Computing chemical properties
Computing chemical properties¶
Written by Allan Leal (ETH Zurich) on Jan 4th, 2022
You have now learned how to create a ChemicalSystem object and ChemicalState objects representing the chemical state of that system. We will now demonstrate how thermodynamic and chemical properties of the system, its phases, and constituting species can be calculated using class ChemicalProps.
Let’s start with a simple chemical system containing a single aqueous phase:
from reaktoro import *
db = PhreeqcDatabase("phreeqc.dat")
solution = AqueousPhase(speciate("H O Na Cl C"))
system = ChemicalSystem(db, solution)
Let’s create a chemical state for this system representing a 1 molal NaCl solution with 0.7 molal dissolved CO2:
state = ChemicalState(system)
state.temperature(60.0, "celsius")
state.pressure(15.0, "atm")
state.set("H2O", 1.0, "kg")
state.set("Na+", 1.0, "mol")
state.set("Cl-", 1.0, "mol")
state.set("CO2", 0.7, "mol")
equilibrate(state)
print(state)
+-----------------+-------------+------+
| Property | Value | Unit |
+-----------------+-------------+------+
| Temperature | 333.1500 | K |
| Pressure | 15.1988 | bar |
| Charge: | -1.0371e-16 | mol |
| Element Amount: | | |
| :: H | 1.1101e+02 | mol |
| :: C | 7.0000e-01 | mol |
| :: O | 5.6906e+01 | mol |
| :: Na | 1.0000e+00 | mol |
| :: Cl | 1.0000e+00 | mol |
| Species Amount: | | |
| :: CO3-2 | 4.9431e-11 | mol |
| :: H+ | 7.1562e-04 | mol |
| :: H2O | 5.5506e+01 | mol |
| :: CO2 | 6.9928e-01 | mol |
| :: (CO2)2 | 1.0000e-16 | mol |
| :: HCO3- | 4.8462e-04 | mol |
| :: CH4 | 1.0000e-16 | mol |
| :: Cl- | 1.0000e+00 | mol |
| :: H2 | 1.0000e-16 | mol |
| :: Na+ | 9.9977e-01 | mol |
| :: NaCO3- | 4.4527e-09 | mol |
| :: NaHCO3 | 2.3098e-04 | mol |
| :: OH- | 1.3012e-10 | mol |
| :: NaOH | 1.0000e-16 | mol |
| :: O2 | 1.0000e-16 | mol |
+-----------------+-------------+------+
Note
We used the convenience method equilibrate above to quickly bring the ChemicalState object state into a state of chemical equilibrium. We will later learn how to use Reaktoro’s Gibbs energy minimization algorithm to perform a wide variety of chemical equilibrium calculations using class EquilibriumSolver together with class EquilibriumSpecs, which allows us to enforce different equilibrium constraints at equilibrium (e.g., fixed pH, pE, Eh, gas fugacity, enthalpy, internal energy, volume, etc.).
We have seen that class ChemicalState is not responsible for computing thermodynamic and chemical properties of the system. It’s primary use is for preparing initial states for chemical equilibrium/kinetics calculations and also to store the result of these computations.
Computing chemical properties of ChemicalSystem objects is a task for class ChemicalProps:
props = ChemicalProps(state)
print(props)
+----------------------------------------+--------------+-----------+
| Property | Value | Unit |
+----------------------------------------+--------------+-----------+
| Temperature | 333.1500 | K |
| Pressure | 15.1988 | bar |
| Volume | 1.0595e-03 | m3 |
| Gibbs Energy | -73283.1995 | J |
| Enthalpy | -1608.0387 | J |
| Entropy | 215.1438 | J/K |
| Internal Energy | -3218.3323 | J |
| Helmholtz Energy | -74893.4931 | J |
| Charge | -1.0371e-16 | mol |
| Element Amount: | | |
| :: H | 1.1101e+02 | mol |
| :: C | 7.0000e-01 | mol |
| :: O | 5.6906e+01 | mol |
| :: Na | 1.0000e+00 | mol |
| :: Cl | 1.0000e+00 | mol |
| Species Amount: | | |
| :: CO3-2 | 4.9431e-11 | mol |
| :: H+ | 7.1562e-04 | mol |
| :: H2O | 5.5506e+01 | mol |
| :: CO2 | 6.9928e-01 | mol |
| :: (CO2)2 | 1.0000e-16 | mol |
| :: HCO3- | 4.8462e-04 | mol |
| :: CH4 | 1.0000e-16 | mol |
| :: Cl- | 1.0000e+00 | mol |
| :: H2 | 1.0000e-16 | mol |
| :: Na+ | 9.9977e-01 | mol |
| :: NaCO3- | 4.4527e-09 | mol |
| :: NaHCO3 | 2.3098e-04 | mol |
| :: OH- | 1.3012e-10 | mol |
| :: NaOH | 1.0000e-16 | mol |
| :: O2 | 1.0000e-16 | mol |
| Mole Fraction: | | |
| :: CO3-2 | 8.4924e-13 | mol/mol |
| :: H+ | 1.2295e-05 | mol/mol |
| :: H2O | 9.5360e-01 | mol/mol |
| :: CO2 | 1.2014e-02 | mol/mol |
| :: (CO2)2 | 1.7180e-18 | mol/mol |
| :: HCO3- | 8.3260e-06 | mol/mol |
| :: CH4 | 1.7180e-18 | mol/mol |
| :: Cl- | 1.7180e-02 | mol/mol |
| :: H2 | 1.7180e-18 | mol/mol |
| :: Na+ | 1.7176e-02 | mol/mol |
| :: NaCO3- | 7.6500e-11 | mol/mol |
| :: NaHCO3 | 3.9684e-06 | mol/mol |
| :: OH- | 2.2354e-12 | mol/mol |
