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     |       333.15 |    K |
| Pressure        |  1.51988e+06 |   Pa |
| Charge:         | -1.03709e-16 |  mol |
| Element Amount: |              |      |
| :: H            |      111.012 |  mol |
| :: C            |          0.7 |  mol |
| :: O            |      56.9062 |  mol |
| :: Na           |            1 |  mol |
| :: Cl           |            1 |  mol |
| Species Amount: |              |      |
| :: CO3-2        |  4.94309e-11 |  mol |
| :: H+           |  0.000715616 |  mol |
| :: H2O          |      55.5055 |  mol |
| :: CO2          |     0.699284 |  mol |
| :: (CO2)2       |        1e-16 |  mol |
| :: HCO3-        |  0.000484623 |  mol |
| :: CH4          |        1e-16 |  mol |
| :: Cl-          |            1 |  mol |
| :: H2           |        1e-16 |  mol |
| :: Na+          |     0.999769 |  mol |
| :: NaCO3-       |  4.45274e-09 |  mol |
| :: NaHCO3       |  0.000230984 |  mol |
| :: OH-          |  1.30116e-10 |  mol |
| :: NaOH         |        1e-16 |  mol |
| :: O2           |        1e-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                            |       333.15 |         K |
| Pressure                               |  1.51988e+06 |        Pa |
| Volume                                 |   0.00105949 |        m3 |
| Gibbs Energy                           |     -73283.2 |         J |
| Enthalpy                               |     -1608.04 |         J |
| Entropy                                |      215.144 |       J/K |
| Internal Energy                        |     -3218.33 |         J |
| Helmholtz Energy                       |     -74893.5 |         J |
| Charge                                 | -1.03709e-16 |       mol |
| Element Amount:                        |              |           |
| :: H                                   |      111.012 |       mol |
| :: C                                   |          0.7 |       mol |
| :: O                                   |      56.9062 |       mol |
| :: Na                                  |            1 |       mol |
| :: Cl                                  |            1 |       mol |
| Species Amount:                        |              |           |
| :: CO3-2                               |  4.94309e-11 |       mol |
| :: H+                                  |  0.000715616 |       mol |
| :: H2O                                 |      55.5055 |       mol |
| :: CO2                                 |     0.699284 |       mol |
| :: (CO2)2                              |        1e-16 |       mol |
| :: HCO3-                               |  0.000484623 |       mol |
| :: CH4                                 |        1e-16 |       mol |
| :: Cl-                                 |            1 |       mol |
| :: H2                                  |        1e-16 |       mol |
| :: Na+                                 |     0.999769 |       mol |
| :: NaCO3-                              |  4.45274e-09 |       mol |
| :: NaHCO3                              |  0.000230984 |       mol |
| :: OH-                                 |  1.30116e-10 |       mol |
| :: NaOH                                |        1e-16 |       mol |
| :: O2                                  |        1e-16 |       mol |
| Mole Fraction:                         |              |           |
| :: CO3-2                               |  8.49241e-13 |   mol/mol |
| :: H+                                  |  1.22945e-05 |   mol/mol |
| :: H2O                                 |     0.953605 |   mol/mol |
| :: CO2                                 |     0.012014 |   mol/mol |
| :: (CO2)2                              |  1.71804e-18 |   mol/mol |
| :: HCO3-                               |    8.326e-06 |   mol/mol |
| :: CH4                                 |  1.71804e-18 |   mol/mol |
| :: Cl-                                 |    0.0171804 |   mol/mol |
| :: H2                                  |  1.71804e-18 |   mol/mol |
| :: Na+                                 |    0.0171764 |   mol/mol |
| :: NaCO3-                              |  7.64998e-11 |   mol/mol |
| :: NaHCO3                              |  3.96839e-06 |   mol/mol |
| :: OH-                                 |  2.23544e-12 |   mol/mol |
| :: NaOH                                |  1.71804e-18 |   mol/mol |
| :: O2                                  |  1.71804e-18 |   mol/mol |
| Activity Coefficient:                  |              |           |
| :: CO3-2                               |            1 |         - |
| :: H+                                  |            1 |         - |
| :: H2O                                 |            1 |         - |
| :: CO2                                 |            1 |         - |
| :: (CO2)2                              |            1 |         - |
| :: HCO3-                               |            1 |         - |
| :: CH4                                 |            1 |         - |
| :: Cl-                                 |            1 |         - |
| :: H2                                  |            1 |         - |
| :: Na+                                 |            1 |         - |
| :: NaCO3-                              |            1 |         - |
| :: NaHCO3                              |            1 |         - |
| :: OH-                                 |            1 |         - |
| :: NaOH                                |            1 |         - |
| :: O2                                  |            1 |         - |
| Activity:                              |              |           |
| :: CO3-2                               |  4.94335e-11 |         - |
| :: H+                                  |  0.000715655 |         - |
| :: H2O                                 |     0.953605 |         - |
| :: CO2                                 |     0.699322 |         - |
| :: (CO2)2                              |  1.00005e-16 |         - |
| :: HCO3-                               |  0.000484649 |         - |
| :: CH4                                 |  1.00005e-16 |         - |
| :: Cl-                                 |      1.00005 |         - |
| :: H2                                  |  1.00005e-16 |         - |
| :: Na+                                 |     0.999823 |         - |
| :: NaCO3-                              |  4.45298e-09 |         - |
| :: NaHCO3                              |  0.000230997 |         - |
| :: OH-                                 |  1.30123e-10 |         - |
| :: NaOH                                |  1.00005e-16 |         - |
| :: O2                                  |  1.00005e-16 |         - |
| lg(Activity):                          |              |           |
| :: CO3-2                               |      -10.306 |         - |
| :: H+                                  |      -3.1453 |         - |
| :: H2O                                 |   -0.0206316 |         - |
| :: CO2                                 |    -0.155323 |         - |
| :: (CO2)2                              |          -16 |         - |
| :: HCO3-                               |     -3.31457 |         - |
| :: CH4                                 |          -16 |         - |
| :: Cl-                                 |  2.32451e-05 |         - |
| :: H2                                  |          -16 |         - |
| :: Na+                                 | -7.70836e-05 |         - |
| :: NaCO3-                              |     -8.35135 |         - |
| :: NaHCO3                              |     -3.63639 |         - |
| :: OH-                                 |     -9.88565 |         - |
| :: NaOH                                |          -16 |         - |
| :: O2                                  |          -16 |         - |
| ln(Activity):                          |              |           |
| :: CO3-2                               |     -23.7304 |         - |
| :: H+                                  |     -7.24231 |         - |
| :: H2O                                 |   -0.0475061 |         - |
| :: CO2                                 |    -0.357644 |         - |
| :: (CO2)2                              |     -36.8413 |         - |
| :: HCO3-                               |     -7.63209 |         - |
| :: CH4                                 |     -36.8413 |         - |
| :: Cl-                                 |  5.35239e-05 |         - |
| :: H2                                  |     -36.8413 |         - |
| :: Na+                                 | -0.000177492 |         - |
| :: NaCO3-                              |     -19.2297 |         - |
| :: NaHCO3                              |     -8.37311 |         - |
| :: OH-                                 |     -22.7625 |         - |
| :: NaOH                                |     -36.8413 |         - |
| :: O2                                  |     -36.8413 |         - |
| Chemical Potential:                    |              |           |
| :: CO3-2                               |     -65732.3 |     J/mol |
| :: H+                                  |     -20060.9 |     J/mol |
| :: H2O                                 |      -131.59 |     J/mol |
| :: CO2                                 |      -105723 |     J/mol |
| :: (CO2)2                              |     -93477.5 |     J/mol |
| :: HCO3-                               |     -85793.2 |     J/mol |
| :: CH4                                 |      -333882 |     J/mol |
| :: Cl-                                 |     0.148259 |     J/mol |
| :: H2                                  |     -81053.6 |     J/mol |
| :: Na+                                 |    -0.491645 |     J/mol |
| :: NaCO3-                              |     -65732.8 |     J/mol |
| :: NaHCO3                              |     -85793.7 |     J/mol |
| :: OH-                                 |      19929.3 |     J/mol |
| :: NaOH                                |      44718.6 |     J/mol |
| :: O2                                  |       380766 |     J/mol |
| Standard Volume:                       |              |           |
| :: CO3-2                               | -6.19521e-06 |    m3/mol |
| :: H+                                  |            0 |    m3/mol |
| :: H2O                                 |  1.83126e-05 |    m3/mol |
| :: CO2                                 |  3.61723e-05 |    m3/mol |
| :: (CO2)2                              |  7.23446e-05 |    m3/mol |
| :: HCO3-                               |  2.57553e-05 |    m3/mol |
| :: CH4                                 |  3.80261e-05 |    m3/mol |
| :: Cl-                                 |  1.80196e-05 |    m3/mol |
| :: H2                                  |  2.85754e-05 |    m3/mol |
| :: Na+                                 | -2.86114e-07 |    m3/mol |
| :: NaCO3-                              | -3.39404e-08 |    m3/mol |
| :: NaHCO3                              |  1.80331e-06 |    m3/mol |
| :: OH-                                 | -4.02892e-06 |    m3/mol |
| :: NaOH                                |            0 |    m3/mol |
| :: O2                                  |  3.23451e-05 |    m3/mol |
| Standard Gibbs Energy (formation):     |              |           |
| :: CO3-2                               |            0 |     J/mol |
| :: H+                                  |            0 |     J/mol |
| :: H2O                                 |            0 |     J/mol |
| :: CO2                                 |      -104732 |     J/mol |
| :: (CO2)2                              |      8571.54 |     J/mol |
| :: HCO3-                               |     -64652.7 |     J/mol |
