1988 |       bar |
| Volume                                 |   1.9023e-03 |        m3 |
| Gibbs Energy                           |  -79641.1634 |         J |
| Enthalpy                               |    5010.7647 |         J |
| Entropy                                |     254.0955 |       J/K |
| Internal Energy                        |    2119.5804 |         J |
| Helmholtz Energy                       |  -82532.3478 |         J |
| Charge                                 |  -2.1583e-16 |       mol |
| Element Amount:                        |              |           |
| :: H                                   |   1.1101e+02 |       mol |
| :: C                                   |   7.0999e-01 |       mol |
| :: O                                   |   5.6969e+01 |       mol |
| :: Na                                  |   1.0000e+00 |       mol |
| :: Si                                  |   1.6643e-02 |       mol |
| :: Cl                                  |   1.0000e+00 |       mol |
| :: Ca                                  |   9.9909e-03 |       mol |
| Species Amount:                        |              |           |
| :: CO3-2                               |   6.4457e-07 |       mol |
| :: H+                                  |   1.5046e-05 |       mol |
| :: H2O                                 |   5.5488e+01 |       mol |
| :: CO2                                 |   1.9417e-01 |       mol |
| :: (CO2)2                              |   1.0000e-16 |       mol |
| :: HCO3-                               |   1.6436e-02 |       mol |
| :: CH4                                 |   1.0000e-16 |       mol |
| :: Ca+2                                |   9.4343e-03 |       mol |
| :: CaCO3                               |   3.9702e-07 |       mol |
| :: CaHCO3+                             |   5.5623e-04 |       mol |
| :: CaOH+                               |   4.6043e-11 |       mol |
| :: Cl-                                 |   1.0000e+00 |       mol |
| :: H2                                  |   1.0000e-16 |       mol |
| :: H4SiO4                              |   2.8143e-04 |       mol |
| :: H2SiO4-2                            |   1.1051e-14 |       mol |
| :: H3SiO4-                             |   2.0560e-08 |       mol |
| :: Na+                                 |   9.9700e-01 |       mol |
| :: NaCO3-                              |   7.5589e-06 |       mol |
| :: NaHCO3                              |   2.9875e-03 |       mol |
| :: OH-                                 |   1.3299e-08 |       mol |
| :: NaOH                                |   1.0000e-16 |       mol |
| :: O2                                  |   1.0000e-16 |       mol |
| :: CH4(g)                              |   1.0000e-16 |       mol |
| :: CO2(g)                              |   4.9583e-01 |       mol |
| :: H2(g)                               |   1.0000e-16 |       mol |
| :: H2O(g)                              |   7.3490e-03 |       mol |
| :: O2(g)                               |   1.0000e-16 |       mol |
| :: Aragonite :: CaCO3                  |   1.0000e-16 |       mol |
| :: Calcite :: CaCO3                    |   1.0000e-16 |       mol |
| :: Chalcedony :: SiO2                  |   1.3099e-16 |       mol |
| :: Halite :: NaCl                      |   1.0000e-16 |       mol |
| :: Quartz :: SiO2                      |   1.6362e-02 |       mol |
| :: SiO2(a)                             |   1.0000e-16 |       mol |
| Mole Fraction:                         |              |           |
| :: CO3-2                               |   1.1169e-08 |   mol/mol |
| :: H+                                  |   2.6072e-07 |   mol/mol |
| :: H2O                                 |   9.6152e-01 |   mol/mol |
| :: CO2                                 |   3.3647e-03 |   mol/mol |
| :: (CO2)2                              |   1.7328e-18 |   mol/mol |
| :: HCO3-                               |   2.8481e-04 |   mol/mol |
| :: CH4                                 |   1.7328e-18 |   mol/mol |
| :: Ca+2                                |   1.6348e-04 |   mol/mol |
| :: CaCO3                               |   6.8797e-09 |   mol/mol |
| :: CaHCO3+                             |   9.6385e-06 |   mol/mol |
| :: CaOH+                               |   7.9784e-13 |   mol/mol |
| :: Cl-                                 |   1.7328e-02 |   mol/mol |
| :: H2                                  |   1.7328e-18 |   mol/mol |
| :: H4SiO4                              |   4.8767e-06 |   mol/mol |
| :: H2SiO4-2                            |   1.9149e-16 |   mol/mol |
| :: H3SiO4-                             |   3.5626e-10 |   mol/mol |
| :: Na+                                 |   1.7276e-02 |   mol/mol |
| :: NaCO3-                              |   1.3098e-07 |   mol/mol |
| :: NaHCO3                              |   5.1767e-05 |   mol/mol |
| :: OH-                                 |   2.3046e-10 |   mol/mol |
| :: NaOH                                |   1.7328e-18 |   mol/mol |
| :: O2                                  |   1.7328e-18 |   mol/mol |
| :: CH4(g)                              |   1.9874e-16 |   mol/mol |
| :: CO2(g)                              |   9.8539e-01 |   mol/mol |
| :: H2(g)                               |   1.9874e-16 |   mol/mol |
| :: H2O(g)                              |   1.4605e-02 |   mol/mol |
| :: O2(g)                               |   1.9874e-16 |   mol/mol |
| :: Aragonite :: CaCO3                  |   1.0000e+00 |   mol/mol |
| :: Calcite :: CaCO3                    |   1.0000e+00 |   mol/mol |
| :: Chalcedony :: SiO2                  |   1.0000e+00 |   mol/mol |
| :: Halite :: NaCl                      |   1.0000e+00 |   mol/mol |
| :: Quartz :: SiO2                      |   1.0000e+00 |   mol/mol |
| :: SiO2(a)                             |   1.0000e+00 |   mol/mol |
| Activity Coefficient:                  |              |           |
| :: CO3-2                               |       0.0883 |         - |
| :: H+                                  |       0.8032 |         - |
| :: H2O                                 |       1.0008 |         - |
| :: CO2                                 |       1.1730 |         - |
| :: (CO2)2                              |       1.0000 |         - |
| :: HCO3-                               |       0.5737 |         - |
| :: CH4                                 |       1.0000 |         - |
| :: Ca+2                                |       0.1662 |         - |
| :: CaCO3                               |       1.0000 |         - |
| :: CaHCO3+                             |       0.4498 |         - |
| :: CaOH+                               |       0.4498 |         - |
| :: Cl-                                 |       0.6534 |         - |
| :: H2                                  |       1.0000 |         - |
| :: H4SiO4                              |       1.0000 |         - |
| :: H2SiO4-2                            |       0.0306 |         - |
| :: H3SiO4-                             |       0.4510 |         - |
| :: Na+                                 |       0.6663 |         - |
| :: NaCO3-                              |       0.4510 |         - |
| :: NaHCO3                              |       1.0000 |         - |
| :: OH-                                 |       0.5843 |         - |
| :: NaOH                                |       1.0000 |         - |
| :: O2                                  |       1.0000 |         - |
| :: CH4(g)                              |       0.9849 |         - |
| :: CO2(g)                              |       0.9424 |         - |
| :: H2(g)                               |       1.0518 |         - |
| :: H2O(g)                              |       0.8560 |         - |
| :: O2(g)                               |       1.0118 |         - |
| :: Aragonite :: CaCO3                  |       1.0000 |         - |
| :: Calcite :: CaCO3                    |       1.0000 |         - |
| :: Chalcedony :: SiO2                  |       1.0000 |         - |
| :: Halite :: NaCl                      |       1.0000 |         - |
| :: Quartz :: SiO2                      |       1.0000 |         - |
| :: SiO2(a)                             |       1.0000 |         - |
| Activity:                              |              |           |
| :: CO3-2                               |   5.6962e-08 |         - |
| :: H+                                  |   1.2089e-05 |         - |
| :: H2O                                 |   9.6232e-01 |         - |
| :: CO2                                 |   2.2785e-01 |         - |
| :: (CO2)2                              |   1.0004e-16 |         - |
| :: HCO3-                               |   9.4333e-03 |         - |
| :: CH4                                 |   1.0004e-16 |         - |
| :: Ca+2                                |   1.5682e-03 |         - |
| :: CaCO3                               |   3.9717e-07 |         - |
| :: CaHCO3+                             |   2.5026e-04 |         - |
| :: CaOH+                               |   2.0716e-11 |         - |
| :: Cl-                                 |   6.5368e-01 |         - |
| :: H2                                  |   1.0004e-16 |         - |
| :: H4SiO4                              |   2.8153e-04 |         - |