| :: NaOH | 1.7180e-18 | mol/mol |
| :: O2 | 1.7180e-18 | mol/mol |
| Activity Coefficient: | | |
| :: CO3-2 | 1.0000 | - |
| :: H+ | 1.0000 | - |
| :: H2O | 1.0000 | - |
| :: CO2 | 1.0000 | - |
| :: (CO2)2 | 1.0000 | - |
| :: HCO3- | 1.0000 | - |
| :: CH4 | 1.0000 | - |
| :: Cl- | 1.0000 | - |
| :: H2 | 1.0000 | - |
| :: Na+ | 1.0000 | - |
| :: NaCO3- | 1.0000 | - |
| :: NaHCO3 | 1.0000 | - |
| :: OH- | 1.0000 | - |
| :: NaOH | 1.0000 | - |
| :: O2 | 1.0000 | - |
| Activity: | | |
| :: CO3-2 | 4.9434e-11 | - |
| :: H+ | 7.1565e-04 | - |
| :: H2O | 9.5360e-01 | - |
| :: CO2 | 6.9932e-01 | - |
| :: (CO2)2 | 1.0001e-16 | - |
| :: HCO3- | 4.8465e-04 | - |
| :: CH4 | 1.0001e-16 | - |
| :: Cl- | 1.0001e+00 | - |
| :: H2 | 1.0001e-16 | - |
| :: Na+ | 9.9982e-01 | - |
| :: NaCO3- | 4.4530e-09 | - |
| :: NaHCO3 | 2.3100e-04 | - |
| :: OH- | 1.3012e-10 | - |
| :: NaOH | 1.0001e-16 | - |
| :: O2 | 1.0001e-16 | - |
| lg(Activity): | | |
| :: CO3-2 | -10.3060 | - |
| :: H+ | -3.1453 | - |
| :: H2O | -0.0206 | - |
| :: CO2 | -0.1553 | - |
| :: (CO2)2 | -16.0000 | - |
| :: HCO3- | -3.3146 | - |
| :: CH4 | -16.0000 | - |
| :: Cl- | 0.0000 | - |
| :: H2 | -16.0000 | - |
| :: Na+ | -0.0001 | - |
| :: NaCO3- | -8.3513 | - |
| :: NaHCO3 | -3.6364 | - |
| :: OH- | -9.8856 | - |
| :: NaOH | -16.0000 | - |
| :: O2 | -16.0000 | - |
| ln(Activity): | | |
| :: CO3-2 | -23.7304 | - |
| :: H+ | -7.2423 | - |
| :: H2O | -0.0475 | - |
| :: CO2 | -0.3576 | - |
| :: (CO2)2 | -36.8413 | - |
| :: HCO3- | -7.6321 | - |
| :: CH4 | -36.8413 | - |
| :: Cl- | 0.0001 | - |
| :: H2 | -36.8413 | - |
| :: Na+ | -0.0002 | - |
| :: NaCO3- | -19.2297 | - |
| :: NaHCO3 | -8.3731 | - |
| :: OH- | -22.7625 | - |
| :: NaOH | -36.8413 | - |
| :: O2 | -36.8413 | - |
| Chemical Potential: | | |
| :: CO3-2 | -6.5732e+04 | J/mol |
| :: H+ | -2.0061e+04 | J/mol |
| :: H2O | -1.3159e+02 | J/mol |
| :: CO2 | -1.0572e+05 | J/mol |
| :: (CO2)2 | -9.3478e+04 | J/mol |
| :: HCO3- | -8.5793e+04 | J/mol |
| :: CH4 | -3.3388e+05 | J/mol |
| :: Cl- | 1.4826e-01 | J/mol |
| :: H2 | -8.1054e+04 | J/mol |
| :: Na+ | -4.9164e-01 | J/mol |
| :: NaCO3- | -6.5733e+04 | J/mol |
| :: NaHCO3 | -8.5794e+04 | J/mol |
| :: OH- | 1.9929e+04 | J/mol |
| :: NaOH | 4.4719e+04 | J/mol |
| :: O2 | 3.8077e+05 | J/mol |
| Standard Volume: | | |
| :: CO3-2 | -6.1952e-06 | m3/mol |
| :: H+ | 0.0000e+00 | m3/mol |
| :: H2O | 1.8313e-05 | m3/mol |
| :: CO2 | 3.6172e-05 | m3/mol |
| :: (CO2)2 | 7.2345e-05 | m3/mol |
| :: HCO3- | 2.5755e-05 | m3/mol |
| :: CH4 | 3.8026e-05 | m3/mol |
| :: Cl- | 1.8020e-05 | m3/mol |
| :: H2 | 2.8575e-05 | m3/mol |
| :: Na+ | -2.8611e-07 | m3/mol |
| :: NaCO3- | -3.3940e-08 | m3/mol |
| :: NaHCO3 | 1.8033e-06 | m3/mol |
| :: OH- | -4.0289e-06 | m3/mol |
| :: NaOH | 0.0000e+00 | m3/mol |
| :: O2 | 3.2345e-05 | m3/mol |
| Standard Gibbs Energy (formation): | | |
| :: CO3-2 | 0.0000 | J/mol |
| :: H+ | 0.0000 | J/mol |
| :: H2O | 0.0000 | J/mol |
| :: CO2 | -104731.9357 | J/mol |
| :: (CO2)2 | 8571.5369 | J/mol |
| :: HCO3- | -64652.6517 | J/mol |
| :: CH4 | -231833.2343 | J/mol |
| :: Cl- | 0.0000 | J/mol |
| :: H2 | 20995.4280 | J/mol |
| :: Na+ | 0.0000 | J/mol |
| :: NaCO3- | -12467.2650 | J/mol |
| :: NaHCO3 | -62600.5418 | J/mol |
| :: OH- | 82980.7446 | J/mol |
| :: NaOH | 146767.6219 | J/mol |
| :: O2 | 482814.9297 | J/mol |
| Standard Enthalpy (formation): | | |
| :: CO3-2 | 0.0000 | J/mol |
| :: H+ | 0.0000 | J/mol |
| :: H2O | 0.0000 | J/mol |
| :: CO2 | -2293.2260 | J/mol |
| :: (CO2)2 | 20161.2019 | J/mol |
| :: HCO3- | -4817.6851 | J/mol |
| :: CH4 | -255246.5139 | J/mol |
| :: Cl- | 0.0000 | J/mol |
| :: H2 | -7319.1204 | J/mol |
| :: Na+ | 0.0000 | J/mol |
| :: NaCO3- | 37288.5859 | J/mol |
| :: NaHCO3 | -9035.2563 | J/mol |
| :: OH- | 49831.0148 | J/mol |
| :: NaOH | 49837.1359 | J/mol |
| :: O2 | 563955.2885 | J/mol |
| Standard Entropy (formation): | | |
| :: CO3-2 | 0.0000 | J/(mol*K) |
| :: H+ | 0.0000 | J/(mol*K) |
| :: H2O | 0.0000 | J/(mol*K) |
| :: CO2 | 307.4852 | J/(mol*K) |
| :: (CO2)2 | 34.7881 | J/(mol*K) |
| :: HCO3- | 179.6037 | J/(mol*K) |
| :: CH4 | -70.2785 | J/(mol*K) |
| :: Cl- | 0.0000 | J/(mol*K) |
| :: H2 | -84.9904 | J/(mol*K) |
| :: Na+ | 0.0000 | J/(mol*K) |
| :: NaCO3- | 149.3497 | J/(mol*K) |
| :: NaHCO3 | 160.7843 | J/(mol*K) |
| :: OH- | -99.5039 | J/(mol*K) |
| :: NaOH | -290.9515 | J/(mol*K) |