| :: CH4                                 |      -231833 |     J/mol |
| :: Cl-                                 |            0 |     J/mol |
| :: H2                                  |      20995.4 |     J/mol |
| :: Na+                                 |            0 |     J/mol |
| :: NaCO3-                              |     -12467.3 |     J/mol |
| :: NaHCO3                              |     -62600.5 |     J/mol |
| :: OH-                                 |      82980.7 |     J/mol |
| :: NaOH                                |       146768 |     J/mol |
| :: O2                                  |       482815 |     J/mol |
| Standard Enthalpy (formation):         |              |           |
| :: CO3-2                               |            0 |     J/mol |
| :: H+                                  |            0 |     J/mol |
| :: H2O                                 |            0 |     J/mol |
| :: CO2                                 |     -2293.23 |     J/mol |
| :: (CO2)2                              |      20161.2 |     J/mol |
| :: HCO3-                               |     -4817.69 |     J/mol |
| :: CH4                                 |      -255247 |     J/mol |
| :: Cl-                                 |            0 |     J/mol |
| :: H2                                  |     -7319.12 |     J/mol |
| :: Na+                                 |            0 |     J/mol |
| :: NaCO3-                              |      37288.6 |     J/mol |
| :: NaHCO3                              |     -9035.26 |     J/mol |
| :: OH-                                 |        49831 |     J/mol |
| :: NaOH                                |      49837.1 |     J/mol |
| :: O2                                  |       563955 |     J/mol |
| Standard Entropy (formation):          |              |           |
| :: CO3-2                               |            0 | J/(mol*K) |
| :: H+                                  |            0 | J/(mol*K) |
| :: H2O                                 |            0 | J/(mol*K) |
| :: CO2                                 |      307.485 | J/(mol*K) |
| :: (CO2)2                              |      34.7881 | J/(mol*K) |
| :: HCO3-                               |      179.604 | J/(mol*K) |
| :: CH4                                 |     -70.2785 | J/(mol*K) |
| :: Cl-                                 |            0 | J/(mol*K) |
| :: H2                                  |     -84.9904 | J/(mol*K) |
| :: Na+                                 |            0 | J/(mol*K) |
| :: NaCO3-                              |       149.35 | J/(mol*K) |
| :: NaHCO3                              |      160.784 | J/(mol*K) |
| :: OH-                                 |     -99.5039 | J/(mol*K) |
| :: NaOH                                |     -290.951 | J/(mol*K) |
| :: O2                                  |      243.555 | J/(mol*K) |
| Standard Internal Energy (formation):  |              |           |
| :: CO3-2                               |      9.41594 |     J/mol |
| :: H+                                  |            0 |     J/mol |
| :: H2O                                 |     -27.8329 |     J/mol |
| :: CO2                                 |      -2348.2 |     J/mol |
| :: (CO2)2                              |      20051.2 |     J/mol |
| :: HCO3-                               |     -4856.83 |     J/mol |
| :: CH4                                 |      -255304 |     J/mol |
| :: Cl-                                 |     -27.3876 |     J/mol |
| :: H2                                  |     -7362.55 |     J/mol |
| :: Na+                                 |     0.434858 |     J/mol |
| :: NaCO3-                              |      37288.6 |     J/mol |
| :: NaHCO3                              |        -9038 |     J/mol |
| :: OH-                                 |      49837.1 |     J/mol |
| :: NaOH                                |      49837.1 |     J/mol |
| :: O2                                  |       563906 |     J/mol |
| Standard Helmholtz Energy (formation): |              |           |
| :: CO3-2                               |      9.41594 |     J/mol |
| :: H+                                  |            0 |     J/mol |
| :: H2O                                 |     -27.8329 |     J/mol |
| :: CO2                                 |      -104787 |     J/mol |
| :: (CO2)2                              |      8461.58 |     J/mol |
| :: HCO3-                               |     -64691.8 |     J/mol |
| :: CH4                                 |      -231891 |     J/mol |
| :: Cl-                                 |     -27.3876 |     J/mol |
| :: H2                                  |        20952 |     J/mol |
| :: Na+                                 |     0.434858 |     J/mol |
| :: NaCO3-                              |     -12467.2 |     J/mol |
| :: NaHCO3                              |     -62603.3 |     J/mol |
| :: OH-                                 |      82986.9 |     J/mol |
| :: NaOH                                |       146768 |     J/mol |
| :: O2                                  |       482766 |     J/mol |
| Standard Heat Capacity (constant P):   |              |           |
| :: CO3-2                               |            0 | J/(mol*K) |
| :: H+                                  |            0 | J/(mol*K) |
| :: H2O                                 |            0 | J/(mol*K) |
| :: CO2                                 |            0 | J/(mol*K) |
| :: (CO2)2                              |            0 | J/(mol*K) |
| :: HCO3-                               |            0 | J/(mol*K) |
| :: CH4                                 |            0 | J/(mol*K) |
| :: Cl-                                 |            0 | J/(mol*K) |
| :: H2                                  |            0 | J/(mol*K) |
| :: Na+                                 |            0 | J/(mol*K) |
| :: NaCO3-                              |            0 | J/(mol*K) |
| :: NaHCO3                              |            0 | J/(mol*K) |
| :: OH-                                 |            0 | J/(mol*K) |
| :: NaOH                                |            0 | J/(mol*K) |
| :: O2                                  |            0 | J/(mol*K) |
| Standard Heat Capacity (constant V):   |              |           |
| :: CO3-2                               |            0 | J/(mol*K) |
| :: H+                                  |            0 | J/(mol*K) |
| :: H2O                                 |            0 | J/(mol*K) |
| :: CO2                                 |            0 | J/(mol*K) |
| :: (CO2)2                              |            0 | J/(mol*K) |
| :: HCO3-                               |            0 | J/(mol*K) |
| :: CH4                                 |            0 | J/(mol*K) |
| :: Cl-                                 |            0 | J/(mol*K) |
| :: H2                                  |            0 | J/(mol*K) |
| :: Na+                                 |            0 | J/(mol*K) |
| :: NaCO3-                              |            0 | J/(mol*K) |
| :: NaHCO3                              |            0 | J/(mol*K) |
| :: OH-                                 |            0 | J/(mol*K) |
| :: NaOH                                |            0 | J/(mol*K) |
| :: O2                                  |            0 | J/(mol*K) |
+----------------------------------------+--------------+-----------+

By default, when defining a chemical system using AqueousPhase, GaseousPhase, LiquidPhase, SolidPhase, MineralPhase, CondensedPhase, MineralPhases, 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                            |       333.15 |         K |
| Pressure                               |  1.51988e+06 |        Pa |
| Volume                                 |   0.00190225 |        m3 |
| Gibbs Energy                           |     -79641.2 |         J |
| Enthalpy                               |      5010.76 |         J |
| Entropy                                |      254.096 |       J/K |
| Internal Energy                        |      2119.58 |         J |
| Helmholtz Energy                       |     -82532.3 |         J |
| Charge                                 | -1.11419e-16 |       mol |
| Element Amount:                        |              |           |
| :: H                                   |      111.012 |       mol |
| :: C                                   |     0.709991 |       mol |
| :: O                                   |      56.9695 |       mol |
| :: Na                                  |            1 |       mol |
| :: Si                                  |    0.0166433 |       mol |
| :: Cl                                  |            1 |       mol |
| :: Ca                                  |    0.0099909 |       mol |
| Species Amount:                        |              |           |
| :: CO3-2                               |  6.44574e-07 |       mol |
| :: H+                                  |  1.50459e-05 |       mol |
| :: H2O                                 |      55.4883 |       mol |
| :: CO2                                 |     0.194174 |       mol |
| :: (CO2)2                              |        1e-16 |       mol |
| :: HCO3-                               |    0.0164359 |       mol |
| :: CH4                                 |        1e-16 |       mol |
| :: Ca+2                                |   0.00943427 |       mol |
| :: CaCO3                               |  3.97024e-07 |       mol |
| :: CaHCO3+                             |   0.00055623 |       mol |
| :: CaOH+                               |  4.60427e-11 |       mol |
| :: Cl-                                 |            1 |       mol |
| :: H2                                  |        1e-16 |       mol |
| :: H4SiO4                              |  0.000281428 |       mol |
| :: H2SiO4-2                            |  1.10506e-14 |       mol |
| :: H3SiO4-                             |  2.05598e-08 |       mol |
| :: Na+                                 |     0.997005 |       mol |
| :: NaCO3-                              |  7.55894e-06 |       mol |
| :: NaHCO3                              |   0.00298745 |       mol |
| :: OH-                                 |  1.32994e-08 |       mol |
| :: NaOH                                |        1e-16 |       mol |
| :: O2                                  |        1e-16 |       mol |
| :: CH4(g)                              |        1e-16 |       mol |
| :: CO2(g)                              |     0.495829 |       mol |
| :: H2(g)                               |        1e-16 |       mol |
| :: H2O(g)                              |   0.00734896 |       mol |
| :: O2(g)                               |        1e-16 |       mol |
| :: Aragonite                           |        1e-16 |       mol |
| :: Calcite                             |        1e-16 |       mol |
| :: Chalcedony                          |  1.30988e-16 |       mol |
| :: Halite                              |        1e-16 |       mol |
| :: Quartz                              |    0.0163618 |       mol |
| :: SiO2(a)                             |        1e-16 |       mol |
| Mole Fraction:                         |              |           |
| :: CO3-2                               |  1.11694e-08 |   mol/mol |
| :: H+                                  |  2.60718e-07 |   mol/mol |
| :: H2O                                 |     0.961516 |   mol/mol |
| :: CO2                                 |   0.00336469 |   mol/mol |
| :: (CO2)2                              |  1.73283e-18 |   mol/mol |
| :: HCO3-                               |  0.000284806 |   mol/mol |