| :: H2SiO4-2                            |   3.3802e-16 |         - |
| :: H3SiO4-                             |   9.2765e-09 |         - |
| :: Na+                                 |   6.6457e-01 |         - |
| :: NaCO3-                              |   3.4106e-06 |         - |
| :: NaHCO3                              |   2.9885e-03 |         - |
| :: OH-                                 |   7.7737e-09 |         - |
| :: NaOH                                |   1.0004e-16 |         - |
| :: O2                                  |   1.0004e-16 |         - |
| :: CH4(g)                              |   2.9748e-15 |         - |
| :: CO2(g)                              |   1.4114e+01 |         - |
| :: H2(g)                               |   3.1770e-15 |         - |
| :: H2O(g)                              |   1.9002e-01 |         - |
| :: O2(g)                               |   3.0563e-15 |         - |
| :: Aragonite :: CaCO3                  |   1.0000e+00 |         - |
| :: Calcite :: CaCO3                    |   1.0000e+00 |         - |
| :: Chalcedony :: SiO2                  |   1.0000e+00 |         - |
| :: Halite :: NaCl                      |   1.0000e+00 |         - |
| :: Quartz :: SiO2                      |   1.0000e+00 |         - |
| :: SiO2(a)                             |   1.0000e+00 |         - |
| lg(Activity):                          |              |           |
| :: CO3-2                               |      -7.2444 |         - |
| :: H+                                  |      -4.9176 |         - |
| :: H2O                                 |      -0.0167 |         - |
| :: CO2                                 |      -0.6424 |         - |
| :: (CO2)2                              |     -15.9998 |         - |
| :: HCO3-                               |      -2.0253 |         - |
| :: CH4                                 |     -15.9998 |         - |
| :: Ca+2                                |      -2.8046 |         - |
| :: CaCO3                               |      -6.4010 |         - |
| :: CaHCO3+                             |      -3.6016 |         - |
| :: CaOH+                               |     -10.6837 |         - |
| :: Cl-                                 |      -0.1846 |         - |
| :: H2                                  |     -15.9998 |         - |
| :: H4SiO4                              |      -3.5505 |         - |
| :: H2SiO4-2                            |     -15.4711 |         - |
| :: H3SiO4-                             |      -8.0326 |         - |
| :: Na+                                 |      -0.1775 |         - |
| :: NaCO3-                              |      -5.4672 |         - |
| :: NaHCO3                              |      -2.5245 |         - |
| :: OH-                                 |      -8.1094 |         - |
| :: NaOH                                |     -15.9998 |         - |
| :: O2                                  |     -15.9998 |         - |
| :: CH4(g)                              |     -14.5265 |         - |
| :: CO2(g)                              |       1.1496 |         - |
| :: H2(g)                               |     -14.4980 |         - |
| :: H2O(g)                              |      -0.7212 |         - |
| :: O2(g)                               |     -14.5148 |         - |
| :: Aragonite :: CaCO3                  |       0.0000 |         - |
| :: Calcite :: CaCO3                    |       0.0000 |         - |
| :: Chalcedony :: SiO2                  |       0.0000 |         - |
| :: Halite :: NaCl                      |       0.0000 |         - |
| :: Quartz :: SiO2                      |       0.0000 |         - |
| :: SiO2(a)                             |       0.0000 |         - |
| ln(Activity):                          |              |           |
| :: CO3-2                               |     -16.6809 |         - |
| :: H+                                  |     -11.3232 |         - |
| :: H2O                                 |      -0.0384 |         - |
| :: CO2                                 |      -1.4791 |         - |
| :: (CO2)2                              |     -36.8410 |         - |
| :: HCO3-                               |      -4.6635 |         - |
| :: CH4                                 |     -36.8410 |         - |
| :: Ca+2                                |      -6.4579 |         - |
| :: CaCO3                               |     -14.7389 |         - |
| :: CaHCO3+                             |      -8.2930 |         - |
| :: CaOH+                               |     -24.6001 |         - |
| :: Cl-                                 |      -0.4251 |         - |
| :: H2                                  |     -36.8410 |         - |
| :: H4SiO4                              |      -8.1753 |         - |
| :: H2SiO4-2                            |     -35.6234 |         - |
| :: H3SiO4-                             |     -18.4958 |         - |
| :: Na+                                 |      -0.4086 |         - |
| :: NaCO3-                              |     -12.5886 |         - |
| :: NaHCO3                              |      -5.8130 |         - |
| :: OH-                                 |     -18.6725 |         - |
| :: NaOH                                |     -36.8410 |         - |
| :: O2                                  |     -36.8410 |         - |
| :: CH4(g)                              |     -33.4486 |         - |
| :: CO2(g)                              |       2.6472 |         - |
| :: H2(g)                               |     -33.3828 |         - |
| :: H2O(g)                              |      -1.6606 |         - |
| :: O2(g)                               |     -33.4216 |         - |
| :: Aragonite :: CaCO3                  |       0.0000 |         - |
| :: Calcite :: CaCO3                    |       0.0000 |         - |
| :: Chalcedony :: SiO2                  |       0.0000 |         - |
| :: Halite :: NaCl                      |       0.0000 |         - |
| :: Quartz :: SiO2                      |       0.0000 |         - |
| :: SiO2(a)                             |       0.0000 |         - |
| Chemical Potential:                    |              |           |
| :: CO3-2                               |  -4.6205e+04 |     J/mol |
| :: H+                                  |  -3.1365e+04 |     J/mol |
| :: H2O                                 |  -1.0640e+02 |     J/mol |
| :: CO2                                 |  -1.0883e+05 |     J/mol |
| :: (CO2)2                              |  -9.3477e+04 |     J/mol |
| :: HCO3-                               |  -7.7570e+04 |     J/mol |
| :: CH4                                 |  -3.3388e+05 |     J/mol |
| :: Ca+2                                |  -1.7888e+04 |     J/mol |
| :: CaCO3                               |  -6.4093e+04 |     J/mol |
| :: CaHCO3+                             |  -9.5458e+04 |     J/mol |
| :: CaOH+                               |   1.3371e+04 |     J/mol |
| :: Cl-                                 |  -1.1776e+03 |     J/mol |
| :: H2                                  |  -8.1053e+04 |     J/mol |
| :: H4SiO4                              |  -2.2645e+04 |     J/mol |
| :: H2SiO4-2                            |   4.0085e+04 |     J/mol |
| :: H3SiO4-                             |   8.7198e+03 |     J/mol |
| :: Na+                                 |  -1.1319e+03 |     J/mol |
| :: NaCO3-                              |  -4.7337e+04 |     J/mol |
| :: NaHCO3                              |  -7.8702e+04 |     J/mol |
| :: OH-                                 |   3.1259e+04 |     J/mol |
| :: NaOH                                |   4.4719e+04 |     J/mol |
| :: O2                                  |   3.8077e+05 |     J/mol |
| :: CH4(g)                              |  -3.4361e+05 |     J/mol |
| :: CO2(g)                              |  -1.0883e+05 |     J/mol |
| :: H2(g)                               |  -9.1534e+04 |     J/mol |
| :: H2O(g)                              |  -1.0640e+02 |     J/mol |
| :: O2(g)                               |   3.7065e+05 |     J/mol |
| :: Aragonite :: CaCO3                  |  -5.5008e+04 |     J/mol |
| :: Calcite :: CaCO3                    |  -5.5777e+04 |     J/mol |
| :: Chalcedony :: SiO2                  |  -2.0318e+04 |     J/mol |
| :: Halite :: NaCl                      |   1.0188e+04 |     J/mol |
| :: Quartz :: SiO2                      |  -2.2432e+04 |     J/mol |
| :: SiO2(a)                             |  -1.5672e+04 |     J/mol |
| Standard Volume:                       |              |           |
| :: CO3-2                               |  -6.1952e-06 |    m3/mol |
| :: H+                                  |   0.0000e+00 |    m3/mol |
| :: H2O                                 |   1.8313e-05 |    m3/mol |
| :: CO2                                 |   3.6172e-05 |    m3/mol |
| :: (CO2)2                              |   7.2345e-05 |    m3/mol |
| :: HCO3-                               |   2.5755e-05 |    m3/mol |
| :: CH4                                 |   3.8026e-05 |    m3/mol |
| :: Ca+2                                |  -1.8436e-05 |    m3/mol |
| :: CaCO3                               |  -1.4421e-05 |    m3/mol |