| :: O2 | 243.5550 | J/(mol*K) |
| Standard Internal Energy (formation): | | |
| :: CO3-2 | 9.4159 | J/mol |
| :: H+ | 0.0000 | J/mol |
| :: H2O | -27.8329 | J/mol |
| :: CO2 | -2348.2034 | J/mol |
| :: (CO2)2 | 20051.2471 | J/mol |
| :: HCO3- | -4856.8299 | J/mol |
| :: CH4 | -255304.3088 | J/mol |
| :: Cl- | -27.3876 | J/mol |
| :: H2 | -7362.5514 | J/mol |
| :: Na+ | 0.4349 | J/mol |
| :: NaCO3- | 37288.6375 | J/mol |
| :: NaHCO3 | -9037.9971 | J/mol |
| :: OH- | 49837.1383 | J/mol |
| :: NaOH | 49837.1359 | J/mol |
| :: O2 | 563906.1280 | J/mol |
| Standard Helmholtz Energy (formation): | | |
| :: CO3-2 | 9.4159 | J/mol |
| :: H+ | 0.0000 | J/mol |
| :: H2O | -27.8329 | J/mol |
| :: CO2 | -104786.9131 | J/mol |
| :: (CO2)2 | 8461.5821 | J/mol |
| :: HCO3- | -64691.7965 | J/mol |
| :: CH4 | -231891.0293 | J/mol |
| :: Cl- | -27.3876 | J/mol |
| :: H2 | 20951.9971 | J/mol |
| :: Na+ | 0.4349 | J/mol |
| :: NaCO3- | -12467.2134 | J/mol |
| :: NaHCO3 | -62603.2826 | J/mol |
| :: OH- | 82986.8680 | J/mol |
| :: NaOH | 146767.6219 | J/mol |
| :: O2 | 482765.7692 | J/mol |
| Standard Heat Capacity (constant P): | | |
| :: CO3-2 | 0.0000 | J/(mol*K) |
| :: H+ | 0.0000 | J/(mol*K) |
| :: H2O | 0.0000 | J/(mol*K) |
| :: CO2 | 589.5805 | J/(mol*K) |
| :: (CO2)2 | -131.3884 | J/(mol*K) |
| :: HCO3- | 285.7657 | J/(mol*K) |
| :: CH4 | 0.0000 | J/(mol*K) |
| :: Cl- | 0.0000 | J/(mol*K) |
| :: H2 | 0.0000 | J/(mol*K) |
| :: Na+ | 0.0000 | J/(mol*K) |
| :: NaCO3- | 0.0000 | J/(mol*K) |
| :: NaHCO3 | 285.7657 | J/(mol*K) |
| :: OH- | -184.8499 | J/(mol*K) |
| :: NaOH | -184.8499 | J/(mol*K) |
| :: O2 | 0.0000 | J/(mol*K) |
| Standard Heat Capacity (constant V): | | |
| :: CO3-2 | 0.0000 | J/(mol*K) |
| :: H+ | 0.0000 | J/(mol*K) |
| :: H2O | 0.0000 | J/(mol*K) |
| :: CO2 | 589.5805 | J/(mol*K) |
| :: (CO2)2 | -131.3884 | J/(mol*K) |
| :: HCO3- | 285.7657 | J/(mol*K) |
| :: CH4 | 0.0000 | J/(mol*K) |
| :: Cl- | 0.0000 | J/(mol*K) |
| :: H2 | 0.0000 | J/(mol*K) |
| :: Na+ | 0.0000 | J/(mol*K) |
| :: NaCO3- | 0.0000 | J/(mol*K) |
| :: NaHCO3 | 285.7657 | J/(mol*K) |
| :: OH- | -184.8499 | J/(mol*K) |
| :: NaOH | -184.8499 | J/(mol*K) |
| :: O2 | 0.0000 | J/(mol*K) |
+----------------------------------------+--------------+-----------+
By default, when defining a chemical system using AqueousPhase, GaseousPhase, LiquidPhase, SolidPhase, MineralPhase, CondensedPhase, IonExchangePhase, etc., these objects are created with ideal activity models. That’s why you should see unit activity coefficients above for all species.
We will learn later how to specify more sophisticated and accurate activity models for each phase, but out of curiosity, we will define Pitzer’s activity model from Harvie et al. [1984], Harvie and Weare [1980]. Let’s also consider a gaseous phase and some mineral phases. For the gaseous phase, we shall use Peng-Robinson’s equation of state [Peng and Robinson, 1976] as its activity model.
We will need to reconstruct the ChemicalSystem object, as well as the ChemicalState and ChemicalProps objects:
solution = AqueousPhase(speciate("H O Na Cl C Ca Si"))
solution.setActivityModel(ActivityModelPitzerHMW())
gases = GaseousPhase()
gases.setActivityModel(ActivityModelPengRobinson())
minerals = MineralPhases()
system = ChemicalSystem(db, solution, gases, minerals)
state = ChemicalState(system)
state.temperature(60.0, "celsius")
state.pressure(15.0, "atm")
state.set("H2O" , 1.0, "kg")
state.set("Na+" , 1.0, "mol")
state.set("Cl-" , 1.0, "mol")
state.set("CO2" , 0.7, "mol")
state.set("Calcite", 1.0, "g")
state.set("Quartz" , 1.0, "g")
equilibrate(state)
props = ChemicalProps(state)
print(props)
+----------------------------------------+--------------+-----------+
| Property | Value | Unit |
+----------------------------------------+--------------+-----------+
| Temperature | 333.1500 | K |
| Pressure | 15.1988 | bar |
| Volume | 1.9023e-03 | m3 |
| Gibbs Energy | -79641.1634 | J |
| Enthalpy | 5010.7647 | J |
| Entropy | 254.0955 | J/K |
| Internal Energy | 2119.5804 | J |
| Helmholtz Energy | -82532.3478 | J |
| Charge | -2.1583e-16 | mol |
| Element Amount: | | |
| :: H | 1.1101e+02 | mol |
| :: C | 7.0999e-01 | mol |
| :: O | 5.6969e+01 | mol |
| :: Na | 1.0000e+00 | mol |
| :: Si | 1.6643e-02 | mol |
| :: Cl | 1.0000e+00 | mol |
| :: Ca | 9.9909e-03 | mol |
| Species Amount: | | |