| :: CH4                                 |  1.73283e-18 |   mol/mol |
| :: Ca+2                                |  0.000163479 |   mol/mol |
| :: CaCO3                               |  6.87974e-09 |   mol/mol |
| :: CaHCO3+                             |   9.6385e-06 |   mol/mol |
| :: CaOH+                               |   7.9784e-13 |   mol/mol |
| :: Cl-                                 |    0.0173283 |   mol/mol |
| :: H2                                  |  1.73283e-18 |   mol/mol |
| :: H4SiO4                              |  4.87665e-06 |   mol/mol |
| :: H2SiO4-2                            |  1.91488e-16 |   mol/mol |
| :: H3SiO4-                             |  3.56265e-10 |   mol/mol |
| :: Na+                                 |    0.0172764 |   mol/mol |
| :: NaCO3-                              |  1.30983e-07 |   mol/mol |
| :: NaHCO3                              |  5.17674e-05 |   mol/mol |
| :: OH-                                 |  2.30455e-10 |   mol/mol |
| :: NaOH                                |  1.73283e-18 |   mol/mol |
| :: O2                                  |  1.73283e-18 |   mol/mol |
| :: CH4(g)                              |  1.98737e-16 |   mol/mol |
| :: CO2(g)                              |     0.985395 |   mol/mol |
| :: H2(g)                               |  1.98737e-16 |   mol/mol |
| :: H2O(g)                              |    0.0146051 |   mol/mol |
| :: O2(g)                               |  1.98737e-16 |   mol/mol |
| :: Aragonite                           |            1 |   mol/mol |
| :: Calcite                             |            1 |   mol/mol |
| :: Chalcedony                          |            1 |   mol/mol |
| :: Halite                              |            1 |   mol/mol |
| :: Quartz                              |            1 |   mol/mol |
| :: SiO2(a)                             |            1 |   mol/mol |
| Activity Coefficient:                  |              |           |
| :: CO3-2                               |    0.0883387 |         - |
| :: H+                                  |     0.803165 |         - |
| :: H2O                                 |      1.00083 |         - |
| :: CO2                                 |      1.17298 |         - |
| :: (CO2)2                              |            1 |         - |
| :: HCO3-                               |     0.573735 |         - |
| :: CH4                                 |            1 |         - |
| :: Ca+2                                |     0.166159 |         - |
| :: CaCO3                               |            1 |         - |
| :: CaHCO3+                             |     0.449762 |         - |
| :: CaOH+                               |     0.449762 |         - |
| :: Cl-                                 |      0.65344 |         - |
| :: H2                                  |            1 |         - |
| :: H4SiO4                              |            1 |         - |
| :: H2SiO4-2                            |    0.0305771 |         - |
| :: H3SiO4-                             |     0.451034 |         - |
| :: Na+                                 |     0.666323 |         - |
| :: NaCO3-                              |     0.451034 |         - |
| :: NaHCO3                              |            1 |         - |
| :: OH-                                 |     0.584304 |         - |
| :: NaOH                                |            1 |         - |
| :: O2                                  |            1 |         - |
| :: CH4(g)                              |     0.984854 |         - |
| :: CO2(g)                              |      0.94238 |         - |
| :: H2(g)                               |       1.0518 |         - |
| :: H2O(g)                              |     0.856035 |         - |
| :: O2(g)                               |      1.01184 |         - |
| :: Aragonite                           |            1 |         - |
| :: Calcite                             |            1 |         - |
| :: Chalcedony                          |            1 |         - |
| :: Halite                              |            1 |         - |
| :: Quartz                              |            1 |         - |
| :: SiO2(a)                             |            1 |         - |
| Activity:                              |              |           |
| :: CO3-2                               |  5.69615e-08 |         - |
| :: H+                                  |  1.20887e-05 |         - |
| :: H2O                                 |     0.962316 |         - |
| :: CO2                                 |     0.227845 |         - |
| :: (CO2)2                              |  1.00036e-16 |         - |
| :: HCO3-                               |   0.00943329 |         - |
| :: CH4                                 |  1.00036e-16 |         - |
| :: Ca+2                                |   0.00156816 |         - |
| :: CaCO3                               |  3.97169e-07 |         - |
| :: CaHCO3+                             |  0.000250262 |         - |
| :: CaOH+                               |  2.07158e-11 |         - |
| :: Cl-                                 |     0.653678 |         - |
| :: H2                                  |  1.00036e-16 |         - |
| :: H4SiO4                              |   0.00028153 |         - |
| :: H2SiO4-2                            |  3.38018e-16 |         - |
| :: H3SiO4-                             |  9.27653e-09 |         - |
| :: Na+                                 |     0.664569 |         - |
| :: NaCO3-                              |  3.41058e-06 |         - |
| :: NaHCO3                              |   0.00298854 |         - |
| :: OH-                                 |   7.7737e-09 |         - |
| :: NaOH                                |  1.00036e-16 |         - |
| :: O2                                  |  1.00036e-16 |         - |
| :: CH4(g)                              |   2.9748e-15 |         - |
| :: CO2(g)                              |      14.1138 |         - |
| :: H2(g)                               |    3.177e-15 |         - |
| :: H2O(g)                              |     0.190022 |         - |
| :: O2(g)                               |  3.05631e-15 |         - |
| :: Aragonite                           |            1 |         - |
| :: Calcite                             |            1 |         - |
| :: Chalcedony                          |            1 |         - |
| :: Halite                              |            1 |         - |
| :: Quartz                              |            1 |         - |
| :: SiO2(a)                             |            1 |         - |
| lg(Activity):                          |              |           |
| :: CO3-2                               |     -7.24442 |         - |
| :: H+                                  |     -4.91762 |         - |
| :: H2O                                 |   -0.0166821 |         - |
| :: CO2                                 |     -0.64236 |         - |
| :: (CO2)2                              |     -15.9998 |         - |
| :: HCO3-                               |     -2.02534 |         - |
| :: CH4                                 |     -15.9998 |         - |
| :: Ca+2                                |     -2.80461 |         - |
| :: CaCO3                               |     -6.40103 |         - |
| :: CaHCO3+                             |      -3.6016 |         - |
| :: CaOH+                               |     -10.6837 |         - |
| :: Cl-                                 |    -0.184636 |         - |
| :: H2                                  |     -15.9998 |         - |
| :: H4SiO4                              |     -3.55048 |         - |
| :: H2SiO4-2                            |     -15.4711 |         - |
| :: H3SiO4-                             |     -8.03261 |         - |
| :: Na+                                 |     -0.17746 |         - |
| :: NaCO3-                              |     -5.46717 |         - |
| :: NaHCO3                              |     -2.52454 |         - |
| :: OH-                                 |     -8.10937 |         - |
| :: NaOH                                |     -15.9998 |         - |
| :: O2                                  |     -15.9998 |         - |
| :: CH4(g)                              |     -14.5265 |         - |
| :: CO2(g)                              |      1.14964 |         - |
| :: H2(g)                               |      -14.498 |         - |
| :: H2O(g)                              |    -0.721196 |         - |
| :: O2(g)                               |     -14.5148 |         - |
| :: Aragonite                           |            0 |         - |
| :: Calcite                             |            0 |         - |
| :: Chalcedony                          |            0 |         - |
| :: Halite                              |            0 |         - |
| :: Quartz                              |            0 |         - |
| :: SiO2(a)                             |            0 |         - |
| ln(Activity):                          |              |           |
| :: CO3-2                               |     -16.6809 |         - |
| :: H+                                  |     -11.3232 |         - |
| :: H2O                                 |    -0.038412 |         - |
| :: CO2                                 |     -1.47909 |         - |
| :: (CO2)2                              |      -36.841 |         - |
| :: HCO3-                               |     -4.66351 |         - |
| :: CH4                                 |      -36.841 |         - |
| :: Ca+2                                |     -6.45785 |         - |
| :: CaCO3                               |     -14.7389 |         - |
| :: CaHCO3+                             |       -8.293 |         - |
| :: CaOH+                               |     -24.6001 |         - |
| :: Cl-                                 |    -0.425141 |         - |
| :: H2                                  |      -36.841 |         - |
| :: H4SiO4                              |     -8.17527 |         - |
| :: H2SiO4-2                            |     -35.6234 |         - |
| :: H3SiO4-                             |     -18.4958 |         - |
| :: Na+                                 |    -0.408616 |         - |
| :: NaCO3-                              |     -12.5886 |         - |
| :: NaHCO3                              |     -5.81297 |         - |
| :: OH-                                 |     -18.6725 |         - |
| :: NaOH                                |      -36.841 |         - |
| :: O2                                  |      -36.841 |         - |
| :: CH4(g)                              |     -33.4486 |         - |
| :: CO2(g)                              |      2.64715 |         - |
| :: H2(g)                               |     -33.3828 |         - |
| :: H2O(g)                              |     -1.66062 |         - |
| :: O2(g)                               |     -33.4216 |         - |
| :: Aragonite                           |            0 |         - |
| :: Calcite                             |            0 |         - |
| :: Chalcedony                          |            0 |         - |
| :: Halite                              |            0 |         - |
| :: Quartz                              |            0 |         - |
| :: SiO2(a)                             |            0 |         - |
| Chemical Potential:                    |              |           |
| :: CO3-2                               |     -46205.4 |     J/mol |
| :: H+                                  |       -31365 |     J/mol |