| :: CaHCO3+                             |   1.0414e-05 |    m3/mol |
| :: CaOH+                               |   0.0000e+00 |    m3/mol |
| :: Cl-                                 |   1.8020e-05 |    m3/mol |
| :: H2                                  |   2.8575e-05 |    m3/mol |
| :: H4SiO4                              |   5.0079e-05 |    m3/mol |
| :: H2SiO4-2                            |   0.0000e+00 |    m3/mol |
| :: H3SiO4-                             |   2.7940e-05 |    m3/mol |
| :: Na+                                 |  -2.8611e-07 |    m3/mol |
| :: NaCO3-                              |  -3.3940e-08 |    m3/mol |
| :: NaHCO3                              |   1.8033e-06 |    m3/mol |
| :: OH-                                 |  -4.0289e-06 |    m3/mol |
| :: NaOH                                |   0.0000e+00 |    m3/mol |
| :: O2                                  |   3.2345e-05 |    m3/mol |
| :: CH4(g)                              |   0.0000e+00 |    m3/mol |
| :: CO2(g)                              |   0.0000e+00 |    m3/mol |
| :: H2(g)                               |   0.0000e+00 |    m3/mol |
| :: H2O(g)                              |   0.0000e+00 |    m3/mol |
| :: O2(g)                               |   0.0000e+00 |    m3/mol |
| :: Aragonite :: CaCO3                  |   3.4040e-05 |    m3/mol |
| :: Calcite :: CaCO3                    |   3.6900e-05 |    m3/mol |
| :: Chalcedony :: SiO2                  |   2.3100e-05 |    m3/mol |
| :: Halite :: NaCl                      |   2.7100e-05 |    m3/mol |
| :: Quartz :: SiO2                      |   2.2670e-05 |    m3/mol |
| :: SiO2(a)                             |   0.0000e+00 |    m3/mol |
| Standard Gibbs Energy (formation):     |              |           |
| :: CO3-2                               |       0.0000 |     J/mol |
| :: H+                                  |       0.0000 |     J/mol |
| :: H2O                                 |       0.0000 |     J/mol |
| :: CO2                                 | -104731.9357 |     J/mol |
| :: (CO2)2                              |    8571.5369 |     J/mol |
| :: HCO3-                               |  -64652.6517 |     J/mol |
| :: CH4                                 | -231833.2343 |     J/mol |
| :: Ca+2                                |       0.0000 |     J/mol |
| :: CaCO3                               |  -23267.2338 |     J/mol |
| :: CaHCO3+                             |  -72487.1060 |     J/mol |
| :: CaOH+                               |   81511.9822 |     J/mol |
| :: Cl-                                 |       0.0000 |     J/mol |
| :: H2                                  |   20995.4280 |     J/mol |
| :: H4SiO4                              |       0.0000 |     J/mol |
| :: H2SiO4-2                            |  138760.3025 |     J/mol |
| :: H3SiO4-                             |   59952.3778 |     J/mol |
| :: Na+                                 |       0.0000 |     J/mol |
| :: NaCO3-                              |  -12467.2650 |     J/mol |
| :: NaHCO3                              |  -62600.5418 |     J/mol |
| :: OH-                                 |   82980.7446 |     J/mol |
| :: NaOH                                |  146767.6219 |     J/mol |
| :: O2                                  |  482814.9297 |     J/mol |
| :: CH4(g)                              | -250961.1974 |     J/mol |
| :: CO2(g)                              | -116161.4781 |     J/mol |
| :: H2(g)                               |     934.7448 |     J/mol |
| :: H2O(g)                              |    4493.4446 |     J/mol |
| :: O2(g)                               |  463223.8569 |     J/mol |
| :: Aragonite :: CaCO3                  |  -55008.0255 |     J/mol |
| :: Calcite :: CaCO3                    |  -55777.1673 |     J/mol |
| :: Chalcedony :: SiO2                  |  -20317.7313 |     J/mol |
| :: Halite :: NaCl                      |   10187.6907 |     J/mol |
| :: Quartz :: SiO2                      |  -22432.4010 |     J/mol |
| :: SiO2(a)                             |  -15672.2009 |     J/mol |
| Standard Enthalpy (formation):         |              |           |
| :: CO3-2                               |       0.0000 |     J/mol |
| :: H+                                  |       0.0000 |     J/mol |
| :: H2O                                 |       0.0000 |     J/mol |
| :: CO2                                 |   -2293.2260 |     J/mol |
| :: (CO2)2                              |   20161.2019 |     J/mol |
| :: HCO3-                               |   -4817.6851 |     J/mol |
| :: CH4                                 | -255246.5139 |     J/mol |
| :: Ca+2                                |       0.0000 |     J/mol |
| :: CaCO3                               |   29562.5931 |     J/mol |
| :: CaHCO3+                             |    -499.9661 |     J/mol |
| :: CaOH+                               |       0.1757 |     J/mol |
| :: Cl-                                 |       0.0000 |     J/mol |
| :: H2                                  |   -7319.1204 |     J/mol |
| :: H4SiO4                              |       0.0000 |     J/mol |
| :: H2SiO4-2                            |   59403.9775 |     J/mol |
| :: H3SiO4-                             |   20603.2823 |     J/mol |
| :: Na+                                 |       0.0000 |     J/mol |
| :: NaCO3-                              |   37288.5859 |     J/mol |
| :: NaHCO3                              |   -9035.2563 |     J/mol |
| :: OH-                                 |   49831.0148 |     J/mol |
| :: NaOH                                |   49837.1359 |     J/mol |
| :: O2                                  |  563955.2885 |     J/mol |
| :: CH4(g)                              | -250180.8933 |     J/mol |
| :: CO2(g)                              |   11974.2599 |     J/mol |
| :: H2(g)                               |   -7422.9054 |     J/mol |
| :: H2O(g)                              |   42523.0124 |     J/mol |
| :: O2(g)                               |  570144.4629 |     J/mol |
| :: Aragonite :: CaCO3                  |   23074.4475 |     J/mol |
| :: Calcite :: CaCO3                    |   21853.7379 |     J/mol |
| :: Chalcedony :: SiO2                  |  -19743.7044 |     J/mol |
| :: Halite :: NaCl                      |   -1356.7132 |     J/mol |
| :: Quartz :: SiO2                      |  -25047.4120 |     J/mol |
| :: SiO2(a)                             |  -14013.9012 |     J/mol |
| Standard Entropy (formation):          |              |           |
| :: CO3-2                               |       0.0000 | J/(mol*K) |
| :: H+                                  |       0.0000 | J/(mol*K) |
| :: H2O                                 |       0.0000 | J/(mol*K) |
| :: CO2                                 |     307.4852 | J/(mol*K) |
| :: (CO2)2                              |      34.7881 | J/(mol*K) |
| :: HCO3-                               |     179.6037 | J/(mol*K) |
| :: CH4                                 |     -70.2785 | J/(mol*K) |
| :: Ca+2                                |       0.0000 | J/(mol*K) |
| :: CaCO3                               |     158.5767 | J/(mol*K) |
| :: CaHCO3+                             |     216.0803 | J/(mol*K) |
| :: CaOH+                               |    -244.6700 | J/(mol*K) |
| :: Cl-                                 |       0.0000 | J/(mol*K) |
| :: H2                                  |     -84.9904 | J/(mol*K) |
| :: H4SiO4                              |       0.0000 | J/(mol*K) |
| :: H2SiO4-2                            |    -238.2000 | J/(mol*K) |
| :: H3SiO4-                             |    -118.1122 | J/(mol*K) |
| :: Na+                                 |       0.0000 | J/(mol*K) |
| :: NaCO3-                              |     149.3497 | J/(mol*K) |
| :: NaHCO3                              |     160.7843 | J/(mol*K) |
| :: OH-                                 |     -99.5039 | J/(mol*K) |
| :: NaOH                                |    -290.9515 | J/(mol*K) |
| :: O2                                  |     243.5550 | J/(mol*K) |
| :: CH4(g)                              |       2.3422 | J/(mol*K) |
| :: CO2(g)                              |     384.6188 | J/(mol*K) |
| :: H2(g)                               |     -25.0867 | J/(mol*K) |
| :: H2O(g)                              |     114.1515 | J/(mol*K) |
| :: O2(g)                               |     320.9383 | J/(mol*K) |
| :: Aragonite :: CaCO3                  |     234.3763 | J/(mol*K) |
| :: Calcite :: CaCO3                    |     233.0209 | J/(mol*K) |
| :: Chalcedony :: SiO2                  |       1.7230 | J/(mol*K) |
| :: Halite :: NaCl                      |     -34.6523 | J/(mol*K) |
| :: Quartz :: SiO2                      |      -7.8494 | J/(mol*K) |
| :: SiO2(a)                             |       4.9776 | J/(mol*K) |
| Standard Internal Energy (formation):  |              |           |
| :: CO3-2                               |       9.4159 |     J/mol |
| :: H+                                  |       0.0000 |     J/mol |
| :: H2O                                 |     -27.8329 |     J/mol |
| :: CO2                                 |   -2348.2034 |     J/mol |
| :: (CO2)2                              |   20051.2471 |     J/mol |