| :: CO3-2 | 6.4457e-07 | mol |
| :: H+ | 1.5046e-05 | mol |
| :: H2O | 5.5488e+01 | mol |
| :: CO2 | 1.9417e-01 | mol |
| :: (CO2)2 | 1.0000e-16 | mol |
| :: HCO3- | 1.6436e-02 | mol |
| :: CH4 | 1.0000e-16 | mol |
| :: Ca+2 | 9.4343e-03 | mol |
| :: CaCO3 | 3.9702e-07 | mol |
| :: CaHCO3+ | 5.5623e-04 | mol |
| :: CaOH+ | 4.6043e-11 | mol |
| :: Cl- | 1.0000e+00 | mol |
| :: H2 | 1.0000e-16 | mol |
| :: H4SiO4 | 2.8143e-04 | mol |
| :: H2SiO4-2 | 1.1051e-14 | mol |
| :: H3SiO4- | 2.0560e-08 | mol |
| :: Na+ | 9.9700e-01 | mol |
| :: NaCO3- | 7.5589e-06 | mol |
| :: NaHCO3 | 2.9875e-03 | mol |
| :: OH- | 1.3299e-08 | mol |
| :: NaOH | 1.0000e-16 | mol |
| :: O2 | 1.0000e-16 | mol |
| :: CH4(g) | 1.0000e-16 | mol |
| :: CO2(g) | 4.9583e-01 | mol |
| :: H2(g) | 1.0000e-16 | mol |
| :: H2O(g) | 7.3490e-03 | mol |
| :: O2(g) | 1.0000e-16 | mol |
| :: Aragonite :: CaCO3 | 1.0000e-16 | mol |
| :: Calcite :: CaCO3 | 1.0000e-16 | mol |
| :: Chalcedony :: SiO2 | 1.3099e-16 | mol |
| :: Halite :: NaCl | 1.0000e-16 | mol |
| :: Quartz :: SiO2 | 1.6362e-02 | mol |
| :: SiO2(a) | 1.0000e-16 | mol |
| Mole Fraction: | | |
| :: CO3-2 | 1.1169e-08 | mol/mol |
| :: H+ | 2.6072e-07 | mol/mol |
| :: H2O | 9.6152e-01 | mol/mol |
| :: CO2 | 3.3647e-03 | mol/mol |
| :: (CO2)2 | 1.7328e-18 | mol/mol |
| :: HCO3- | 2.8481e-04 | mol/mol |
| :: CH4 | 1.7328e-18 | mol/mol |
| :: Ca+2 | 1.6348e-04 | mol/mol |
| :: CaCO3 | 6.8797e-09 | mol/mol |
| :: CaHCO3+ | 9.6385e-06 | mol/mol |
| :: CaOH+ | 7.9784e-13 | mol/mol |
| :: Cl- | 1.7328e-02 | mol/mol |
| :: H2 | 1.7328e-18 | mol/mol |
| :: H4SiO4 | 4.8767e-06 | mol/mol |
| :: H2SiO4-2 | 1.9149e-16 | mol/mol |
| :: H3SiO4- | 3.5626e-10 | mol/mol |
| :: Na+ | 1.7276e-02 | mol/mol |
| :: NaCO3- | 1.3098e-07 | mol/mol |
| :: NaHCO3 | 5.1767e-05 | mol/mol |
| :: OH- | 2.3046e-10 | mol/mol |
| :: NaOH | 1.7328e-18 | mol/mol |
| :: O2 | 1.7328e-18 | mol/mol |
| :: CH4(g) | 1.9874e-16 | mol/mol |
| :: CO2(g) | 9.8539e-01 | mol/mol |
| :: H2(g) | 1.9874e-16 | mol/mol |
| :: H2O(g) | 1.4605e-02 | mol/mol |
| :: O2(g) | 1.9874e-16 | mol/mol |
| :: Aragonite :: CaCO3 | 1.0000e+00 | mol/mol |
| :: Calcite :: CaCO3 | 1.0000e+00 | mol/mol |
| :: Chalcedony :: SiO2 | 1.0000e+00 | mol/mol |
| :: Halite :: NaCl | 1.0000e+00 | mol/mol |
| :: Quartz :: SiO2 | 1.0000e+00 | mol/mol |
| :: SiO2(a) | 1.0000e+00 | mol/mol |
| Activity Coefficient: | | |
| :: CO3-2 | 0.0883 | - |
| :: H+ | 0.8032 | - |
| :: H2O | 1.0008 | - |
| :: CO2 | 1.1730 | - |
| :: (CO2)2 | 1.0000 | - |
| :: HCO3- | 0.5737 | - |
| :: CH4 | 1.0000 | - |
| :: Ca+2 | 0.1662 | - |
| :: CaCO3 | 1.0000 | - |
| :: CaHCO3+ | 0.4498 | - |
| :: CaOH+ | 0.4498 | - |
| :: Cl- | 0.6534 | - |
| :: H2 | 1.0000 | - |
| :: H4SiO4 | 1.0000 | - |
| :: H2SiO4-2 | 0.0306 | - |
| :: H3SiO4- | 0.4510 | - |
| :: Na+ | 0.6663 | - |
| :: NaCO3- | 0.4510 | - |
| :: NaHCO3 | 1.0000 | - |
| :: OH- | 0.5843 | - |
| :: NaOH | 1.0000 | - |
| :: O2 | 1.0000 | - |
| :: CH4(g) | 0.9849 | - |
| :: CO2(g) | 0.9424 | - |
| :: H2(g) | 1.0518 | - |
| :: H2O(g) | 0.8560 | - |
| :: O2(g) | 1.0118 | - |
| :: Aragonite :: CaCO3 | 1.0000 | - |
| :: Calcite :: CaCO3 | 1.0000 | - |
| :: Chalcedony :: SiO2 | 1.0000 | - |
| :: Halite :: NaCl | 1.0000 | - |
| :: Quartz :: SiO2 | 1.0000 | - |
| :: SiO2(a) | 1.0000 | - |
| Activity: | | |
| :: CO3-2 | 5.6962e-08 | - |
| :: H+ | 1.2089e-05 | - |
| :: H2O | 9.6232e-01 | - |
| :: CO2 | 2.2785e-01 | - |
| :: (CO2)2 | 1.0004e-16 | - |
| :: HCO3- | 9.4333e-03 | - |
| :: CH4 | 1.0004e-16 | - |
| :: Ca+2 | 1.5682e-03 | - |
| :: CaCO3 | 3.9717e-07 | - |
| :: CaHCO3+ | 2.5026e-04 | - |
| :: CaOH+ | 2.0716e-11 | - |
| :: Cl- | 6.5368e-01 | - |
| :: H2 | 1.0004e-16 | - |
| :: H4SiO4 | 2.8153e-04 | - |
| :: H2SiO4-2 | 3.3802e-16 | - |
| :: H3SiO4- | 9.2765e-09 | - |
| :: Na+ | 6.6457e-01 | - |
| :: NaCO3- | 3.4106e-06 | - |
| :: NaHCO3 | 2.9885e-03 | - |
| :: OH- | 7.7737e-09 | - |
| :: NaOH | 1.0004e-16 | - |
| :: O2 | 1.0004e-16 | - |
| :: CH4(g) | 2.9748e-15 | - |
| :: CO2(g) | 1.4114e+01 | - |
| :: H2(g) | 3.1770e-15 | - |
| :: H2O(g) | 1.9002e-01 | - |
| :: O2(g) | 3.0563e-15 | - |
| :: Aragonite :: CaCO3 | 1.0000e+00 | - |
| :: Calcite :: CaCO3 | 1.0000e+00 | - |
| :: Chalcedony :: SiO2 | 1.0000e+00 | - |
| :: Halite :: NaCl | 1.0000e+00 | - |
| :: Quartz :: SiO2 | 1.0000e+00 | - |
| :: SiO2(a) | 1.0000e+00 | - |