| :: H2O                                 |       -106.4 |     J/mol |
| :: CO2                                 |      -108829 |     J/mol |
| :: (CO2)2                              |     -93476.7 |     J/mol |
| :: HCO3-                               |     -77570.4 |     J/mol |
| :: CH4                                 |      -333881 |     J/mol |
| :: Ca+2                                |       -17888 |     J/mol |
| :: CaCO3                               |     -64093.5 |     J/mol |
| :: CaHCO3+                             |     -95458.4 |     J/mol |
| :: CaOH+                               |      13370.5 |     J/mol |
| :: Cl-                                 |     -1177.62 |     J/mol |
| :: H2                                  |     -81052.8 |     J/mol |
| :: H4SiO4                              |     -22645.2 |     J/mol |
| :: H2SiO4-2                            |      40084.7 |     J/mol |
| :: H3SiO4-                             |      8719.76 |     J/mol |
| :: Na+                                 |     -1131.85 |     J/mol |
| :: NaCO3-                              |     -47337.3 |     J/mol |
| :: NaHCO3                              |     -78702.3 |     J/mol |
| :: OH-                                 |      31258.6 |     J/mol |
| :: NaOH                                |      44719.4 |     J/mol |
| :: O2                                  |       380767 |     J/mol |
| :: CH4(g)                              |      -343613 |     J/mol |
| :: CO2(g)                              |      -108829 |     J/mol |
| :: H2(g)                               |     -91534.5 |     J/mol |
| :: H2O(g)                              |       -106.4 |     J/mol |
| :: O2(g)                               |       370647 |     J/mol |
| :: Aragonite                           |       -55008 |     J/mol |
| :: Calcite                             |     -55777.2 |     J/mol |
| :: Chalcedony                          |     -20317.7 |     J/mol |
| :: Halite                              |      10187.7 |     J/mol |
| :: Quartz                              |     -22432.4 |     J/mol |
| :: SiO2(a)                             |     -15672.2 |     J/mol |
| Standard Volume:                       |              |           |
| :: CO3-2                               | -6.19521e-06 |    m3/mol |
| :: H+                                  |            0 |    m3/mol |
| :: H2O                                 |  1.83126e-05 |    m3/mol |
| :: CO2                                 |  3.61723e-05 |    m3/mol |
| :: (CO2)2                              |  7.23446e-05 |    m3/mol |
| :: HCO3-                               |  2.57553e-05 |    m3/mol |
| :: CH4                                 |  3.80261e-05 |    m3/mol |
| :: Ca+2                                | -1.84365e-05 |    m3/mol |
| :: CaCO3                               | -1.44208e-05 |    m3/mol |
| :: CaHCO3+                             |  1.04143e-05 |    m3/mol |
| :: CaOH+                               |            0 |    m3/mol |
| :: Cl-                                 |  1.80196e-05 |    m3/mol |
| :: H2                                  |  2.85754e-05 |    m3/mol |
| :: H4SiO4                              |  5.00785e-05 |    m3/mol |
| :: H2SiO4-2                            |            0 |    m3/mol |
| :: H3SiO4-                             |  2.79404e-05 |    m3/mol |
| :: Na+                                 | -2.86114e-07 |    m3/mol |
| :: NaCO3-                              | -3.39404e-08 |    m3/mol |
| :: NaHCO3                              |  1.80331e-06 |    m3/mol |
| :: OH-                                 | -4.02892e-06 |    m3/mol |
| :: NaOH                                |            0 |    m3/mol |
| :: O2                                  |  3.23451e-05 |    m3/mol |
| :: CH4(g)                              |            0 |    m3/mol |
| :: CO2(g)                              |            0 |    m3/mol |
| :: H2(g)                               |            0 |    m3/mol |
| :: H2O(g)                              |            0 |    m3/mol |
| :: O2(g)                               |            0 |    m3/mol |
| :: Aragonite                           |    3.404e-05 |    m3/mol |
| :: Calcite                             |     3.69e-05 |    m3/mol |
| :: Chalcedony                          |     2.31e-05 |    m3/mol |
| :: Halite                              |     2.71e-05 |    m3/mol |
| :: Quartz                              |    2.267e-05 |    m3/mol |
| :: SiO2(a)                             |            0 |    m3/mol |
| Standard Gibbs Energy (formation):     |              |           |
| :: CO3-2                               |            0 |     J/mol |
| :: H+                                  |            0 |     J/mol |
| :: H2O                                 |            0 |     J/mol |
| :: CO2                                 |      -104732 |     J/mol |
| :: (CO2)2                              |      8571.54 |     J/mol |
| :: HCO3-                               |     -64652.7 |     J/mol |
| :: CH4                                 |      -231833 |     J/mol |
| :: Ca+2                                |            0 |     J/mol |
| :: CaCO3                               |     -23267.2 |     J/mol |
| :: CaHCO3+                             |     -72487.1 |     J/mol |
| :: CaOH+                               |        81512 |     J/mol |
| :: Cl-                                 |            0 |     J/mol |
| :: H2                                  |      20995.4 |     J/mol |
| :: H4SiO4                              |            0 |     J/mol |
| :: H2SiO4-2                            |       138760 |     J/mol |
| :: H3SiO4-                             |      59952.4 |     J/mol |
| :: Na+                                 |            0 |     J/mol |
| :: NaCO3-                              |     -12467.3 |     J/mol |
| :: NaHCO3                              |     -62600.5 |     J/mol |
| :: OH-                                 |      82980.7 |     J/mol |
| :: NaOH                                |       146768 |     J/mol |
| :: O2                                  |       482815 |     J/mol |
| :: CH4(g)                              |      -250961 |     J/mol |
| :: CO2(g)                              |      -116161 |     J/mol |
| :: H2(g)                               |      934.745 |     J/mol |
| :: H2O(g)                              |      4493.44 |     J/mol |
| :: O2(g)                               |       463224 |     J/mol |
| :: Aragonite                           |       -55008 |     J/mol |
| :: Calcite                             |     -55777.2 |     J/mol |
| :: Chalcedony                          |     -20317.7 |     J/mol |
| :: Halite                              |      10187.7 |     J/mol |
| :: Quartz                              |     -22432.4 |     J/mol |
| :: SiO2(a)                             |     -15672.2 |     J/mol |
| Standard Enthalpy (formation):         |              |           |
| :: CO3-2                               |            0 |     J/mol |
| :: H+                                  |            0 |     J/mol |
| :: H2O                                 |            0 |     J/mol |
| :: CO2                                 |     -2293.23 |     J/mol |
| :: (CO2)2                              |      20161.2 |     J/mol |
| :: HCO3-                               |     -4817.69 |     J/mol |
| :: CH4                                 |      -255247 |     J/mol |
| :: Ca+2                                |            0 |     J/mol |
| :: CaCO3                               |      29562.6 |     J/mol |
| :: CaHCO3+                             |     -499.966 |     J/mol |
| :: CaOH+                               |     0.175702 |     J/mol |
| :: Cl-                                 |            0 |     J/mol |
| :: H2                                  |     -7319.12 |     J/mol |
| :: H4SiO4                              |            0 |     J/mol |
| :: H2SiO4-2                            |        59404 |     J/mol |
| :: H3SiO4-                             |      20603.3 |     J/mol |
| :: Na+                                 |            0 |     J/mol |
| :: NaCO3-                              |      37288.6 |     J/mol |
| :: NaHCO3                              |     -9035.26 |     J/mol |
| :: OH-                                 |        49831 |     J/mol |
| :: NaOH                                |      49837.1 |     J/mol |
| :: O2                                  |       563955 |     J/mol |
| :: CH4(g)                              |      -250181 |     J/mol |
| :: CO2(g)                              |      11974.3 |     J/mol |
| :: H2(g)                               |     -7422.91 |     J/mol |
| :: H2O(g)                              |        42523 |     J/mol |
| :: O2(g)                               |       570144 |     J/mol |
| :: Aragonite                           |      23074.4 |     J/mol |
| :: Calcite                             |      21853.7 |     J/mol |
| :: Chalcedony                          |     -19743.7 |     J/mol |
| :: Halite                              |     -1356.71 |     J/mol |
| :: Quartz                              |     -25047.4 |     J/mol |
| :: SiO2(a)                             |     -14013.9 |     J/mol |
| Standard Entropy (formation):          |              |           |
| :: CO3-2                               |            0 | J/(mol*K) |
| :: H+                                  |            0 | J/(mol*K) |
| :: H2O                                 |            0 | J/(mol*K) |
| :: CO2                                 |      307.485 | J/(mol*K) |
| :: (CO2)2                              |      34.7881 | J/(mol*K) |
| :: HCO3-                               |      179.604 | J/(mol*K) |
| :: CH4                                 |     -70.2785 | J/(mol*K) |
| :: Ca+2                                |            0 | J/(mol*K) |
| :: CaCO3                               |      158.577 | J/(mol*K) |
| :: CaHCO3+                             |       216.08 | J/(mol*K) |
| :: CaOH+                               |      -244.67 | J/(mol*K) |
| :: Cl-                                 |            0 | J/(mol*K) |
| :: H2                                  |     -84.9904 | J/(mol*K) |
| :: H4SiO4                              |            0 | J/(mol*K) |
| :: H2SiO4-2                            |       -238.2 | J/(mol*K) |
| :: H3SiO4-                             |     -118.112 | J/(mol*K) |
| :: Na+                                 |            0 | J/(mol*K) |
| :: NaCO3-                              |       149.35 | J/(mol*K) |
| :: NaHCO3                              |      160.784 | J/(mol*K) |
| :: OH-                                 |     -99.5039 | J/(mol*K) |
| :: NaOH                                |     -290.951 | J/(mol*K) |
| :: O2                                  |      243.555 | J/(mol*K) |
| :: CH4(g)                              |       2.3422 | J/(mol*K) |
| :: CO2(g)                              |      384.619 | J/(mol*K) |
| :: H2(g)                               |     -25.0867 | J/(mol*K) |
| :: H2O(g)                              |      114.151 | J/(mol*K) |
| :: O2(g)                               |      320.938 | J/(mol*K) |
| :: Aragonite                           |      234.376 | J/(mol*K) |
| :: Calcite                             |      233.021 | J/(mol*K) |
| :: Chalcedony                          |      1.72303 | J/(mol*K) |
| :: Halite                              |     -34.6523 | J/(mol*K) |
| :: Quartz                              |     -7.84935 | J/(mol*K) |