| :: HCO3-                               |   -4856.8299 |     J/mol |
| :: CH4                                 | -255304.3088 |     J/mol |
| :: Ca+2                                |      28.0211 |     J/mol |
| :: CaCO3                               |   29584.5109 |     J/mol |
| :: CaHCO3+                             |    -515.7945 |     J/mol |
| :: CaOH+                               |       0.1757 |     J/mol |
| :: Cl-                                 |     -27.3876 |     J/mol |
| :: H2                                  |   -7362.5514 |     J/mol |
| :: H4SiO4                              |     -76.1131 |     J/mol |
| :: H2SiO4-2                            |   59403.9775 |     J/mol |
| :: H3SiO4-                             |   20560.8164 |     J/mol |
| :: Na+                                 |       0.4349 |     J/mol |
| :: NaCO3-                              |   37288.6375 |     J/mol |
| :: NaHCO3                              |   -9037.9971 |     J/mol |
| :: OH-                                 |   49837.1383 |     J/mol |
| :: NaOH                                |   49837.1359 |     J/mol |
| :: O2                                  |  563906.1280 |     J/mol |
| :: CH4(g)                              | -250180.8933 |     J/mol |
| :: CO2(g)                              |   11974.2599 |     J/mol |
| :: H2(g)                               |   -7422.9054 |     J/mol |
| :: H2O(g)                              |   42523.0124 |     J/mol |
| :: O2(g)                               |  570144.4629 |     J/mol |
| :: Aragonite :: CaCO3                  |   23022.7109 |     J/mol |
| :: Calcite :: CaCO3                    |   21797.6545 |     J/mol |
| :: Chalcedony :: SiO2                  |  -19778.8136 |     J/mol |
| :: Halite :: NaCl                      |   -1397.9018 |     J/mol |
| :: Quartz :: SiO2                      |  -25081.8675 |     J/mol |
| :: SiO2(a)                             |  -14013.9012 |     J/mol |
| Standard Helmholtz Energy (formation): |              |           |
| :: CO3-2                               |       9.4159 |     J/mol |
| :: H+                                  |       0.0000 |     J/mol |
| :: H2O                                 |     -27.8329 |     J/mol |
| :: CO2                                 | -104786.9131 |     J/mol |
| :: (CO2)2                              |    8461.5821 |     J/mol |
| :: HCO3-                               |  -64691.7965 |     J/mol |
| :: CH4                                 | -231891.0293 |     J/mol |
| :: Ca+2                                |      28.0211 |     J/mol |
| :: CaCO3                               |  -23245.3160 |     J/mol |
| :: CaHCO3+                             |  -72502.9344 |     J/mol |
| :: CaOH+                               |   81511.9822 |     J/mol |
| :: Cl-                                 |     -27.3876 |     J/mol |
| :: H2                                  |   20951.9971 |     J/mol |
| :: H4SiO4                              |     -76.1131 |     J/mol |
| :: H2SiO4-2                            |  138760.3025 |     J/mol |
| :: H3SiO4-                             |   59909.9119 |     J/mol |
| :: Na+                                 |       0.4349 |     J/mol |
| :: NaCO3-                              |  -12467.2134 |     J/mol |
| :: NaHCO3                              |  -62603.2826 |     J/mol |
| :: OH-                                 |   82986.8680 |     J/mol |
| :: NaOH                                |  146767.6219 |     J/mol |
| :: O2                                  |  482765.7692 |     J/mol |
| :: CH4(g)                              | -250961.1974 |     J/mol |
| :: CO2(g)                              | -116161.4781 |     J/mol |
| :: H2(g)                               |     934.7448 |     J/mol |
| :: H2O(g)                              |    4493.4446 |     J/mol |
| :: O2(g)                               |  463223.8569 |     J/mol |
| :: Aragonite :: CaCO3                  |  -55059.7620 |     J/mol |
| :: Calcite :: CaCO3                    |  -55833.2507 |     J/mol |
| :: Chalcedony :: SiO2                  |  -20352.8404 |     J/mol |
| :: Halite :: NaCl                      |   10146.5021 |     J/mol |
| :: Quartz :: SiO2                      |  -22466.8565 |     J/mol |
| :: SiO2(a)                             |  -15672.2009 |     J/mol |
| Standard Heat Capacity (constant P):   |              |           |
| :: CO3-2                               |       0.0000 | J/(mol*K) |
| :: H+                                  |       0.0000 | J/(mol*K) |
| :: H2O                                 |       0.0000 | J/(mol*K) |
| :: CO2                                 |     589.5805 | J/(mol*K) |
| :: (CO2)2                              |    -131.3884 | J/(mol*K) |
| :: HCO3-                               |     285.7657 | J/(mol*K) |
| :: CH4                                 |       0.0000 | J/(mol*K) |
| :: Ca+2                                |       0.0000 | J/(mol*K) |
| :: CaCO3                               |     219.6134 | J/(mol*K) |
| :: CaHCO3+                             |     296.8666 | J/(mol*K) |
| :: CaOH+                               |       0.0000 | J/(mol*K) |
| :: Cl-                                 |       0.0000 | J/(mol*K) |
| :: H2                                  |       0.0000 | J/(mol*K) |
| :: H4SiO4                              |       0.0000 | J/(mol*K) |
| :: H2SiO4-2                            |    -413.5061 | J/(mol*K) |
| :: H3SiO4-                             |    -133.4831 | J/(mol*K) |
| :: Na+                                 |       0.0000 | J/(mol*K) |
| :: NaCO3-                              |       0.0000 | J/(mol*K) |
| :: NaHCO3                              |     285.7657 | J/(mol*K) |
| :: OH-                                 |    -184.8499 | J/(mol*K) |
| :: NaOH                                |    -184.8499 | J/(mol*K) |
| :: O2                                  |       0.0000 | J/(mol*K) |
| :: CH4(g)                              |    -252.2302 | J/(mol*K) |
| :: CO2(g)                              |     442.5779 | J/(mol*K) |
| :: H2(g)                               |    -115.4153 | J/(mol*K) |
| :: H2O(g)                              |     -34.3298 | J/(mol*K) |
| :: O2(g)                               |    -169.8395 | J/(mol*K) |
| :: Aragonite :: CaCO3                  |     399.6166 | J/(mol*K) |
| :: Calcite :: CaCO3                    |     399.6166 | J/(mol*K) |
| :: Chalcedony :: SiO2                  |       0.0000 | J/(mol*K) |
| :: Halite :: NaCl                      |       0.0000 | J/(mol*K) |
| :: Quartz :: SiO2                      |       0.0000 | J/(mol*K) |
| :: SiO2(a)                             |       0.0000 | J/(mol*K) |
| Standard Heat Capacity (constant V):   |              |           |
| :: CO3-2                               |       0.0000 | J/(mol*K) |
| :: H+                                  |       0.0000 | J/(mol*K) |
| :: H2O                                 |       0.0000 | J/(mol*K) |
| :: CO2                                 |     589.5805 | J/(mol*K) |
| :: (CO2)2                              |    -131.3884 | J/(mol*K) |
| :: HCO3-                               |     285.7657 | J/(mol*K) |
| :: CH4                                 |       0.0000 | J/(mol*K) |
| :: Ca+2                                |       0.0000 | J/(mol*K) |
| :: CaCO3                               |     219.6134 | J/(mol*K) |
| :: CaHCO3+                             |     296.8666 | J/(mol*K) |
| :: CaOH+                               |       0.0000 | J/(mol*K) |
| :: Cl-                                 |       0.0000 | J/(mol*K) |
| :: H2                                  |       0.0000 | J/(mol*K) |
| :: H4SiO4                              |       0.0000 | J/(mol*K) |
| :: H2SiO4-2                            |    -413.5061 | J/(mol*K) |
| :: H3SiO4-                             |    -133.4831 | J/(mol*K) |
| :: Na+                                 |       0.0000 | J/(mol*K) |
| :: NaCO3-                              |       0.0000 | J/(mol*K) |
| :: NaHCO3                              |     285.7657 | J/(mol*K) |
| :: OH-                                 |    -184.8499 | J/(mol*K) |
| :: NaOH                                |    -184.8499 | J/(mol*K) |
| :: O2                                  |       0.0000 | J/(mol*K) |
| :: CH4(g)                              |    -252.2302 | J/(mol*K) |
| :: CO2(g)                              |     442.5779 | J/(mol*K) |
| :: H2(g)                               |    -115.4153 | J/(mol*K) |
| :: H2O(g)                              |     -34.3298 | J/(mol*K) |
| :: O2(g)                               |    -169.8395 | J/(mol*K) |
| :: Aragonite :: CaCO3                  |     399.6166 | J/(mol*K) |
| :: Calcite :: CaCO3                    |     399.6166 | J/(mol*K) |
| :: Chalcedony :: SiO2                  |       0.0000 | J/(mol*K) |
| :: Halite :: NaCl                      |       0.0000 | J/(mol*K) |
| :: Quartz :: SiO2                      |       0.0000 | J/(mol*K) |
| :: SiO2(a)                             |       0.0000 | J/(mol*K) |
+----------------------------------------+--------------+-----------+

The results displayed above should now be a little more interesting.