| lg(Activity): | | |
| :: CO3-2 | -7.2444 | - |
| :: H+ | -4.9176 | - |
| :: H2O | -0.0167 | - |
| :: CO2 | -0.6424 | - |
| :: (CO2)2 | -15.9998 | - |
| :: HCO3- | -2.0253 | - |
| :: CH4 | -15.9998 | - |
| :: Ca+2 | -2.8046 | - |
| :: CaCO3 | -6.4010 | - |
| :: CaHCO3+ | -3.6016 | - |
| :: CaOH+ | -10.6837 | - |
| :: Cl- | -0.1846 | - |
| :: H2 | -15.9998 | - |
| :: H4SiO4 | -3.5505 | - |
| :: H2SiO4-2 | -15.4711 | - |
| :: H3SiO4- | -8.0326 | - |
| :: Na+ | -0.1775 | - |
| :: NaCO3- | -5.4672 | - |
| :: NaHCO3 | -2.5245 | - |
| :: OH- | -8.1094 | - |
| :: NaOH | -15.9998 | - |
| :: O2 | -15.9998 | - |
| :: CH4(g) | -14.5265 | - |
| :: CO2(g) | 1.1496 | - |
| :: H2(g) | -14.4980 | - |
| :: H2O(g) | -0.7212 | - |
| :: O2(g) | -14.5148 | - |
| :: Aragonite :: CaCO3 | 0.0000 | - |
| :: Calcite :: CaCO3 | 0.0000 | - |
| :: Chalcedony :: SiO2 | 0.0000 | - |
| :: Halite :: NaCl | 0.0000 | - |
| :: Quartz :: SiO2 | 0.0000 | - |
| :: SiO2(a) | 0.0000 | - |
| ln(Activity): | | |
| :: CO3-2 | -16.6809 | - |
| :: H+ | -11.3232 | - |
| :: H2O | -0.0384 | - |
| :: CO2 | -1.4791 | - |
| :: (CO2)2 | -36.8410 | - |
| :: HCO3- | -4.6635 | - |
| :: CH4 | -36.8410 | - |
| :: Ca+2 | -6.4579 | - |
| :: CaCO3 | -14.7389 | - |
| :: CaHCO3+ | -8.2930 | - |
| :: CaOH+ | -24.6001 | - |
| :: Cl- | -0.4251 | - |
| :: H2 | -36.8410 | - |
| :: H4SiO4 | -8.1753 | - |
| :: H2SiO4-2 | -35.6234 | - |
| :: H3SiO4- | -18.4958 | - |
| :: Na+ | -0.4086 | - |
| :: NaCO3- | -12.5886 | - |
| :: NaHCO3 | -5.8130 | - |
| :: OH- | -18.6725 | - |
| :: NaOH | -36.8410 | - |
| :: O2 | -36.8410 | - |
| :: CH4(g) | -33.4486 | - |
| :: CO2(g) | 2.6472 | - |
| :: H2(g) | -33.3828 | - |
| :: H2O(g) | -1.6606 | - |
| :: O2(g) | -33.4216 | - |
| :: Aragonite :: CaCO3 | 0.0000 | - |
| :: Calcite :: CaCO3 | 0.0000 | - |
| :: Chalcedony :: SiO2 | 0.0000 | - |
| :: Halite :: NaCl | 0.0000 | - |
| :: Quartz :: SiO2 | 0.0000 | - |
| :: SiO2(a) | 0.0000 | - |
| Chemical Potential: | | |
| :: CO3-2 | -4.6205e+04 | J/mol |
| :: H+ | -3.1365e+04 | J/mol |
| :: H2O | -1.0640e+02 | J/mol |
| :: CO2 | -1.0883e+05 | J/mol |
| :: (CO2)2 | -9.3477e+04 | J/mol |
| :: HCO3- | -7.7570e+04 | J/mol |
| :: CH4 | -3.3388e+05 | J/mol |
| :: Ca+2 | -1.7888e+04 | J/mol |
| :: CaCO3 | -6.4093e+04 | J/mol |
| :: CaHCO3+ | -9.5458e+04 | J/mol |
| :: CaOH+ | 1.3371e+04 | J/mol |
| :: Cl- | -1.1776e+03 | J/mol |
| :: H2 | -8.1053e+04 | J/mol |
| :: H4SiO4 | -2.2645e+04 | J/mol |
| :: H2SiO4-2 | 4.0085e+04 | J/mol |
| :: H3SiO4- | 8.7198e+03 | J/mol |
| :: Na+ | -1.1319e+03 | J/mol |
| :: NaCO3- | -4.7337e+04 | J/mol |
| :: NaHCO3 | -7.8702e+04 | J/mol |
| :: OH- | 3.1259e+04 | J/mol |
| :: NaOH | 4.4719e+04 | J/mol |
| :: O2 | 3.8077e+05 | J/mol |
| :: CH4(g) | -3.4361e+05 | J/mol |
| :: CO2(g) | -1.0883e+05 | J/mol |
| :: H2(g) | -9.1534e+04 | J/mol |
| :: H2O(g) | -1.0640e+02 | J/mol |
| :: O2(g) | 3.7065e+05 | J/mol |
| :: Aragonite :: CaCO3 | -5.5008e+04 | J/mol |
| :: Calcite :: CaCO3 | -5.5777e+04 | J/mol |
| :: Chalcedony :: SiO2 | -2.0318e+04 | J/mol |
| :: Halite :: NaCl | 1.0188e+04 | J/mol |
| :: Quartz :: SiO2 | -2.2432e+04 | J/mol |
| :: SiO2(a) | -1.5672e+04 | J/mol |
| Standard Volume: | | |
| :: CO3-2 | -6.1952e-06 | m3/mol |
| :: H+ | 0.0000e+00 | m3/mol |
| :: H2O | 1.8313e-05 | m3/mol |
| :: CO2 | 3.6172e-05 | m3/mol |
| :: (CO2)2 | 7.2345e-05 | m3/mol |
| :: HCO3- | 2.5755e-05 | m3/mol |
| :: CH4 | 3.8026e-05 | m3/mol |
| :: Ca+2 | -1.8436e-05 | m3/mol |
| :: CaCO3 | -1.4421e-05 | m3/mol |
| :: CaHCO3+ | 1.0414e-05 | m3/mol |
| :: CaOH+ | 0.0000e+00 | m3/mol |
| :: Cl- | 1.8020e-05 | m3/mol |
| :: H2 | 2.8575e-05 | m3/mol |
| :: H4SiO4 | 5.0079e-05 | m3/mol |
| :: H2SiO4-2 | 0.0000e+00 | m3/mol |
| :: H3SiO4- | 2.7940e-05 | m3/mol |
| :: Na+ | -2.8611e-07 | m3/mol |
| :: NaCO3- | -3.3940e-08 | m3/mol |
| :: NaHCO3 | 1.8033e-06 | m3/mol |
| :: OH- | -4.0289e-06 | m3/mol |
| :: NaOH | 0.0000e+00 | m3/mol |
| :: O2 | 3.2345e-05 | m3/mol |
| :: CH4(g) | 0.0000e+00 | m3/mol |
| :: CO2(g) | 0.0000e+00 | m3/mol |
| :: H2(g) | 0.0000e+00 | m3/mol |
| :: H2O(g) | 0.0000e+00 | m3/mol |
| :: O2(g) | 0.0000e+00 | m3/mol |
| :: Aragonite :: CaCO3 | 3.4040e-05 | m3/mol |
| :: Calcite :: CaCO3 | 3.6900e-05 | m3/mol |
| :: Chalcedony :: SiO2 | 2.3100e-05 | m3/mol |
| :: Halite :: NaCl | 2.7100e-05 | m3/mol |
| :: Quartz :: SiO2 | 2.2670e-05 | m3/mol |
| :: SiO2(a) | 0.0000e+00 | m3/mol |