| :: SiO2(a)                             |      4.97764 | J/(mol*K) |
| Standard Internal Energy (formation):  |              |           |
| :: CO3-2                               |      9.41594 |     J/mol |
| :: H+                                  |            0 |     J/mol |
| :: H2O                                 |     -27.8329 |     J/mol |
| :: CO2                                 |      -2348.2 |     J/mol |
| :: (CO2)2                              |      20051.2 |     J/mol |
| :: HCO3-                               |     -4856.83 |     J/mol |
| :: CH4                                 |      -255304 |     J/mol |
| :: Ca+2                                |      28.0211 |     J/mol |
| :: CaCO3                               |      29584.5 |     J/mol |
| :: CaHCO3+                             |     -515.795 |     J/mol |
| :: CaOH+                               |     0.175702 |     J/mol |
| :: Cl-                                 |     -27.3876 |     J/mol |
| :: H2                                  |     -7362.55 |     J/mol |
| :: H4SiO4                              |     -76.1131 |     J/mol |
| :: H2SiO4-2                            |        59404 |     J/mol |
| :: H3SiO4-                             |      20560.8 |     J/mol |
| :: Na+                                 |     0.434858 |     J/mol |
| :: NaCO3-                              |      37288.6 |     J/mol |
| :: NaHCO3                              |        -9038 |     J/mol |
| :: OH-                                 |      49837.1 |     J/mol |
| :: NaOH                                |      49837.1 |     J/mol |
| :: O2                                  |       563906 |     J/mol |
| :: CH4(g)                              |      -250181 |     J/mol |
| :: CO2(g)                              |      11974.3 |     J/mol |
| :: H2(g)                               |     -7422.91 |     J/mol |
| :: H2O(g)                              |        42523 |     J/mol |
| :: O2(g)                               |       570144 |     J/mol |
| :: Aragonite                           |      23022.7 |     J/mol |
| :: Calcite                             |      21797.7 |     J/mol |
| :: Chalcedony                          |     -19778.8 |     J/mol |
| :: Halite                              |      -1397.9 |     J/mol |
| :: Quartz                              |     -25081.9 |     J/mol |
| :: SiO2(a)                             |     -14013.9 |     J/mol |
| Standard Helmholtz Energy (formation): |              |           |
| :: CO3-2                               |      9.41594 |     J/mol |
| :: H+                                  |            0 |     J/mol |
| :: H2O                                 |     -27.8329 |     J/mol |
| :: CO2                                 |      -104787 |     J/mol |
| :: (CO2)2                              |      8461.58 |     J/mol |
| :: HCO3-                               |     -64691.8 |     J/mol |
| :: CH4                                 |      -231891 |     J/mol |
| :: Ca+2                                |      28.0211 |     J/mol |
| :: CaCO3                               |     -23245.3 |     J/mol |
| :: CaHCO3+                             |     -72502.9 |     J/mol |
| :: CaOH+                               |        81512 |     J/mol |
| :: Cl-                                 |     -27.3876 |     J/mol |
| :: H2                                  |        20952 |     J/mol |
| :: H4SiO4                              |     -76.1131 |     J/mol |
| :: H2SiO4-2                            |       138760 |     J/mol |
| :: H3SiO4-                             |      59909.9 |     J/mol |
| :: Na+                                 |     0.434858 |     J/mol |
| :: NaCO3-                              |     -12467.2 |     J/mol |
| :: NaHCO3                              |     -62603.3 |     J/mol |
| :: OH-                                 |      82986.9 |     J/mol |
| :: NaOH                                |       146768 |     J/mol |
| :: O2                                  |       482766 |     J/mol |
| :: CH4(g)                              |      -250961 |     J/mol |
| :: CO2(g)                              |      -116161 |     J/mol |
| :: H2(g)                               |      934.745 |     J/mol |
| :: H2O(g)                              |      4493.44 |     J/mol |
| :: O2(g)                               |       463224 |     J/mol |
| :: Aragonite                           |     -55059.8 |     J/mol |
| :: Calcite                             |     -55833.3 |     J/mol |
| :: Chalcedony                          |     -20352.8 |     J/mol |
| :: Halite                              |      10146.5 |     J/mol |
| :: Quartz                              |     -22466.9 |     J/mol |
| :: SiO2(a)                             |     -15672.2 |     J/mol |
| Standard Heat Capacity (constant P):   |              |           |
| :: CO3-2                               |            0 | J/(mol*K) |
| :: H+                                  |            0 | J/(mol*K) |
| :: H2O                                 |            0 | J/(mol*K) |
| :: CO2                                 |            0 | J/(mol*K) |
| :: (CO2)2                              |            0 | J/(mol*K) |
| :: HCO3-                               |            0 | J/(mol*K) |
| :: CH4                                 |            0 | J/(mol*K) |
| :: Ca+2                                |            0 | J/(mol*K) |
| :: CaCO3                               |            0 | J/(mol*K) |
| :: CaHCO3+                             |            0 | J/(mol*K) |
| :: CaOH+                               |            0 | J/(mol*K) |
| :: Cl-                                 |            0 | J/(mol*K) |
| :: H2                                  |            0 | J/(mol*K) |
| :: H4SiO4                              |            0 | J/(mol*K) |
| :: H2SiO4-2                            |            0 | J/(mol*K) |
| :: H3SiO4-                             |            0 | J/(mol*K) |
| :: Na+                                 |            0 | J/(mol*K) |
| :: NaCO3-                              |            0 | J/(mol*K) |
| :: NaHCO3                              |            0 | J/(mol*K) |
| :: OH-                                 |            0 | J/(mol*K) |
| :: NaOH                                |            0 | J/(mol*K) |
| :: O2                                  |            0 | J/(mol*K) |
| :: CH4(g)                              |            0 | J/(mol*K) |
| :: CO2(g)                              |            0 | J/(mol*K) |
| :: H2(g)                               |            0 | J/(mol*K) |
| :: H2O(g)                              |            0 | J/(mol*K) |
| :: O2(g)                               |            0 | J/(mol*K) |
| :: Aragonite                           |            0 | J/(mol*K) |
| :: Calcite                             |            0 | J/(mol*K) |
| :: Chalcedony                          |            0 | J/(mol*K) |
| :: Halite                              |            0 | J/(mol*K) |
| :: Quartz                              |            0 | J/(mol*K) |
| :: SiO2(a)                             |            0 | J/(mol*K) |
| Standard Heat Capacity (constant V):   |              |           |
| :: CO3-2                               |            0 | J/(mol*K) |
| :: H+                                  |            0 | J/(mol*K) |
| :: H2O                                 |            0 | J/(mol*K) |
| :: CO2                                 |            0 | J/(mol*K) |
| :: (CO2)2                              |            0 | J/(mol*K) |
| :: HCO3-                               |            0 | J/(mol*K) |
| :: CH4                                 |            0 | J/(mol*K) |
| :: Ca+2                                |            0 | J/(mol*K) |
| :: CaCO3                               |            0 | J/(mol*K) |
| :: CaHCO3+                             |            0 | J/(mol*K) |
| :: CaOH+                               |            0 | J/(mol*K) |
| :: Cl-                                 |            0 | J/(mol*K) |
| :: H2                                  |            0 | J/(mol*K) |
| :: H4SiO4                              |            0 | J/(mol*K) |
| :: H2SiO4-2                            |            0 | J/(mol*K) |
| :: H3SiO4-                             |            0 | J/(mol*K) |
| :: Na+                                 |            0 | J/(mol*K) |
| :: NaCO3-                              |            0 | J/(mol*K) |
| :: NaHCO3                              |            0 | J/(mol*K) |
| :: OH-                                 |            0 | J/(mol*K) |
| :: NaOH                                |            0 | J/(mol*K) |
| :: O2                                  |            0 | J/(mol*K) |
| :: CH4(g)                              |            0 | J/(mol*K) |
| :: CO2(g)                              |            0 | J/(mol*K) |
| :: H2(g)                               |            0 | J/(mol*K) |
| :: H2O(g)                              |            0 | J/(mol*K) |
| :: O2(g)                               |            0 | J/(mol*K) |
| :: Aragonite                           |            0 | J/(mol*K) |
| :: Calcite                             |            0 | J/(mol*K) |
| :: Chalcedony                          |            0 | J/(mol*K) |
| :: Halite                              |            0 | J/(mol*K) |
| :: Quartz                              |            0 | J/(mol*K) |
| :: SiO2(a)                             |            0 | 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                            |       343.15 |         K |
| Pressure                               |  1.51988e+06 |        Pa |
| Volume                                 |   0.00195689 |        m3 |
| Gibbs Energy                           |       -82231 |         J |
| Enthalpy                               |      8403.56 |         J |
| Entropy                                |      264.125 |       J/K |
| Internal Energy                        |      5429.33 |         J |
| Helmholtz Energy                       |     -85205.2 |         J |
| Charge                                 | -3.33463e-16 |       mol |
| Element Amount:                        |              |           |
| :: H                                   |      111.012 |       mol |
| :: C                                   |     0.709991 |       mol |
| :: O                                   |      56.9695 |       mol |
| :: Na                                  |            2 |       mol |
| :: Si                                  |    0.0166433 |       mol |
| :: Cl                                  |            2 |       mol |
| :: Ca                                  |    0.0099909 |       mol |
| Species Amount:                        |              |           |
| :: CO3-2                               |  6.44574e-07 |       mol |
| :: H+                                  |  1.50459e-05 |       mol |
| :: H2O                                 |      55.4883 |       mol |
| :: CO2                                 |     0.194174 |       mol |
| :: (CO2)2                              |        1e-16 |       mol |
| :: HCO3-                               |    0.0164359 |       mol |
| :: CH4                                 |        1e-16 |       mol |
| :: Ca+2                                |   0.00943427 |       mol |
| :: CaCO3                               |  3.97024e-07 |       mol |
| :: CaHCO3+                             |   0.00055623 |       mol |
| :: CaOH+                               |  4.60427e-11 |       mol |