Now consider a scenario where your ChemicalState object state has changed, for example 1 mol of NaCl has been added to it and the temperature has increased by 10 °C. The chemical properties of the system must then be updated as shown below:

state.temperature(70.0, "celsius")
state.add("Na+", 1.0, "mol")
state.add("Cl-", 1.0, "mol")

props.update(state)

print(props)
+----------------------------------------+--------------+-----------+
| Property                               |        Value |      Unit |
+----------------------------------------+--------------+-----------+
| Temperature                            |     343.1500 |         K |
| Pressure                               |      15.1988 |       bar |
| Volume                                 |   1.9569e-03 |        m3 |
| Gibbs Energy                           |  -82231.0103 |         J |
| Enthalpy                               |    8403.5580 |         J |
| Entropy                                |     264.1252 |       J/K |
| Internal Energy                        |    5429.3260 |         J |
| Helmholtz Energy                       |  -85205.2423 |         J |
| Charge                                 |  -2.1583e-16 |       mol |
| Element Amount:                        |              |           |
| :: H                                   |   1.1101e+02 |       mol |
| :: C                                   |   7.0999e-01 |       mol |
| :: O                                   |   5.6969e+01 |       mol |
| :: Na                                  |   2.0000e+00 |       mol |
| :: Si                                  |   1.6643e-02 |       mol |
| :: Cl                                  |   2.0000e+00 |       mol |
| :: Ca                                  |   9.9909e-03 |       mol |
| Species Amount:                        |              |           |
| :: CO3-2                               |   6.4457e-07 |       mol |
| :: H+                                  |   1.5046e-05 |       mol |
| :: H2O                                 |   5.5488e+01 |       mol |
| :: CO2                                 |   1.9417e-01 |       mol |
| :: (CO2)2                              |   1.0000e-16 |       mol |
| :: HCO3-                               |   1.6436e-02 |       mol |
| :: CH4                                 |   1.0000e-16 |       mol |
| :: Ca+2                                |   9.4343e-03 |       mol |
| :: CaCO3                               |   3.9702e-07 |       mol |
| :: CaHCO3+                             |   5.5623e-04 |       mol |
| :: CaOH+                               |   4.6043e-11 |       mol |
| :: Cl-                                 |   2.0000e+00 |       mol |
| :: H2                                  |   1.0000e-16 |       mol |
| :: H4SiO4                              |   2.8143e-04 |       mol |
| :: H2SiO4-2                            |   1.1051e-14 |       mol |
| :: H3SiO4-                             |   2.0560e-08 |       mol |
| :: Na+                                 |   1.9970e+00 |       mol |
| :: NaCO3-                              |   7.5589e-06 |       mol |
| :: NaHCO3                              |   2.9875e-03 |       mol |
| :: OH-                                 |   1.3299e-08 |       mol |
| :: NaOH                                |   1.0000e-16 |       mol |
| :: O2                                  |   1.0000e-16 |       mol |
| :: CH4(g)                              |   1.0000e-16 |       mol |
| :: CO2(g)                              |   4.9583e-01 |       mol |
| :: H2(g)                               |   1.0000e-16 |       mol |
| :: H2O(g)                              |   7.3490e-03 |       mol |
| :: O2(g)                               |   1.0000e-16 |       mol |
| :: Aragonite :: CaCO3                  |   1.0000e-16 |       mol |
| :: Calcite :: CaCO3                    |   1.0000e-16 |       mol |
| :: Chalcedony :: SiO2                  |   1.3099e-16 |       mol |
| :: Halite :: NaCl                      |   1.0000e-16 |       mol |
| :: Quartz :: SiO2                      |   1.6362e-02 |       mol |
| :: SiO2(a)                             |   1.0000e-16 |       mol |
| Mole Fraction:                         |              |           |
| :: CO3-2                               |   1.0795e-08 |   mol/mol |
| :: H+                                  |   2.5199e-07 |   mol/mol |
| :: H2O                                 |   9.2931e-01 |   mol/mol |
| :: CO2                                 |   3.2520e-03 |   mol/mol |
| :: (CO2)2                              |   1.6748e-18 |   mol/mol |
| :: HCO3-                               |   2.7527e-04 |   mol/mol |
| :: CH4                                 |   1.6748e-18 |   mol/mol |
| :: Ca+2                                |   1.5800e-04 |   mol/mol |
| :: CaCO3                               |   6.6493e-09 |   mol/mol |
| :: CaHCO3+                             |   9.3157e-06 |   mol/mol |
| :: CaOH+                               |   7.7112e-13 |   mol/mol |
| :: Cl-                                 |   3.3496e-02 |   mol/mol |
| :: H2                                  |   1.6748e-18 |   mol/mol |
| :: H4SiO4                              |   4.7133e-06 |   mol/mol |
| :: H2SiO4-2                            |   1.8507e-16 |   mol/mol |
| :: H3SiO4-                             |   3.4433e-10 |   mol/mol |
| :: Na+                                 |   3.3446e-02 |   mol/mol |
| :: NaCO3-                              |   1.2660e-07 |   mol/mol |
| :: NaHCO3                              |   5.0033e-05 |   mol/mol |
| :: OH-                                 |   2.2274e-10 |   mol/mol |
| :: NaOH                                |   1.6748e-18 |   mol/mol |
| :: O2                                  |   1.6748e-18 |   mol/mol |
| :: CH4(g)                              |   1.9874e-16 |   mol/mol |
| :: CO2(g)                              |   9.8539e-01 |   mol/mol |
| :: H2(g)                               |   1.9874e-16 |   mol/mol |
| :: H2O(g)                              |   1.4605e-02 |   mol/mol |
| :: O2(g)                               |   1.9874e-16 |   mol/mol |
| :: Aragonite :: CaCO3                  |   1.0000e+00 |   mol/mol |
| :: Calcite :: CaCO3                    |   1.0000e+00 |   mol/mol |
| :: Chalcedony :: SiO2                  |   1.0000e+00 |   mol/mol |
| :: Halite :: NaCl                      |   1.0000e+00 |   mol/mol |
| :: Quartz :: SiO2                      |   1.0000e+00 |   mol/mol |
| :: SiO2(a)                             |   1.0000e+00 |   mol/mol |
| Activity Coefficient:                  |              |           |
| :: CO3-2                               |       0.0593 |         - |
| :: H+                                  |       1.0041 |         - |
| :: H2O                                 |       0.9964 |         - |
| :: CO2                                 |       1.3766 |         - |
| :: (CO2)2                              |       1.0000 |         - |
| :: HCO3-                               |       0.5578 |         - |
| :: CH4                                 |       1.0000 |         - |
| :: Ca+2                                |       0.1630 |         - |
| :: CaCO3                               |       1.0000 |         - |
| :: CaHCO3+                             |       0.3592 |         - |
| :: CaOH+                               |       0.3592 |         - |
| :: Cl-                                 |       0.6676 |         - |
| :: H2                                  |       1.0000 |         - |
| :: H4SiO4                              |       1.0000 |         - |
| :: H2SiO4-2                            |       0.0116 |         - |
| :: H3SiO4-                             |       0.3599 |         - |
| :: Na+                                 |       0.6837 |         - |
| :: NaCO3-                              |       0.3599 |         - |
| :: NaHCO3                              |       1.0000 |         - |
| :: OH-                                 |       0.5502 |         - |
| :: NaOH                                |       1.0000 |         - |
| :: O2                                  |       1.0000 |         - |
| :: CH4(g)                              |       0.9864 |         - |
| :: CO2(g)                              |       0.9476 |         - |
| :: H2(g)                               |       1.0473 |         - |
| :: H2O(g)                              |       0.8668 |         - |
| :: O2(g)                               |       1.0112 |         - |
| :: Aragonite :: CaCO3                  |       1.0000 |         - |
| :: Calcite :: CaCO3                    |       1.0000 |         - |
| :: Chalcedony :: SiO2                  |       1.0000 |         - |
| :: Halite :: NaCl                      |       1.0000 |         - |
| :: Quartz :: SiO2                      |       1.0000 |         - |
| :: SiO2(a)                             |       1.0000 |         - |
| Activity:                              |              |           |
| :: CO3-2                               |   3.8215e-08 |         - |
| :: H+                                  |   1.5113e-05 |         - |
| :: H2O                                 |   9.2601e-01 |         - |
| :: CO2                                 |   2.6739e-01 |         - |
| :: (CO2)2                              |   1.0004e-16 |         - |
| :: HCO3-                               |   9.1710e-03 |         - |
| :: CH4                                 |   1.0004e-16 |         - |
| :: Ca+2                                |   1.5384e-03 |         - |
| :: CaCO3                               |   3.9717e-07 |         - |
| :: CaHCO3+                             |   1.9989e-04 |         - |
| :: CaOH+                               |   1.6546e-11 |         - |
| :: Cl-                                 |   1.3358e+00 |         - |
| :: H2                                  |   1.0004e-16 |         - |
| :: H4SiO4                              |   2.8153e-04 |         - |
| :: H2SiO4-2                            |   1.2861e-16 |         - |