| Standard Gibbs Energy (formation): | | |
| :: CO3-2 | 0.0000 | J/mol |
| :: H+ | 0.0000 | J/mol |
| :: H2O | 0.0000 | J/mol |
| :: CO2 | -104731.9357 | J/mol |
| :: (CO2)2 | 8571.5369 | J/mol |
| :: HCO3- | -64652.6517 | J/mol |
| :: CH4 | -231833.2343 | J/mol |
| :: Ca+2 | 0.0000 | J/mol |
| :: CaCO3 | -23267.2338 | J/mol |
| :: CaHCO3+ | -72487.1060 | J/mol |
| :: CaOH+ | 81511.9822 | J/mol |
| :: Cl- | 0.0000 | J/mol |
| :: H2 | 20995.4280 | J/mol |
| :: H4SiO4 | 0.0000 | J/mol |
| :: H2SiO4-2 | 138760.3025 | J/mol |
| :: H3SiO4- | 59952.3778 | J/mol |
| :: Na+ | 0.0000 | J/mol |
| :: NaCO3- | -12467.2650 | J/mol |
| :: NaHCO3 | -62600.5418 | J/mol |
| :: OH- | 82980.7446 | J/mol |
| :: NaOH | 146767.6219 | J/mol |
| :: O2 | 482814.9297 | J/mol |
| :: CH4(g) | -250961.1974 | J/mol |
| :: CO2(g) | -116161.4781 | J/mol |
| :: H2(g) | 934.7448 | J/mol |
| :: H2O(g) | 4493.4446 | J/mol |
| :: O2(g) | 463223.8569 | J/mol |
| :: Aragonite :: CaCO3 | -55008.0255 | J/mol |
| :: Calcite :: CaCO3 | -55777.1673 | J/mol |
| :: Chalcedony :: SiO2 | -20317.7313 | J/mol |
| :: Halite :: NaCl | 10187.6907 | J/mol |
| :: Quartz :: SiO2 | -22432.4010 | J/mol |
| :: SiO2(a) | -15672.2009 | J/mol |
| Standard Enthalpy (formation): | | |
| :: CO3-2 | 0.0000 | J/mol |
| :: H+ | 0.0000 | J/mol |
| :: H2O | 0.0000 | J/mol |
| :: CO2 | -2293.2260 | J/mol |
| :: (CO2)2 | 20161.2019 | J/mol |
| :: HCO3- | -4817.6851 | J/mol |
| :: CH4 | -255246.5139 | J/mol |
| :: Ca+2 | 0.0000 | J/mol |
| :: CaCO3 | 29562.5931 | J/mol |
| :: CaHCO3+ | -499.9661 | J/mol |
| :: CaOH+ | 0.1757 | J/mol |
| :: Cl- | 0.0000 | J/mol |
| :: H2 | -7319.1204 | J/mol |
| :: H4SiO4 | 0.0000 | J/mol |
| :: H2SiO4-2 | 59403.9775 | J/mol |
| :: H3SiO4- | 20603.2823 | J/mol |
| :: Na+ | 0.0000 | J/mol |
| :: NaCO3- | 37288.5859 | J/mol |
| :: NaHCO3 | -9035.2563 | J/mol |
| :: OH- | 49831.0148 | J/mol |
| :: NaOH | 49837.1359 | J/mol |
| :: O2 | 563955.2885 | J/mol |
| :: CH4(g) | -250180.8933 | J/mol |
| :: CO2(g) | 11974.2599 | J/mol |
| :: H2(g) | -7422.9054 | J/mol |
| :: H2O(g) | 42523.0124 | J/mol |
| :: O2(g) | 570144.4629 | J/mol |
| :: Aragonite :: CaCO3 | 23074.4475 | J/mol |
| :: Calcite :: CaCO3 | 21853.7379 | J/mol |
| :: Chalcedony :: SiO2 | -19743.7044 | J/mol |
| :: Halite :: NaCl | -1356.7132 | J/mol |
| :: Quartz :: SiO2 | -25047.4120 | J/mol |
| :: SiO2(a) | -14013.9012 | J/mol |
| Standard Entropy (formation): | | |
| :: CO3-2 | 0.0000 | J/(mol*K) |
| :: H+ | 0.0000 | J/(mol*K) |
| :: H2O | 0.0000 | J/(mol*K) |
| :: CO2 | 307.4852 | J/(mol*K) |
| :: (CO2)2 | 34.7881 | J/(mol*K) |
| :: HCO3- | 179.6037 | J/(mol*K) |
| :: CH4 | -70.2785 | J/(mol*K) |
| :: Ca+2 | 0.0000 | J/(mol*K) |
| :: CaCO3 | 158.5767 | J/(mol*K) |
| :: CaHCO3+ | 216.0803 | J/(mol*K) |
| :: CaOH+ | -244.6700 | J/(mol*K) |
| :: Cl- | 0.0000 | J/(mol*K) |
| :: H2 | -84.9904 | J/(mol*K) |
| :: H4SiO4 | 0.0000 | J/(mol*K) |
| :: H2SiO4-2 | -238.2000 | J/(mol*K) |
| :: H3SiO4- | -118.1122 | J/(mol*K) |
| :: Na+ | 0.0000 | J/(mol*K) |
| :: NaCO3- | 149.3497 | J/(mol*K) |
| :: NaHCO3 | 160.7843 | J/(mol*K) |
| :: OH- | -99.5039 | J/(mol*K) |
| :: NaOH | -290.9515 | J/(mol*K) |
| :: O2 | 243.5550 | J/(mol*K) |
| :: CH4(g) | 2.3422 | J/(mol*K) |
| :: CO2(g) | 384.6188 | J/(mol*K) |
| :: H2(g) | -25.0867 | J/(mol*K) |
| :: H2O(g) | 114.1515 | J/(mol*K) |
| :: O2(g) | 320.9383 | J/(mol*K) |
| :: Aragonite :: CaCO3 | 234.3763 | J/(mol*K) |
| :: Calcite :: CaCO3 | 233.0209 | J/(mol*K) |
| :: Chalcedony :: SiO2 | 1.7230 | J/(mol*K) |
| :: Halite :: NaCl | -34.6523 | J/(mol*K) |
| :: Quartz :: SiO2 | -7.8494 | J/(mol*K) |
| :: SiO2(a) | 4.9776 | J/(mol*K) |
| Standard Internal Energy (formation): | | |
| :: CO3-2 | 9.4159 | J/mol |
| :: H+ | 0.0000 | J/mol |
| :: H2O | -27.8329 | J/mol |
| :: CO2 | -2348.2034 | J/mol |
| :: (CO2)2 | 20051.2471 | J/mol |
| :: HCO3- | -4856.8299 | J/mol |
| :: CH4 | -255304.3088 | J/mol |
| :: Ca+2 | 28.0211 | J/mol |
| :: CaCO3 | 29584.5109 | J/mol |
| :: CaHCO3+ | -515.7945 | J/mol |
| :: CaOH+ | 0.1757 | J/mol |
| :: Cl- | -27.3876 | J/mol |
| :: H2 | -7362.5514 | J/mol |
| :: H4SiO4 | -76.1131 | J/mol |
| :: H2SiO4-2 | 59403.9775 | J/mol |
| :: H3SiO4- | 20560.8164 | J/mol |
| :: Na+ | 0.4349 | J/mol |
| :: NaCO3- | 37288.6375 | J/mol |
| :: NaHCO3 | -9037.9971 | J/mol |
| :: OH- | 49837.1383 | J/mol |