| :: Cl-                                 |            2 |       mol |
| :: H2                                  |        1e-16 |       mol |
| :: H4SiO4                              |  0.000281428 |       mol |
| :: H2SiO4-2                            |  1.10506e-14 |       mol |
| :: H3SiO4-                             |  2.05598e-08 |       mol |
| :: Na+                                 |        1.997 |       mol |
| :: NaCO3-                              |  7.55894e-06 |       mol |
| :: NaHCO3                              |   0.00298745 |       mol |
| :: OH-                                 |  1.32994e-08 |       mol |
| :: NaOH                                |        1e-16 |       mol |
| :: O2                                  |        1e-16 |       mol |
| :: CH4(g)                              |        1e-16 |       mol |
| :: CO2(g)                              |     0.495829 |       mol |
| :: H2(g)                               |        1e-16 |       mol |
| :: H2O(g)                              |   0.00734896 |       mol |
| :: O2(g)                               |        1e-16 |       mol |
| :: Aragonite                           |        1e-16 |       mol |
| :: Calcite                             |        1e-16 |       mol |
| :: Chalcedony                          |  1.30988e-16 |       mol |
| :: Halite                              |        1e-16 |       mol |
| :: Quartz                              |    0.0163618 |       mol |
| :: SiO2(a)                             |        1e-16 |       mol |
| Mole Fraction:                         |              |           |
| :: CO3-2                               |  1.07952e-08 |   mol/mol |
| :: H+                                  |  2.51986e-07 |   mol/mol |
| :: H2O                                 |     0.929309 |   mol/mol |
| :: CO2                                 |   0.00325199 |   mol/mol |
| :: (CO2)2                              |  1.67478e-18 |   mol/mol |
| :: HCO3-                               |  0.000275266 |   mol/mol |
| :: CH4                                 |  1.67478e-18 |   mol/mol |
| :: Ca+2                                |  0.000158004 |   mol/mol |
| :: CaCO3                               |   6.6493e-09 |   mol/mol |
| :: CaHCO3+                             |  9.31565e-06 |   mol/mol |
| :: CaOH+                               |  7.71116e-13 |   mol/mol |
| :: Cl-                                 |    0.0334957 |   mol/mol |
| :: H2                                  |  1.67478e-18 |   mol/mol |
| :: H4SiO4                              |  4.71331e-06 |   mol/mol |
| :: H2SiO4-2                            |  1.85074e-16 |   mol/mol |
| :: H3SiO4-                             |  3.44331e-10 |   mol/mol |
| :: Na+                                 |    0.0334455 |   mol/mol |
| :: NaCO3-                              |  1.26596e-07 |   mol/mol |
| :: NaHCO3                              |  5.00334e-05 |   mol/mol |
| :: OH-                                 |  2.22736e-10 |   mol/mol |
| :: NaOH                                |  1.67478e-18 |   mol/mol |
| :: O2                                  |  1.67478e-18 |   mol/mol |
| :: CH4(g)                              |  1.98737e-16 |   mol/mol |
| :: CO2(g)                              |     0.985395 |   mol/mol |
| :: H2(g)                               |  1.98737e-16 |   mol/mol |
| :: H2O(g)                              |    0.0146051 |   mol/mol |
| :: O2(g)                               |  1.98737e-16 |   mol/mol |
| :: Aragonite                           |            1 |   mol/mol |
| :: Calcite                             |            1 |   mol/mol |
| :: Chalcedony                          |            1 |   mol/mol |
| :: Halite                              |            1 |   mol/mol |
| :: Quartz                              |            1 |   mol/mol |
| :: SiO2(a)                             |            1 |   mol/mol |
| Activity Coefficient:                  |              |           |
| :: CO3-2                               |    0.0592655 |         - |
| :: H+                                  |       1.0041 |         - |
| :: H2O                                 |     0.996446 |         - |
| :: CO2                                 |      1.37659 |         - |
| :: (CO2)2                              |            1 |         - |
| :: HCO3-                               |     0.557782 |         - |
| :: CH4                                 |            1 |         - |
| :: Ca+2                                |     0.163006 |         - |
| :: CaCO3                               |            1 |         - |
| :: CaHCO3+                             |     0.359228 |         - |
| :: CaOH+                               |     0.359228 |         - |
| :: Cl-                                 |     0.667645 |         - |
| :: H2                                  |            1 |         - |
| :: H4SiO4                              |            1 |         - |
| :: H2SiO4-2                            |    0.0116342 |         - |
| :: H3SiO4-                             |     0.359858 |         - |
| :: Na+                                 |      0.68373 |         - |
| :: NaCO3-                              |     0.359858 |         - |
| :: NaHCO3                              |            1 |         - |
| :: OH-                                 |     0.550227 |         - |
| :: NaOH                                |            1 |         - |
| :: O2                                  |            1 |         - |
| :: CH4(g)                              |     0.986424 |         - |
| :: CO2(g)                              |     0.947625 |         - |
| :: H2(g)                               |      1.04727 |         - |
| :: H2O(g)                              |     0.866819 |         - |
| :: O2(g)                               |       1.0112 |         - |
| :: Aragonite                           |            1 |         - |
| :: Calcite                             |            1 |         - |
| :: Chalcedony                          |            1 |         - |
| :: Halite                              |            1 |         - |
| :: Quartz                              |            1 |         - |
| :: SiO2(a)                             |            1 |         - |
| Activity:                              |              |           |
| :: CO3-2                               |  3.82149e-08 |         - |
| :: H+                                  |  1.51131e-05 |         - |
| :: H2O                                 |     0.926006 |         - |
| :: CO2                                 |     0.267394 |         - |
| :: (CO2)2                              |  1.00036e-16 |         - |
| :: HCO3-                               |   0.00917099 |         - |
| :: CH4                                 |  1.00036e-16 |         - |
| :: Ca+2                                |    0.0015384 |         - |
| :: CaCO3                               |  3.97169e-07 |         - |
| :: CaHCO3+                             |  0.000199886 |         - |
| :: CaOH+                               |  1.65459e-11 |         - |
| :: Cl-                                 |      1.33577 |         - |
| :: H2                                  |  1.00036e-16 |         - |
| :: H4SiO4                              |   0.00028153 |         - |
| :: H2SiO4-2                            |  1.28612e-16 |         - |
| :: H3SiO4-                             |  7.40129e-09 |         - |
| :: Na+                                 |      1.36591 |         - |
| :: NaCO3-                              |  2.72113e-06 |         - |
| :: NaHCO3                              |   0.00298854 |         - |
| :: OH-                                 |  7.32034e-09 |         - |
| :: NaOH                                |  1.00036e-16 |         - |
| :: O2                                  |  1.00036e-16 |         - |
| :: CH4(g)                              |  2.97955e-15 |         - |
| :: CO2(g)                              |      14.1924 |         - |
| :: H2(g)                               |  3.16334e-15 |         - |
| :: H2O(g)                              |     0.192416 |         - |
| :: O2(g)                               |  3.05438e-15 |         - |
| :: Aragonite                           |            1 |         - |
| :: Calcite                             |            1 |         - |
| :: Chalcedony                          |            1 |         - |
| :: Halite                              |            1 |         - |
| :: Quartz                              |            1 |         - |
| :: SiO2(a)                             |            1 |         - |
| lg(Activity):                          |              |           |
| :: CO3-2                               |     -7.41777 |         - |
| :: H+                                  |     -4.82065 |         - |
| :: H2O                                 |   -0.0333862 |         - |
| :: CO2                                 |    -0.572848 |         - |
| :: (CO2)2                              |     -15.9998 |         - |
| :: HCO3-                               |     -2.03758 |         - |
| :: CH4                                 |     -15.9998 |         - |
| :: Ca+2                                |     -2.81293 |         - |
| :: CaCO3                               |     -6.40103 |         - |
| :: CaHCO3+                             |     -3.69922 |         - |
| :: CaOH+                               |     -10.7813 |         - |
| :: Cl-                                 |     0.125733 |         - |
| :: H2                                  |     -15.9998 |         - |
| :: H4SiO4                              |     -3.55048 |         - |
| :: H2SiO4-2                            |     -15.8907 |         - |
| :: H3SiO4-                             |     -8.13069 |         - |
| :: Na+                                 |     0.135421 |         - |
| :: NaCO3-                              |     -5.56525 |         - |
| :: NaHCO3                              |     -2.52454 |         - |
| :: OH-                                 |     -8.13547 |         - |
| :: NaOH                                |     -15.9998 |         - |
| :: O2                                  |     -15.9998 |         - |
| :: CH4(g)                              |     -14.5258 |         - |
| :: CO2(g)                              |      1.15205 |         - |
| :: H2(g)                               |     -14.4999 |         - |
| :: H2O(g)                              |     -0.71576 |         - |
| :: O2(g)                               |     -14.5151 |         - |
| :: Aragonite                           |            0 |         - |
| :: Calcite                             |            0 |         - |
| :: Chalcedony                          |            0 |         - |
| :: Halite                              |            0 |         - |
| :: Quartz                              |            0 |         - |
| :: SiO2(a)                             |            0 |         - |
| ln(Activity):                          |              |           |
| :: CO3-2                               |       -17.08 |         - |
| :: H+                                  |     -11.0999 |         - |
| :: H2O                                 |   -0.0768746 |         - |
| :: CO2                                 |     -1.31903 |         - |
| :: (CO2)2                              |      -36.841 |         - |
| :: HCO3-                               |     -4.69171 |         - |
| :: CH4                                 |      -36.841 |         - |