| :: H3SiO4-                             |   7.4013e-09 |         - |
| :: Na+                                 |   1.3659e+00 |         - |
| :: NaCO3-                              |   2.7211e-06 |         - |
| :: NaHCO3                              |   2.9885e-03 |         - |
| :: OH-                                 |   7.3203e-09 |         - |
| :: NaOH                                |   1.0004e-16 |         - |
| :: O2                                  |   1.0004e-16 |         - |
| :: CH4(g)                              |   2.9795e-15 |         - |
| :: CO2(g)                              |   1.4192e+01 |         - |
| :: H2(g)                               |   3.1633e-15 |         - |
| :: H2O(g)                              |   1.9242e-01 |         - |
| :: O2(g)                               |   3.0544e-15 |         - |
| :: Aragonite :: CaCO3                  |   1.0000e+00 |         - |
| :: Calcite :: CaCO3                    |   1.0000e+00 |         - |
| :: Chalcedony :: SiO2                  |   1.0000e+00 |         - |
| :: Halite :: NaCl                      |   1.0000e+00 |         - |
| :: Quartz :: SiO2                      |   1.0000e+00 |         - |
| :: SiO2(a)                             |   1.0000e+00 |         - |
| lg(Activity):                          |              |           |
| :: CO3-2                               |      -7.4178 |         - |
| :: H+                                  |      -4.8206 |         - |
| :: H2O                                 |      -0.0334 |         - |
| :: CO2                                 |      -0.5728 |         - |
| :: (CO2)2                              |     -15.9998 |         - |
| :: HCO3-                               |      -2.0376 |         - |
| :: CH4                                 |     -15.9998 |         - |
| :: Ca+2                                |      -2.8129 |         - |
| :: CaCO3                               |      -6.4010 |         - |
| :: CaHCO3+                             |      -3.6992 |         - |
| :: CaOH+                               |     -10.7813 |         - |
| :: Cl-                                 |       0.1257 |         - |
| :: H2                                  |     -15.9998 |         - |
| :: H4SiO4                              |      -3.5505 |         - |
| :: H2SiO4-2                            |     -15.8907 |         - |
| :: H3SiO4-                             |      -8.1307 |         - |
| :: Na+                                 |       0.1354 |         - |
| :: NaCO3-                              |      -5.5653 |         - |
| :: NaHCO3                              |      -2.5245 |         - |
| :: OH-                                 |      -8.1355 |         - |
| :: NaOH                                |     -15.9998 |         - |
| :: O2                                  |     -15.9998 |         - |
| :: CH4(g)                              |     -14.5258 |         - |
| :: CO2(g)                              |       1.1521 |         - |
| :: H2(g)                               |     -14.4999 |         - |
| :: H2O(g)                              |      -0.7158 |         - |
| :: O2(g)                               |     -14.5151 |         - |
| :: Aragonite :: CaCO3                  |       0.0000 |         - |
| :: Calcite :: CaCO3                    |       0.0000 |         - |
| :: Chalcedony :: SiO2                  |       0.0000 |         - |
| :: Halite :: NaCl                      |       0.0000 |         - |
| :: Quartz :: SiO2                      |       0.0000 |         - |
| :: SiO2(a)                             |       0.0000 |         - |
| ln(Activity):                          |              |           |
| :: CO3-2                               |     -17.0800 |         - |
| :: H+                                  |     -11.0999 |         - |
| :: H2O                                 |      -0.0769 |         - |
| :: CO2                                 |      -1.3190 |         - |
| :: (CO2)2                              |     -36.8410 |         - |
| :: HCO3-                               |      -4.6917 |         - |
| :: CH4                                 |     -36.8410 |         - |
| :: Ca+2                                |      -6.4770 |         - |
| :: CaCO3                               |     -14.7389 |         - |
| :: CaHCO3+                             |      -8.5178 |         - |
| :: CaOH+                               |     -24.8249 |         - |
| :: Cl-                                 |       0.2895 |         - |
| :: H2                                  |     -36.8410 |         - |
| :: H4SiO4                              |      -8.1753 |         - |
| :: H2SiO4-2                            |     -36.5897 |         - |
| :: H3SiO4-                             |     -18.7216 |         - |
| :: Na+                                 |       0.3118 |         - |
| :: NaCO3-                              |     -12.8145 |         - |
| :: NaHCO3                              |      -5.8130 |         - |
| :: OH-                                 |     -18.7326 |         - |
| :: NaOH                                |     -36.8410 |         - |
| :: O2                                  |     -36.8410 |         - |
| :: CH4(g)                              |     -33.4470 |         - |
| :: CO2(g)                              |       2.6527 |         - |
| :: H2(g)                               |     -33.3871 |         - |
| :: H2O(g)                              |      -1.6481 |         - |
| :: O2(g)                               |     -33.4222 |         - |
| :: Aragonite :: CaCO3                  |       0.0000 |         - |
| :: Calcite :: CaCO3                    |       0.0000 |         - |
| :: Chalcedony :: SiO2                  |       0.0000 |         - |
| :: Halite :: NaCl                      |       0.0000 |         - |
| :: Quartz :: SiO2                      |       0.0000 |         - |
| :: SiO2(a)                             |       0.0000 |         - |
| Chemical Potential:                    |              |           |
| :: CO3-2                               |  -4.8731e+04 |     J/mol |
| :: H+                                  |  -3.1669e+04 |     J/mol |
| :: H2O                                 |  -2.1933e+02 |     J/mol |
| :: CO2                                 |  -1.1165e+05 |     J/mol |
| :: (CO2)2                              |  -9.6863e+04 |     J/mol |
| :: HCO3-                               |  -7.9875e+04 |     J/mol |
| :: CH4                                 |  -3.3624e+05 |     J/mol |
| :: Ca+2                                |  -1.8480e+04 |     J/mol |
| :: CaCO3                               |  -6.6929e+04 |     J/mol |
| :: CaHCO3+                             |  -9.8998e+04 |     J/mol |
| :: CaOH+                               |   1.3131e+04 |     J/mol |
| :: Cl-                                 |   8.2601e+02 |     J/mol |
| :: H2                                  |  -8.3266e+04 |     J/mol |
| :: H4SiO4                              |  -2.3325e+04 |     J/mol |
| :: H2SiO4-2                            |   3.6810e+04 |     J/mol |
| :: H3SiO4-                             |   7.7386e+03 |     J/mol |
| :: Na+                                 |   8.8965e+02 |     J/mol |
| :: NaCO3-                              |  -5.0521e+04 |     J/mol |
| :: NaHCO3                              |  -8.0834e+04 |     J/mol |
| :: OH-                                 |   3.0557e+04 |     J/mol |
| :: NaOH                                |   4.4593e+04 |     J/mol |
| :: O2                                  |   3.7527e+05 |     J/mol |
| :: CH4(g)                              |  -3.4637e+05 |     J/mol |
| :: CO2(g)                              |  -1.1250e+05 |     J/mol |
| :: H2(g)                               |  -9.4054e+04 |     J/mol |
| :: H2O(g)                              |  -1.3453e+03 |     J/mol |
| :: O2(g)                               |   3.6468e+05 |     J/mol |
| :: Aragonite :: CaCO3                  |  -5.7410e+04 |     J/mol |
| :: Calcite :: CaCO3                    |  -5.8166e+04 |     J/mol |
| :: Chalcedony :: SiO2                  |  -2.0334e+04 |     J/mol |
| :: Halite :: NaCl                      |   1.0534e+04 |     J/mol |
| :: Quartz :: SiO2                      |  -2.2353e+04 |     J/mol |
| :: SiO2(a)                             |  -1.5721e+04 |     J/mol |
| Standard Volume:                       |              |           |
| :: CO3-2                               |  -7.5030e-06 |    m3/mol |
| :: H+                                  |   0.0000e+00 |    m3/mol |
| :: H2O                                 |   1.8414e-05 |    m3/mol |
| :: CO2                                 |   3.6744e-05 |    m3/mol |
| :: (CO2)2                              |   7.3488e-05 |    m3/mol |
| :: HCO3-                               |   2.5684e-05 |    m3/mol |
| :: CH4                                 |   3.8721e-05 |    m3/mol |
| :: Ca+2                                |  -1.8693e-05 |    m3/mol |
| :: CaCO3                               |  -1.4403e-05 |    m3/mol |
| :: CaHCO3+                             |   1.0490e-05 |    m3/mol |
| :: CaOH+                               |   0.0000e+00 |    m3/mol |
| :: Cl-                                 |   1.7721e-05 |    m3/mol |
| :: H2                                  |   2.8571e-05 |    m3/mol |
| :: H4SiO4                              |   4.9705e-05 |    m3/mol |
| :: H2SiO4-2                            |   0.0000e+00 |    m3/mol |
| :: H3SiO4-                             |   2.7686e-05 |    m3/mol |
| :: Na+                                 |  -9.4032e-08 |    m3/mol |
| :: NaCO3-                              |  -3.8459e-07 |    m3/mol |
| :: NaHCO3                              |   1.8033e-06 |    m3/mol |
| :: OH-                                 |  -4.3350e-06 |    m3/mol |
| :: NaOH                                |   0.0000e+00 |    m3/mol |
| :: O2                                  |   3.2753e-05 |    m3/mol |
| :: CH4(g)                              |   0.0000e+00 |    m3/mol |