| :: NaOH | 49837.1359 | J/mol |
| :: O2 | 563906.1280 | J/mol |
| :: CH4(g) | -250180.8933 | J/mol |
| :: CO2(g) | 11974.2599 | J/mol |
| :: H2(g) | -7422.9054 | J/mol |
| :: H2O(g) | 42523.0124 | J/mol |
| :: O2(g) | 570144.4629 | J/mol |
| :: Aragonite :: CaCO3 | 23022.7109 | J/mol |
| :: Calcite :: CaCO3 | 21797.6545 | J/mol |
| :: Chalcedony :: SiO2 | -19778.8136 | J/mol |
| :: Halite :: NaCl | -1397.9018 | J/mol |
| :: Quartz :: SiO2 | -25081.8675 | J/mol |
| :: SiO2(a) | -14013.9012 | J/mol |
| Standard Helmholtz Energy (formation): | | |
| :: CO3-2 | 9.4159 | J/mol |
| :: H+ | 0.0000 | J/mol |
| :: H2O | -27.8329 | J/mol |
| :: CO2 | -104786.9131 | J/mol |
| :: (CO2)2 | 8461.5821 | J/mol |
| :: HCO3- | -64691.7965 | J/mol |
| :: CH4 | -231891.0293 | J/mol |
| :: Ca+2 | 28.0211 | J/mol |
| :: CaCO3 | -23245.3160 | J/mol |
| :: CaHCO3+ | -72502.9344 | J/mol |
| :: CaOH+ | 81511.9822 | J/mol |
| :: Cl- | -27.3876 | J/mol |
| :: H2 | 20951.9971 | J/mol |
| :: H4SiO4 | -76.1131 | J/mol |
| :: H2SiO4-2 | 138760.3025 | J/mol |
| :: H3SiO4- | 59909.9119 | J/mol |
| :: Na+ | 0.4349 | J/mol |
| :: NaCO3- | -12467.2134 | J/mol |
| :: NaHCO3 | -62603.2826 | J/mol |
| :: OH- | 82986.8680 | J/mol |
| :: NaOH | 146767.6219 | J/mol |
| :: O2 | 482765.7692 | J/mol |
| :: CH4(g) | -250961.1974 | J/mol |
| :: CO2(g) | -116161.4781 | J/mol |
| :: H2(g) | 934.7448 | J/mol |
| :: H2O(g) | 4493.4446 | J/mol |
| :: O2(g) | 463223.8569 | J/mol |
| :: Aragonite :: CaCO3 | -55059.7620 | J/mol |
| :: Calcite :: CaCO3 | -55833.2507 | J/mol |
| :: Chalcedony :: SiO2 | -20352.8404 | J/mol |
| :: Halite :: NaCl | 10146.5021 | J/mol |
| :: Quartz :: SiO2 | -22466.8565 | J/mol |
| :: SiO2(a) | -15672.2009 | J/mol |
| Standard Heat Capacity (constant P): | | |
| :: CO3-2 | 0.0000 | J/(mol*K) |
| :: H+ | 0.0000 | J/(mol*K) |
| :: H2O | 0.0000 | J/(mol*K) |
| :: CO2 | 589.5805 | J/(mol*K) |
| :: (CO2)2 | -131.3884 | J/(mol*K) |
| :: HCO3- | 285.7657 | J/(mol*K) |
| :: CH4 | 0.0000 | J/(mol*K) |
| :: Ca+2 | 0.0000 | J/(mol*K) |
| :: CaCO3 | 219.6134 | J/(mol*K) |
| :: CaHCO3+ | 296.8666 | J/(mol*K) |
| :: CaOH+ | 0.0000 | J/(mol*K) |
| :: Cl- | 0.0000 | J/(mol*K) |
| :: H2 | 0.0000 | J/(mol*K) |
| :: H4SiO4 | 0.0000 | J/(mol*K) |
| :: H2SiO4-2 | -413.5061 | J/(mol*K) |
| :: H3SiO4- | -133.4831 | J/(mol*K) |
| :: Na+ | 0.0000 | J/(mol*K) |
| :: NaCO3- | 0.0000 | J/(mol*K) |
| :: NaHCO3 | 285.7657 | J/(mol*K) |
| :: OH- | -184.8499 | J/(mol*K) |
| :: NaOH | -184.8499 | J/(mol*K) |
| :: O2 | 0.0000 | J/(mol*K) |
| :: CH4(g) | -252.2302 | J/(mol*K) |
| :: CO2(g) | 442.5779 | J/(mol*K) |
| :: H2(g) | -115.4153 | J/(mol*K) |
| :: H2O(g) | -34.3298 | J/(mol*K) |
| :: O2(g) | -169.8395 | J/(mol*K) |
| :: Aragonite :: CaCO3 | 399.6166 | J/(mol*K) |
| :: Calcite :: CaCO3 | 399.6166 | J/(mol*K) |
| :: Chalcedony :: SiO2 | 0.0000 | J/(mol*K) |
| :: Halite :: NaCl | 0.0000 | J/(mol*K) |
| :: Quartz :: SiO2 | 0.0000 | J/(mol*K) |
| :: SiO2(a) | 0.0000 | J/(mol*K) |
| Standard Heat Capacity (constant V): | | |
| :: CO3-2 | 0.0000 | J/(mol*K) |
| :: H+ | 0.0000 | J/(mol*K) |
| :: H2O | 0.0000 | J/(mol*K) |
| :: CO2 | 589.5805 | J/(mol*K) |
| :: (CO2)2 | -131.3884 | J/(mol*K) |
| :: HCO3- | 285.7657 | J/(mol*K) |
| :: CH4 | 0.0000 | J/(mol*K) |
| :: Ca+2 | 0.0000 | J/(mol*K) |
| :: CaCO3 | 219.6134 | J/(mol*K) |
| :: CaHCO3+ | 296.8666 | J/(mol*K) |
| :: CaOH+ | 0.0000 | J/(mol*K) |
| :: Cl- | 0.0000 | J/(mol*K) |
| :: H2 | 0.0000 | J/(mol*K) |
| :: H4SiO4 | 0.0000 | J/(mol*K) |
| :: H2SiO4-2 | -413.5061 | J/(mol*K) |
| :: H3SiO4- | -133.4831 | J/(mol*K) |
| :: Na+ | 0.0000 | J/(mol*K) |
| :: NaCO3- | 0.0000 | J/(mol*K) |
| :: NaHCO3 | 285.7657 | J/(mol*K) |
| :: OH- | -184.8499 | J/(mol*K) |
| :: NaOH | -184.8499 | J/(mol*K) |
| :: O2 | 0.0000 | J/(mol*K) |
| :: CH4(g) | -252.2302 | J/(mol*K) |
| :: CO2(g) | 442.5779 | J/(mol*K) |
| :: H2(g) | -115.4153 | J/(mol*K) |
| :: H2O(g) | -34.3298 | J/(mol*K) |
| :: O2(g) | -169.8395 | J/(mol*K) |
| :: Aragonite :: CaCO3 | 399.6166 | J/(mol*K) |
| :: Calcite :: CaCO3 | 399.6166 | J/(mol*K) |
| :: Chalcedony :: SiO2 | 0.0000 | J/(mol*K) |
| :: Halite :: NaCl | 0.0000 | J/(mol*K) |
| :: Quartz :: SiO2 | 0.0000 | J/(mol*K) |
| :: SiO2(a) | 0.0000 | J/(mol*K) |
+----------------------------------------+--------------+-----------+
The results displayed above should now be a little more interesting.