| :: Ca+2                                |     -6.47701 |         - |
| :: CaCO3                               |     -14.7389 |         - |
| :: CaHCO3+                             |     -8.51776 |         - |
| :: CaOH+                               |     -24.8249 |         - |
| :: Cl-                                 |     0.289512 |         - |
| :: H2                                  |      -36.841 |         - |
| :: H4SiO4                              |     -8.17527 |         - |
| :: H2SiO4-2                            |     -36.5897 |         - |
| :: H3SiO4-                             |     -18.7216 |         - |
| :: Na+                                 |     0.311819 |         - |
| :: NaCO3-                              |     -12.8145 |         - |
| :: NaHCO3                              |     -5.81297 |         - |
| :: OH-                                 |     -18.7326 |         - |
| :: NaOH                                |      -36.841 |         - |
| :: O2                                  |      -36.841 |         - |
| :: CH4(g)                              |      -33.447 |         - |
| :: CO2(g)                              |       2.6527 |         - |
| :: H2(g)                               |     -33.3871 |         - |
| :: H2O(g)                              |      -1.6481 |         - |
| :: O2(g)                               |     -33.4222 |         - |
| :: Aragonite                           |            0 |         - |
| :: Calcite                             |            0 |         - |
| :: Chalcedony                          |            0 |         - |
| :: Halite                              |            0 |         - |
| :: Quartz                              |            0 |         - |
| :: SiO2(a)                             |            0 |         - |
| Chemical Potential:                    |              |           |
| :: CO3-2                               |     -48731.2 |     J/mol |
| :: H+                                  |     -31669.3 |     J/mol |
| :: H2O                                 |     -219.331 |     J/mol |
| :: CO2                                 |      -111654 |     J/mol |
| :: (CO2)2                              |     -96862.6 |     J/mol |
| :: HCO3-                               |     -79875.4 |     J/mol |
| :: CH4                                 |      -336239 |     J/mol |
| :: Ca+2                                |     -18479.6 |     J/mol |
| :: CaCO3                               |     -66929.4 |     J/mol |
| :: CaHCO3+                             |     -98997.7 |     J/mol |
| :: CaOH+                               |      13130.8 |     J/mol |
| :: Cl-                                 |      826.008 |     J/mol |
| :: H2                                  |       -83266 |     J/mol |
| :: H4SiO4                              |     -23324.9 |     J/mol |
| :: H2SiO4-2                            |      36810.1 |     J/mol |
| :: H3SiO4-                             |      7738.57 |     J/mol |
| :: Na+                                 |      889.654 |     J/mol |
| :: NaCO3-                              |     -50520.7 |     J/mol |
| :: NaHCO3                              |     -80834.3 |     J/mol |
| :: OH-                                 |      30556.6 |     J/mol |
| :: NaOH                                |      44592.9 |     J/mol |
| :: O2                                  |       375268 |     J/mol |
| :: CH4(g)                              |      -346374 |     J/mol |
| :: CO2(g)                              |      -112503 |     J/mol |
| :: H2(g)                               |     -94054.4 |     J/mol |
| :: H2O(g)                              |     -1345.26 |     J/mol |
| :: O2(g)                               |       364682 |     J/mol |
| :: Aragonite                           |     -57410.4 |     J/mol |
| :: Calcite                             |       -58166 |     J/mol |
| :: Chalcedony                          |     -20334.1 |     J/mol |
| :: Halite                              |      10534.4 |     J/mol |
| :: Quartz                              |     -22353.1 |     J/mol |
| :: SiO2(a)                             |     -15721.2 |     J/mol |
| Standard Volume:                       |              |           |
| :: CO3-2                               |   -7.503e-06 |    m3/mol |
| :: H+                                  |            0 |    m3/mol |
| :: H2O                                 |  1.84141e-05 |    m3/mol |
| :: CO2                                 |  3.67438e-05 |    m3/mol |
| :: (CO2)2                              |  7.34875e-05 |    m3/mol |
| :: HCO3-                               |  2.56842e-05 |    m3/mol |
| :: CH4                                 |   3.8721e-05 |    m3/mol |
| :: Ca+2                                | -1.86934e-05 |    m3/mol |
| :: CaCO3                               | -1.44028e-05 |    m3/mol |
| :: CaHCO3+                             |  1.04904e-05 |    m3/mol |
| :: CaOH+                               |            0 |    m3/mol |
| :: Cl-                                 |  1.77214e-05 |    m3/mol |
| :: H2                                  |  2.85712e-05 |    m3/mol |
| :: H4SiO4                              |  4.97054e-05 |    m3/mol |
| :: H2SiO4-2                            |            0 |    m3/mol |
| :: H3SiO4-                             |  2.76862e-05 |    m3/mol |
| :: Na+                                 | -9.40319e-08 |    m3/mol |
| :: NaCO3-                              | -3.84586e-07 |    m3/mol |
| :: NaHCO3                              |  1.80331e-06 |    m3/mol |
| :: OH-                                 | -4.33505e-06 |    m3/mol |
| :: NaOH                                |            0 |    m3/mol |
| :: O2                                  |   3.2753e-05 |    m3/mol |
| :: CH4(g)                              |            0 |    m3/mol |
| :: CO2(g)                              |            0 |    m3/mol |
| :: H2(g)                               |            0 |    m3/mol |
| :: H2O(g)                              |            0 |    m3/mol |
| :: O2(g)                               |            0 |    m3/mol |
| :: Aragonite                           |    3.404e-05 |    m3/mol |
| :: Calcite                             |     3.69e-05 |    m3/mol |
| :: Chalcedony                          |     2.31e-05 |    m3/mol |
| :: Halite                              |     2.71e-05 |    m3/mol |
| :: Quartz                              |    2.267e-05 |    m3/mol |
| :: SiO2(a)                             |            0 |    m3/mol |
| Standard Gibbs Energy (formation):     |              |           |
| :: CO3-2                               |            0 |     J/mol |
| :: H+                                  |            0 |     J/mol |
| :: H2O                                 |            0 |     J/mol |
| :: CO2                                 |      -107891 |     J/mol |
| :: (CO2)2                              |      8248.71 |     J/mol |
| :: HCO3-                               |     -66489.5 |     J/mol |
| :: CH4                                 |      -231127 |     J/mol |
| :: Ca+2                                |            0 |     J/mol |
| :: CaCO3                               |     -24877.7 |     J/mol |
| :: CaHCO3+                             |     -74695.7 |     J/mol |
| :: CaOH+                               |      83958.9 |     J/mol |
| :: Cl-                                 |            0 |     J/mol |
| :: H2                                  |      21845.3 |     J/mol |
| :: H4SiO4                              |            0 |     J/mol |
| :: H2SiO4-2                            |       141205 |     J/mol |
| :: H3SiO4-                             |      61153.3 |     J/mol |
| :: Na+                                 |            0 |     J/mol |
| :: NaCO3-                              |     -13959.7 |     J/mol |
| :: NaHCO3                              |     -64249.3 |     J/mol |
| :: OH-                                 |      84002.8 |     J/mol |
| :: NaOH                                |       149704 |     J/mol |
| :: O2                                  |       480380 |     J/mol |
| :: CH4(g)                              |      -250946 |     J/mol |
| :: CO2(g)                              |      -120071 |     J/mol |
| :: H2(g)                               |      1202.72 |     J/mol |
| :: H2O(g)                              |      3356.93 |     J/mol |
| :: O2(g)                               |       460039 |     J/mol |
| :: Aragonite                           |     -57410.4 |     J/mol |
| :: Calcite                             |       -58166 |     J/mol |
| :: Chalcedony                          |     -20334.1 |     J/mol |
| :: Halite                              |      10534.4 |     J/mol |
| :: Quartz                              |     -22353.1 |     J/mol |
| :: SiO2(a)                             |     -15721.2 |     J/mol |
| Standard Enthalpy (formation):         |              |           |
| :: CO3-2                               |            0 |     J/mol |
| :: H+                                  |            0 |     J/mol |
| :: H2O                                 |            0 |     J/mol |
| :: CO2                                 |      3558.23 |     J/mol |
| :: (CO2)2                              |      18832.9 |     J/mol |
| :: HCO3-                               |     -1952.67 |     J/mol |
| :: CH4                                 |      -255243 |     J/mol |
| :: Ca+2                                |            0 |     J/mol |
| :: CaCO3                               |      31187.7 |     J/mol |
| :: CaHCO3+                             |      3075.75 |     J/mol |
| :: CaOH+                               |     0.396319 |     J/mol |
| :: Cl-                                 |            0 |     J/mol |
| :: H2                                  |     -7319.13 |     J/mol |
| :: H4SiO4                              |            0 |     J/mol |
| :: H2SiO4-2                            |      55242.9 |     J/mol |
| :: H3SiO4-                             |      19284.1 |     J/mol |
| :: Na+                                 |            0 |     J/mol |
| :: NaCO3-                              |      37289.7 |     J/mol |
| :: NaHCO3                              |     -6170.41 |     J/mol |
| :: OH-                                 |        47972 |     J/mol |
| :: NaOH                                |      47978.3 |     J/mol |
| :: O2                                  |       563956 |     J/mol |
| :: CH4(g)                              |      -252584 |     J/mol |
| :: CO2(g)                              |      16384.8 |     J/mol |
| :: H2(g)                               |     -8573.07 |     J/mol |
| :: H2O(g)                              |      42174.7 |     J/mol |
| :: O2(g)                               |       568451 |     J/mol |
| :: Aragonite                           |      27222.1 |     J/mol |
| :: Calcite                             |      26001.4 |     J/mol |
| :: Chalcedony                          |     -19742.9 |     J/mol |
| :: Halite                              |     -1356.56 |     J/mol |
| :: Quartz                              |     -25046.6 |     J/mol |
| :: SiO2(a)                             |     -14013.1 |     J/mol |
| Standard Entropy (formation):          |              |           |
| :: CO3-2                               |            0 | J/(mol*K) |
| :: H+                                  |            0 | J/(mol*K) |
| :: H2O                                 |            0 | J/(mol*K) |