| :: CO2(g)                              |   0.0000e+00 |    m3/mol |
| :: H2(g)                               |   0.0000e+00 |    m3/mol |
| :: H2O(g)                              |   0.0000e+00 |    m3/mol |
| :: O2(g)                               |   0.0000e+00 |    m3/mol |
| :: Aragonite :: CaCO3                  |   3.4040e-05 |    m3/mol |
| :: Calcite :: CaCO3                    |   3.6900e-05 |    m3/mol |
| :: Chalcedony :: SiO2                  |   2.3100e-05 |    m3/mol |
| :: Halite :: NaCl                      |   2.7100e-05 |    m3/mol |
| :: Quartz :: SiO2                      |   2.2670e-05 |    m3/mol |
| :: SiO2(a)                             |   0.0000e+00 |    m3/mol |
| Standard Gibbs Energy (formation):     |              |           |
| :: CO3-2                               |       0.0000 |     J/mol |
| :: H+                                  |       0.0000 |     J/mol |
| :: H2O                                 |       0.0000 |     J/mol |
| :: CO2                                 | -107891.1104 |     J/mol |
| :: (CO2)2                              |    8248.7063 |     J/mol |
| :: HCO3-                               |  -66489.4508 |     J/mol |
| :: CH4                                 | -231127.1767 |     J/mol |
| :: Ca+2                                |       0.0000 |     J/mol |
| :: CaCO3                               |  -24877.7395 |     J/mol |
| :: CaHCO3+                             |  -74695.6534 |     J/mol |
| :: CaOH+                               |   83958.9027 |     J/mol |
| :: Cl-                                 |       0.0000 |     J/mol |
| :: H2                                  |   21845.3261 |     J/mol |
| :: H4SiO4                              |       0.0000 |     J/mol |
| :: H2SiO4-2                            |  141204.5330 |     J/mol |
| :: H3SiO4-                             |   61153.3438 |     J/mol |
| :: Na+                                 |       0.0000 |     J/mol |
| :: NaCO3-                              |  -13959.6767 |     J/mol |
| :: NaHCO3                              |  -64249.3187 |     J/mol |
| :: OH-                                 |   84002.7657 |     J/mol |
| :: NaOH                                |  149704.2805 |     J/mol |
| :: O2                                  |  480379.6702 |     J/mol |
| :: CH4(g)                              | -250946.0071 |     J/mol |
| :: CO2(g)                              | -120071.2549 |     J/mol |
| :: H2(g)                               |    1202.7231 |     J/mol |
| :: H2O(g)                              |    3356.9346 |     J/mol |
| :: O2(g)                               |  460039.3735 |     J/mol |
| :: Aragonite :: CaCO3                  |  -57410.4252 |     J/mol |
| :: Calcite :: CaCO3                    |  -58166.0125 |     J/mol |
| :: Chalcedony :: SiO2                  |  -20334.1444 |     J/mol |
| :: Halite :: NaCl                      |   10534.3639 |     J/mol |
| :: Quartz :: SiO2                      |  -22353.0903 |     J/mol |
| :: SiO2(a)                             |  -15721.1601 |     J/mol |
| Standard Enthalpy (formation):         |              |           |
| :: CO3-2                               |       0.0000 |     J/mol |
| :: H+                                  |       0.0000 |     J/mol |
| :: H2O                                 |       0.0000 |     J/mol |
| :: CO2                                 |    3558.2280 |     J/mol |
| :: (CO2)2                              |   18832.9308 |     J/mol |
| :: HCO3-                               |   -1952.6719 |     J/mol |
| :: CH4                                 | -255243.2412 |     J/mol |
| :: Ca+2                                |       0.0000 |     J/mol |
| :: CaCO3                               |   31187.7020 |     J/mol |
| :: CaHCO3+                             |    3075.7464 |     J/mol |
| :: CaOH+                               |       0.3963 |     J/mol |
| :: Cl-                                 |       0.0000 |     J/mol |
| :: H2                                  |   -7319.1263 |     J/mol |
| :: H4SiO4                              |       0.0000 |     J/mol |
| :: H2SiO4-2                            |   55242.9244 |     J/mol |
| :: H3SiO4-                             |   19284.1254 |     J/mol |
| :: Na+                                 |       0.0000 |     J/mol |
| :: NaCO3-                              |   37289.6712 |     J/mol |
| :: NaHCO3                              |   -6170.4147 |     J/mol |
| :: OH-                                 |   47972.0434 |     J/mol |
| :: NaOH                                |   47978.3263 |     J/mol |
| :: O2                                  |  563955.5793 |     J/mol |
| :: CH4(g)                              | -252584.3207 |     J/mol |
| :: CO2(g)                              |   16384.8292 |     J/mol |
| :: H2(g)                               |   -8573.0716 |     J/mol |
| :: H2O(g)                              |   42174.7440 |     J/mol |
| :: O2(g)                               |  568450.7933 |     J/mol |
| :: Aragonite :: CaCO3                  |   27222.1488 |     J/mol |
| :: Calcite :: CaCO3                    |   26001.4392 |     J/mol |
| :: Chalcedony :: SiO2                  |  -19742.8873 |     J/mol |
| :: Halite :: NaCl                      |   -1356.5627 |     J/mol |
| :: Quartz :: SiO2                      |  -25046.5948 |     J/mol |
| :: SiO2(a)                             |  -14013.0841 |     J/mol |
| Standard Entropy (formation):          |              |           |
| :: CO3-2                               |       0.0000 | J/(mol*K) |
| :: H+                                  |       0.0000 | J/(mol*K) |
| :: H2O                                 |       0.0000 | J/(mol*K) |
| :: CO2                                 |     324.7832 | J/(mol*K) |
| :: (CO2)2                              |      30.8443 | J/(mol*K) |
| :: HCO3-                               |     188.0716 | J/(mol*K) |
| :: CH4                                 |     -70.2785 | J/(mol*K) |
| :: Ca+2                                |       0.0000 | J/(mol*K) |
| :: CaCO3                               |     163.3846 | J/(mol*K) |
| :: CaHCO3+                             |     226.6397 | J/(mol*K) |
| :: CaOH+                               |    -244.6700 | J/(mol*K) |
| :: Cl-                                 |       0.0000 | J/(mol*K) |
| :: H2                                  |     -84.9904 | J/(mol*K) |
| :: H4SiO4                              |       0.0000 | J/(mol*K) |
| :: H2SiO4-2                            |    -250.5074 | J/(mol*K) |
| :: H3SiO4-                             |    -122.0143 | J/(mol*K) |
| :: Na+                                 |       0.0000 | J/(mol*K) |
| :: NaCO3-                              |     149.3497 | J/(mol*K) |
| :: NaHCO3                              |     169.2522 | J/(mol*K) |
| :: OH-                                 |    -104.9999 | J/(mol*K) |
| :: NaOH                                |    -296.4475 | J/(mol*K) |
| :: O2                                  |     243.5550 | J/(mol*K) |
| :: CH4(g)                              |      -4.7743 | J/(mol*K) |
| :: CO2(g)                              |     397.6572 | J/(mol*K) |
| :: H2(g)                               |     -28.4884 | J/(mol*K) |
| :: H2O(g)                              |     113.1220 | J/(mol*K) |
| :: O2(g)                               |     315.9301 | J/(mol*K) |
| :: Aragonite :: CaCO3                  |     246.6343 | J/(mol*K) |
| :: Calcite :: CaCO3                    |     245.2789 | J/(mol*K) |
| :: Chalcedony :: SiO2                  |       1.7230 | J/(mol*K) |
| :: Halite :: NaCl                      |     -34.6523 | J/(mol*K) |
| :: Quartz :: SiO2                      |      -7.8494 | J/(mol*K) |
| :: SiO2(a)                             |       4.9776 | J/(mol*K) |
| Standard Internal Energy (formation):  |              |           |
| :: CO3-2                               |      11.4036 |     J/mol |
| :: H+                                  |       0.0000 |     J/mol |
| :: H2O                                 |     -27.9871 |     J/mol |
| :: CO2                                 |    3502.3821 |     J/mol |
| :: (CO2)2                              |   18721.2390 |     J/mol |
| :: HCO3-                               |   -1991.7087 |     J/mol |
| :: CH4                                 | -255302.0923 |     J/mol |
| :: Ca+2                                |      28.4117 |     J/mol |
| :: CaCO3                               |   31209.5924 |     J/mol |
| :: CaHCO3+                             |    3059.8024 |     J/mol |
| :: CaOH+                               |       0.3963 |     J/mol |
| :: Cl-                                 |     -26.9344 |     J/mol |
| :: H2                                  |   -7362.5510 |     J/mol |
| :: H4SiO4                              |     -75.5460 |     J/mol |
| :: H2SiO4-2                            |   55242.9244 |     J/mol |
| :: H3SiO4-                             |   19242.0459 |     J/mol |
| :: Na+                                 |       0.1429 |     J/mol |
| :: NaCO3-                              |   37290.2557 |     J/mol |
| :: NaHCO3                              |   -6173.1555 |     J/mol |
| :: OH-                                 |   47978.6322 |     J/mol |
| :: NaOH                                |   47978.3263 |     J/mol |
| :: O2                                  |  563905.7988 |     J/mol |
| :: CH4(g)                              | -252584.3207 |     J/mol |
| :: CO2(g)                              |   16384.8292 |     J/mol |
| :: H2(g)                               |   -8573.0716 |     J/mol |
| :: H2O(g)                              |   42174.7440 |     J/mol |
| :: O2(g)                               |  568450.7933 |     J/mol |
| :: Aragonite :: CaCO3                  |   27170.4122 |     J/mol |
| :: Calcite :: CaCO3                    |   25945.3558 |     J/mol |
| :: Chalcedony :: SiO2                  |  -19777.9964 |     J/mol |
| :: Halite :: NaCl                      |   -1397.7513 |     J/mol |
| :: Quartz :: SiO2                      |  -25081.0504 |     J/mol |
| :: SiO2(a)                             |  -14013.0841 |     J/mol |
| Standard Helmholtz Energy (formation): |              |           |
| :: CO3-2                               |      11.4036 |     J/mol |
| :: H+                                  |       0.0000 |     J/mol |
| :: H2O                                 |     -27.9871 |     J/mol |
| :: CO2                                 | -107946.9563 |     J/mol |
| :: (CO2)2                              |    8137.0145 |     J/mol |
| :: HCO3-                               |  -66528.4876 |     J/mol |
| :: CH4                                 | -231186.0278 |     J/mol |
| :: Ca+2                                |      28.4117 |     J/mol |
| :: CaCO3                               |  -24855.8491 |     J/mol |
| :: CaHCO3+                             |  -74711.5975 |     J/mol |
| :: CaOH+                               |   83958.9027 |     J/mol |
| :: Cl-                                 |     -26.9344 |     J/mol |
| :: H2                                  |   21801.9014 |     J/mol |
| :: H4SiO4                              |     -75.5460 |     J/mol |
| :: H2SiO4-2                            |  141204.5330 |     J/mol |
| :: H3SiO4-                             |   61111.2643 |     J/mol |
| :: Na+                                 |       0.1429 |     J/mol |
| :: NaCO3-                              |  -13959.0922 |     J/mol |
| :: NaHCO3                              |  -64252.0595 |     J/mol |
| :: OH-                                 |   84009.3544 |     J/mol |
| :: NaOH                                |  149704.2805 |     J/mol |
| :: O2                                  |  480329.8897 |     J/mol |
| :: CH4(g)                              | -250946.0071 |     J/mol |
| :: CO2(g)                              | -120071.2549 |     J/mol |
| :: H2(g)                               |    1202.7231 |     J/mol |
| :: H2O(g)                              |    3356.9346 |     J/mol |
| :: O2(g)                               |  460039.3735 |     J/mol |
| :: Aragonite :: CaCO3                  |  -57462.1617 |     J/mol |
| :: Calcite :: CaCO3                    |  -58222.0959 |     J/mol |
| :: Chalcedony :: SiO2                  |  -20369.2535 |     J/mol |
| :: Halite :: NaCl                      |   10493.1753 |     J/mol |
| :: Quartz :: SiO2                      |  -22387.5459 |     J/mol |
| :: SiO2(a)                             |  -15721.1601 |     J/mol |
| Standard Heat Capacity (constant P):   |              |           |
| :: CO3-2                               |       0.0000 | J/(mol*K) |
| :: H+                                  |       0.0000 | J/(mol*K) |
| :: H2O                                 |       0.0000 | J/(mol*K) |
| :: CO2                                 |     580.8071 | J/(mol*K) |
| :: (CO2)2                              |    -135.3322 | J/(mol*K) |
| :: HCO3-                               |     287.0513 | J/(mol*K) |
| :: CH4                                 |       0.0000 | J/(mol*K) |
| :: Ca+2                                |       0.0000 | J/(mol*K) |
| :: CaCO3                               |     104.9593 | J/(mol*K) |
| :: CaHCO3+                             |     417.9755 | J/(mol*K) |
| :: CaOH+                               |       0.0000 | J/(mol*K) |
| :: Cl-                                 |       0.0000 | J/(mol*K) |
| :: H2                                  |       0.0000 | J/(mol*K) |
| :: H4SiO4                              |       0.0000 | J/(mol*K) |
| :: H2SiO4-2                            |    -419.1384 | J/(mol*K) |
| :: H3SiO4-                             |    -130.7100 | J/(mol*K) |
| :: Na+                                 |       0.0000 | J/(mol*K) |
| :: NaCO3-                              |       0.0000 | J/(mol*K) |
| :: NaHCO3                              |     287.0513 | J/(mol*K) |
| :: OH-                                 |    -187.0966 | J/(mol*K) |
| :: NaOH                                |    -187.0966 | J/(mol*K) |
| :: O2                                  |       0.0000 | J/(mol*K) |
| :: CH4(g)                              |    -229.2097 | J/(mol*K) |
| :: CO2(g)                              |     439.5494 | J/(mol*K) |
| :: H2(g)                               |    -114.6555 | J/(mol*K) |
| :: H2O(g)                              |     -35.3037 | J/(mol*K) |
| :: O2(g)                               |    -168.8955 | J/(mol*K) |
| :: Aragonite :: CaCO3                  |     429.4797 | J/(mol*K) |
| :: Calcite :: CaCO3                    |     429.4797 | J/(mol*K) |
| :: Chalcedony :: SiO2                  |       0.0000 | J/(mol*K) |
| :: Halite :: NaCl                      |       0.0000 | J/(mol*K) |
| :: Quartz :: SiO2                      |       0.0000 | J/(mol*K) |
| :: SiO2(a)                             |       0.0000 | J/(mol*K) |
| Standard Heat Capacity (constant V):   |              |           |
| :: CO3-2                               |       0.0000 | J/(mol*K) |
| :: H+                                  |       0.0000 | J/(mol*K) |
| :: H2O                                 |       0.0000 | J/(mol*K) |
| :: CO2                                 |     580.8071 | J/(mol*K) |
| :: (CO2)2                              |    -135.3322 | J/(mol*K) |
| :: HCO3-                               |     287.0513 | J/(mol*K) |
| :: CH4                                 |       0.0000 | J/(mol*K) |
| :: Ca+2                                |       0.0000 | J/(mol*K) |
| :: CaCO3                               |     104.9593 | J/(mol*K) |
| :: CaHCO3+                             |     417.9755 | J/(mol*K) |
| :: CaOH+                               |       0.0000 | J/(mol*K) |
| :: Cl-                                 |       0.0000 | J/(mol*K) |
| :: H2                                  |       0.0000 | J/(mol*K) |
| :: H4SiO4                              |       0.0000 | J/(mol*K) |
| :: H2SiO4-2                            |    -419.1384 | J/(mol*K) |
| :: H3SiO4-                             |    -130.7100 | J/(mol*K) |
| :: Na+                                 |       0.0000 | J/(mol*K) |
| :: NaCO3-                              |       0.0000 | J/(mol*K) |
| :: NaHCO3                              |     287.0513 | J/(mol*K) |
| :: OH-                                 |    -187.0966 | J/(mol*K) |
| :: NaOH                                |    -187.0966 | J/(mol*K) |
| :: O2                                  |       0.0000 | J/(mol*K) |
| :: CH4(g)                              |    -229.2097 | J/(mol*K) |
| :: CO2(g)                              |     439.5494 | J/(mol*K) |
| :: H2(g)                               |    -114.6555 | J/(mol*K) |
| :: H2O(g)                              |     -35.3037 | J/(mol*K) |
| :: O2(g)                               |    -168.8955 | J/(mol*K) |
| :: Aragonite :: CaCO3                  |     429.4797 | J/(mol*K) |
| :: Calcite :: CaCO3                    |     429.4797 | J/(mol*K) |
| :: Chalcedony :: SiO2                  |       0.0000 | J/(mol*K) |
| :: Halite :: NaCl                      |       0.0000 | J/(mol*K) |
| :: Quartz :: SiO2                      |       0.0000 | J/(mol*K) |
| :: SiO2(a)                             |       0.0000 | J/(mol*K) |
+----------------------------------------+--------------+-----------+

The printed table above shows many different properties. Let’s now use some methods from class ChemicalProps to retrieve some specific properties for the system, its phases, and its species:

print("SYSTEM'S TEMPERATURE     :", props.temperature()                         , "K"     )
print("SYSTEM'S PRESSURE        :", props.pressure()                            , "Pa"    )
print("SYSTEM'S VOLUME          :", props.volume()                              , "m3"    )
print("AQUEOUS PHASE'S DENSITY  :", props.phaseProps("AqueousPhase").density()  , "kg/m3" )
print("AQUEOUS PHASE'S MASS     :", props.phaseProps("AqueousPhase").mass()     , "kg"    )
print("AQUEOUS PHASE'S VOLUME   :", props.phaseProps("AqueousPhase").volume()   , "m3"    )
print("AQUEOUS PHASE'S ENTHALPY :", props.phaseProps("AqueousPhase").enthalpy() , "J/mol" )
print("GASEOUS PHASE'S DENSITY  :", props.phaseProps("GaseousPhase").density()  , "kg/m3" )
print("GASEOUS PHASE'S MASS     :", props.phaseProps("GaseousPhase").mass()     , "kg"    )
print("GASEOUS PHASE'S VOLUME   :", props.phaseProps("GaseousPhase").volume()   , "m3"    )
print("GASEOUS PHASE'S ENTHALPY :", props.phaseProps("GaseousPhase").enthalpy() , "J/mol" )
print("ACTIVITY H+              :", props.speciesActivity("H+")                           )
print("ACTIVITY H+ (LOG10)      :", props.speciesActivityLg("H+")                         )
print("ACTIVITY COEFF. CO2      :", props.speciesActivityCoefficient("CO2")               )
print("ACTIVITY COEFF. HCO3-    :", props.speciesActivityCoefficient("HCO3-")             )
print("FUGACITY COEFF. CO2(g)   :", props.speciesActivityCoefficient("CO2(g)")            )
print("FUGACITY COEFF. H2O(g)   :", props.speciesActivityCoefficient("H2O(g)")            )
print("FUGACITY COEFF. O2(g)    :", props.speciesActivityCoefficient("O2(g)")             )
SYSTEM'S TEMPERATURE     : 343.15 K
SYSTEM'S PRESSURE        : 1.51988e+06 Pa
SYSTEM'S VOLUME          : 0.00195689 m3
AQUEOUS PHASE'S DENSITY  : 1058.56 kg/m3
AQUEOUS PHASE'S MASS     : 1.12676 kg
AQUEOUS PHASE'S VOLUME   : 0.00106443 m3
AQUEOUS PHASE'S ENTHALPY : 642.393 J/mol
GASEOUS PHASE'S DENSITY  : 24.6099 kg/m3
GASEOUS PHASE'S MASS     : 0.0219544 kg
GASEOUS PHASE'S VOLUME   : 0.000892096 m3
GASEOUS PHASE'S ENTHALPY : 8170.97 J/mol
ACTIVITY H+              : 1.51131e-05
ACTIVITY H+ (LOG10)      : -4.82065
ACTIVITY COEFF. CO2      : 1.37659
ACTIVITY COEFF. HCO3-    : 0.557782
FUGACITY COEFF. CO2(g)   : 0.947625
FUGACITY COEFF. H2O(g)   : 0.866819
FUGACITY COEFF. O2(g)    : 1.0112

Tip

Access the link ChemicalProps to find out all methods available in class ChemicalProps to get the exact data you need!