| :: CO2                                 |      324.783 | J/(mol*K) |
| :: (CO2)2                              |      30.8443 | J/(mol*K) |
| :: HCO3-                               |      188.072 | J/(mol*K) |
| :: CH4                                 |     -70.2785 | J/(mol*K) |
| :: Ca+2                                |            0 | J/(mol*K) |
| :: CaCO3                               |      163.385 | J/(mol*K) |
| :: CaHCO3+                             |       226.64 | J/(mol*K) |
| :: CaOH+                               |      -244.67 | J/(mol*K) |
| :: Cl-                                 |            0 | J/(mol*K) |
| :: H2                                  |     -84.9904 | J/(mol*K) |
| :: H4SiO4                              |            0 | J/(mol*K) |
| :: H2SiO4-2                            |     -250.507 | J/(mol*K) |
| :: H3SiO4-                             |     -122.014 | J/(mol*K) |
| :: Na+                                 |            0 | J/(mol*K) |
| :: NaCO3-                              |       149.35 | J/(mol*K) |
| :: NaHCO3                              |      169.252 | J/(mol*K) |
| :: OH-                                 |         -105 | J/(mol*K) |
| :: NaOH                                |     -296.447 | J/(mol*K) |
| :: O2                                  |      243.555 | J/(mol*K) |
| :: CH4(g)                              |     -4.77434 | J/(mol*K) |
| :: CO2(g)                              |      397.657 | J/(mol*K) |
| :: H2(g)                               |     -28.4884 | J/(mol*K) |
| :: H2O(g)                              |      113.122 | J/(mol*K) |
| :: O2(g)                               |       315.93 | J/(mol*K) |
| :: Aragonite                           |      246.634 | J/(mol*K) |
| :: Calcite                             |      245.279 | J/(mol*K) |
| :: Chalcedony                          |      1.72303 | J/(mol*K) |
| :: Halite                              |     -34.6523 | J/(mol*K) |
| :: Quartz                              |     -7.84935 | J/(mol*K) |
| :: SiO2(a)                             |      4.97764 | J/(mol*K) |
| Standard Internal Energy (formation):  |              |           |
| :: CO3-2                               |      11.4036 |     J/mol |
| :: H+                                  |            0 |     J/mol |
| :: H2O                                 |     -27.9871 |     J/mol |
| :: CO2                                 |      3502.38 |     J/mol |
| :: (CO2)2                              |      18721.2 |     J/mol |
| :: HCO3-                               |     -1991.71 |     J/mol |
| :: CH4                                 |      -255302 |     J/mol |
| :: Ca+2                                |      28.4117 |     J/mol |
| :: CaCO3                               |      31209.6 |     J/mol |
| :: CaHCO3+                             |       3059.8 |     J/mol |
| :: CaOH+                               |     0.396319 |     J/mol |
| :: Cl-                                 |     -26.9344 |     J/mol |
| :: H2                                  |     -7362.55 |     J/mol |
| :: H4SiO4                              |      -75.546 |     J/mol |
| :: H2SiO4-2                            |      55242.9 |     J/mol |
| :: H3SiO4-                             |        19242 |     J/mol |
| :: Na+                                 |     0.142917 |     J/mol |
| :: NaCO3-                              |      37290.3 |     J/mol |
| :: NaHCO3                              |     -6173.16 |     J/mol |
| :: OH-                                 |      47978.6 |     J/mol |
| :: NaOH                                |      47978.3 |     J/mol |
| :: O2                                  |       563906 |     J/mol |
| :: CH4(g)                              |      -252584 |     J/mol |
| :: CO2(g)                              |      16384.8 |     J/mol |
| :: H2(g)                               |     -8573.07 |     J/mol |
| :: H2O(g)                              |      42174.7 |     J/mol |
| :: O2(g)                               |       568451 |     J/mol |
| :: Aragonite                           |      27170.4 |     J/mol |
| :: Calcite                             |      25945.4 |     J/mol |
| :: Chalcedony                          |       -19778 |     J/mol |
| :: Halite                              |     -1397.75 |     J/mol |
| :: Quartz                              |     -25081.1 |     J/mol |
| :: SiO2(a)                             |     -14013.1 |     J/mol |
| Standard Helmholtz Energy (formation): |              |           |
| :: CO3-2                               |      11.4036 |     J/mol |
| :: H+                                  |            0 |     J/mol |
| :: H2O                                 |     -27.9871 |     J/mol |
| :: CO2                                 |      -107947 |     J/mol |
| :: (CO2)2                              |      8137.01 |     J/mol |
| :: HCO3-                               |     -66528.5 |     J/mol |
| :: CH4                                 |      -231186 |     J/mol |
| :: Ca+2                                |      28.4117 |     J/mol |
| :: CaCO3                               |     -24855.8 |     J/mol |
| :: CaHCO3+                             |     -74711.6 |     J/mol |
| :: CaOH+                               |      83958.9 |     J/mol |
| :: Cl-                                 |     -26.9344 |     J/mol |
| :: H2                                  |      21801.9 |     J/mol |
| :: H4SiO4                              |      -75.546 |     J/mol |
| :: H2SiO4-2                            |       141205 |     J/mol |
| :: H3SiO4-                             |      61111.3 |     J/mol |
| :: Na+                                 |     0.142917 |     J/mol |
| :: NaCO3-                              |     -13959.1 |     J/mol |
| :: NaHCO3                              |     -64252.1 |     J/mol |
| :: OH-                                 |      84009.4 |     J/mol |
| :: NaOH                                |       149704 |     J/mol |
| :: O2                                  |       480330 |     J/mol |
| :: CH4(g)                              |      -250946 |     J/mol |
| :: CO2(g)                              |      -120071 |     J/mol |
| :: H2(g)                               |      1202.72 |     J/mol |
| :: H2O(g)                              |      3356.93 |     J/mol |
| :: O2(g)                               |       460039 |     J/mol |
| :: Aragonite                           |     -57462.2 |     J/mol |
| :: Calcite                             |     -58222.1 |     J/mol |
| :: Chalcedony                          |     -20369.3 |     J/mol |
| :: Halite                              |      10493.2 |     J/mol |
| :: Quartz                              |     -22387.5 |     J/mol |
| :: SiO2(a)                             |     -15721.2 |     J/mol |
| Standard Heat Capacity (constant P):   |              |           |
| :: CO3-2                               |            0 | J/(mol*K) |
| :: H+                                  |            0 | J/(mol*K) |
| :: H2O                                 |            0 | J/(mol*K) |
| :: CO2                                 |            0 | J/(mol*K) |
| :: (CO2)2                              |            0 | J/(mol*K) |
| :: HCO3-                               |            0 | J/(mol*K) |
| :: CH4                                 |            0 | J/(mol*K) |
| :: Ca+2                                |            0 | J/(mol*K) |
| :: CaCO3                               |            0 | J/(mol*K) |
| :: CaHCO3+                             |            0 | J/(mol*K) |
| :: CaOH+                               |            0 | J/(mol*K) |
| :: Cl-                                 |            0 | J/(mol*K) |
| :: H2                                  |            0 | J/(mol*K) |
| :: H4SiO4                              |            0 | J/(mol*K) |
| :: H2SiO4-2                            |            0 | J/(mol*K) |
| :: H3SiO4-                             |            0 | J/(mol*K) |
| :: Na+                                 |            0 | J/(mol*K) |
| :: NaCO3-                              |            0 | J/(mol*K) |
| :: NaHCO3                              |            0 | J/(mol*K) |
| :: OH-                                 |            0 | J/(mol*K) |
| :: NaOH                                |            0 | J/(mol*K) |
| :: O2                                  |            0 | J/(mol*K) |
| :: CH4(g)                              |            0 | J/(mol*K) |
| :: CO2(g)                              |            0 | J/(mol*K) |
| :: H2(g)                               |            0 | J/(mol*K) |
| :: H2O(g)                              |            0 | J/(mol*K) |
| :: O2(g)                               |            0 | J/(mol*K) |
| :: Aragonite                           |            0 | J/(mol*K) |
| :: Calcite                             |            0 | J/(mol*K) |
| :: Chalcedony                          |            0 | J/(mol*K) |
| :: Halite                              |            0 | J/(mol*K) |
| :: Quartz                              |            0 | J/(mol*K) |
| :: SiO2(a)                             |            0 | J/(mol*K) |
| Standard Heat Capacity (constant V):   |              |           |
| :: CO3-2                               |            0 | J/(mol*K) |
| :: H+                                  |            0 | J/(mol*K) |
| :: H2O                                 |            0 | J/(mol*K) |
| :: CO2                                 |            0 | J/(mol*K) |
| :: (CO2)2                              |            0 | J/(mol*K) |
| :: HCO3-                               |            0 | J/(mol*K) |
| :: CH4                                 |            0 | J/(mol*K) |
| :: Ca+2                                |            0 | J/(mol*K) |
| :: CaCO3                               |            0 | J/(mol*K) |
| :: CaHCO3+                             |            0 | J/(mol*K) |
| :: CaOH+                               |            0 | J/(mol*K) |
| :: Cl-                                 |            0 | J/(mol*K) |
| :: H2                                  |            0 | J/(mol*K) |
| :: H4SiO4                              |            0 | J/(mol*K) |
| :: H2SiO4-2                            |            0 | J/(mol*K) |
| :: H3SiO4-                             |            0 | J/(mol*K) |
| :: Na+                                 |            0 | J/(mol*K) |
| :: NaCO3-                              |            0 | J/(mol*K) |
| :: NaHCO3                              |            0 | J/(mol*K) |
| :: OH-                                 |            0 | J/(mol*K) |
| :: NaOH                                |            0 | J/(mol*K) |
| :: O2                                  |            0 | J/(mol*K) |
| :: CH4(g)                              |            0 | J/(mol*K) |
| :: CO2(g)                              |            0 | J/(mol*K) |
| :: H2(g)                               |            0 | J/(mol*K) |
| :: H2O(g)                              |            0 | J/(mol*K) |
| :: O2(g)                               |            0 | J/(mol*K) |
| :: Aragonite                           |            0 | J/(mol*K) |
| :: Calcite                             |            0 | J/(mol*K) |
| :: Chalcedony                          |            0 | J/(mol*K) |
| :: Halite                              |            0 | J/(mol*K) |
| :: Quartz                              |            0 | J/(mol*K) |
| :: SiO2(a)                             |            0 | 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!