Now consider a scenario where your ChemicalState object state has changed, for example 1 mol of NaCl has been added to it and the temperature has increased by 10 °C. The chemical properties of the system must then be updated as shown below:
state.temperature(70.0, "celsius")
state.add("Na+", 1.0, "mol")
state.add("Cl-", 1.0, "mol")
props.update(state)
print(props)
+----------------------------------------+--------------+-----------+
| Property | Value | Unit |
+----------------------------------------+--------------+-----------+
| Temperature | 343.1500 | K |
| Pressure | 15.1988 | bar |
| Volume | 1.9569e-03 | m3 |
| Gibbs Energy | -82231.0103 | J |
| Enthalpy | 8403.5580 | J |
| Entropy | 264.1252 | J/K |
| Internal Energy | 5429.3260 | J |
| Helmholtz Energy | -85205.2423 | J |
| Charge | -2.1583e-16 | mol |
| Element Amount: | | |
| :: H | 1.1101e+02 | mol |
| :: C | 7.0999e-01 | mol |
| :: O | 5.6969e+01 | mol |
| :: Na | 2.0000e+00 | mol |
| :: Si | 1.6643e-02 | mol |
| :: Cl | 2.0000e+00 | mol |
| :: Ca | 9.9909e-03 | mol |
| Species Amount: | | |
| :: CO3-2 | 6.4457e-07 | mol |
| :: H+ | 1.5046e-05 | mol |
| :: H2O | 5.5488e+01 | mol |
| :: CO2 | 1.9417e-01 | mol |
| :: (CO2)2 | 1.0000e-16 | mol |
| :: HCO3- | 1.6436e-02 | mol |
| :: CH4 | 1.0000e-16 | mol |
| :: Ca+2 | 9.4343e-03 | mol |
| :: CaCO3 | 3.9702e-07 | mol |
| :: CaHCO3+ | 5.5623e-04 | mol |
| :: CaOH+ | 4.6043e-11 | mol |
| :: Cl- | 2.0000e+00 | mol |
| :: H2 | 1.0000e-16 | mol |
| :: H4SiO4 | 2.8143e-04 | mol |
| :: H2SiO4-2 | 1.1051e-14 | mol |
| :: H3SiO4- | 2.0560e-08 | mol |
| :: Na+ | 1.9970e+00 | mol |
| :: NaCO3- | 7.5589e-06 | mol |
| :: NaHCO3 | 2.9875e-03 | mol |
| :: OH- | 1.3299e-08 | mol |
| :: NaOH | 1.0000e-16 | mol |
| :: O2 | 1.0000e-16 | mol |
| :: CH4(g) | 1.0000e-16 | mol |
| :: CO2(g) | 4.9583e-01 | mol |
| :: H2(g) | 1.0000e-16 | mol |
| :: H2O(g) | 7.3490e-03 | mol |
| :: O2(g) | 1.0000e-16 | mol |
| :: Aragonite :: CaCO3 | 1.0000e-16 | mol |
| :: Calcite :: CaCO3 | 1.0000e-16 | mol |
| :: Chalcedony :: SiO2 | 1.3099e-16 | mol |
| :: Halite :: NaCl | 1.0000e-16 | mol |
| :: Quartz :: SiO2 | 1.6362e-02 | mol |
| :: SiO2(a) | 1.0000e-16 | mol |
| Mole Fraction: | | |
| :: CO3-2 | 1.0795e-08 | mol/mol |
| :: H+ | 2.5199e-07 | mol/mol |
| :: H2O | 9.2931e-01 | mol/mol |
| :: CO2 | 3.2520e-03 | mol/mol |
| :: (CO2)2 | 1.6748e-18 | mol/mol |
| :: HCO3- | 2.7527e-04 | mol/mol |
| :: CH4 | 1.6748e-18 | mol/mol |
| :: Ca+2 | 1.5800e-04 | mol/mol |
| :: CaCO3 | 6.6493e-09 | mol/mol |
| :: CaHCO3+ | 9.3157e-06 | mol/mol |
| :: CaOH+ | 7.7112e-13 | mol/mol |
| :: Cl- | 3.3496e-02 | mol/mol |
| :: H2 | 1.6748e-18 | mol/mol |
| :: H4SiO4 | 4.7133e-06 | mol/mol |
| :: H2SiO4-2 | 1.8507e-16 | mol/mol |
| :: H3SiO4- | 3.4433e-10 | mol/mol |
| :: Na+ | 3.3446e-02 | mol/mol |
| :: NaCO3- | 1.2660e-07 | mol/mol |
| :: NaHCO3 | 5.0033e-05 | mol/mol |
| :: OH- | 2.2274e-10 | mol/mol |
| :: NaOH | 1.6748e-18 | mol/mol |
| :: O2 | 1.6748e-18 | mol/mol |
| :: CH4(g) | 1.9874e-16 | mol/mol |
| :: CO2(g) | 9.8539e-01 | mol/mol |
| :: H2(g) | 1.9874e-16 | mol/mol |
| :: H2O(g) | 1.4605e-02 | mol/mol |
| :: O2(g) | 1.9874e-16 | mol/mol |
| :: Aragonite :: CaCO3 | 1.0000e+00 | mol/mol |
| :: Calcite :: CaCO3 | 1.0000e+00 | mol/mol |
| :: Chalcedony :: SiO2 | 1.0000e+00 | mol/mol |
| :: Halite :: NaCl | 1.0000e+00 | mol/mol |
| :: Quartz :: SiO2 | 1.0000e+00 | mol/mol |
| :: SiO2(a) | 1.0000e+00 | mol/mol |
| Activity Coefficient: | | |
| :: CO3-2 | 0.0593 | - |
| :: H+ | 1.0041 | - |
| :: H2O | 0.9964 | - |
| :: CO2 | 1.3766 | - |
| :: (CO2)2 | 1.0000 | - |
| :: HCO3- | 0.5578 | - |
| :: CH4 | 1.0000 | - |
| :: Ca+2 | 0.1630 | - |
| :: CaCO3 | 1.0000 | - |
| :: CaHCO3+ | 0.3592 | - |
| :: CaOH+ | 0.3592 | - |
| :: Cl- | 0.6676 | - |
| :: H2 | 1.0000 | - |
| :: H4SiO4 | 1.0000 | - |
| :: H2SiO4-2 | 0.0116 | - |
| :: H3SiO4- | 0.3599 | - |
| :: Na+ | 0.6837 | - |
| :: NaCO3- | 0.3599 | - |
| :: NaHCO3 | 1.0000 | - |
| :: OH- | 0.5502 | - |
| :: NaOH | 1.0000 | - |
| :: O2 | 1.0000 | - |
| :: CH4(g) | 0.9864 | - |
| :: CO2(g) | 0.9476 | - |
| :: H2(g) | 1.0473 | - |
| :: H2O(g) | 0.8668 | - |
| :: O2(g) | 1.0112 | - |
| :: Aragonite :: CaCO3 | 1.0000 | - |
| :: Calcite :: CaCO3 | 1.0000 | - |
| :: Chalcedony :: SiO2 | 1.0000 | - |
| :: Halite :: NaCl | 1.0000 | - |
| :: Quartz :: SiO2 | 1.0000 | - |
| :: SiO2(a) | 1.0000 | - |
| Activity: | | |
| :: CO3-2 | 3.8215e-08 | - |
| :: H+ | 1.5113e-05 | - |
| :: H2O | 9.2601e-01 | - |
| :: CO2 | 2.6739e-01 | - |
| :: (CO2)2 | 1.0004e-16 | - |
| :: HCO3- | 9.1710e-03 | - |
| :: CH4 | 1.0004e-16 | - |
| :: Ca+2 | 1.5384e-03 | - |
| :: CaCO3 | 3.9717e-07 | - |
| :: CaHCO3+ | 1.9989e-04 | - |
| :: CaOH+ | 1.6546e-11 | - |
| :: Cl- | 1.3358e+00 | - |
| :: H2 | 1.0004e-16 | - |
| :: H4SiO4 | 2.8153e-04 | - |
| :: H2SiO4-2 | 1.2861e-16 | - |
| :: H3SiO4- | 7.4013e-09 | - |
| :: Na+ | 1.3659e+00 | - |
| :: NaCO3- | 2.7211e-06 | - |
| :: NaHCO3 | 2.9885e-03 | - |
| :: OH- | 7.3203e-09 | - |
| :: NaOH | 1.0004e-16 | - |
| :: O2 | 1.0004e-16 | - |
| :: CH4(g) | 2.9795e-15 | - |
| :: CO2(g) | 1.4192e+01 | - |
| :: H2(g) | 3.1633e-15 | - |
| :: H2O(g) | 1.9242e-01 | - |
| :: O2(g) | 3.0544e-15 | - |
| :: Aragonite :: CaCO3 | 1.0000e+00 | - |
| :: Calcite :: CaCO3 | 1.0000e+00 | - |
| :: Chalcedony :: SiO2 | 1.0000e+00 | - |
| :: Halite :: NaCl | 1.0000e+00 | - |
| :: Quartz :: SiO2 | 1.0000e+00 | - |
| :: SiO2(a) | 1.0000e+00 | - |
| lg(Activity): | | |
| :: CO3-2 | -7.4178 | - |
| :: H+ | -4.8206 | - |
| :: H2O | -0.0334 | - |
| :: CO2 | -0.5728 | - |
| :: (CO2)2 | -15.9998 | - |
| :: HCO3- | -2.0376 | - |
| :: CH4 | -15.9998 | - |
| :: Ca+2 | -2.8129 | - |
| :: CaCO3 | -6.4010 | - |
| :: CaHCO3+ | -3.6992 | - |
| :: CaOH+ | -10.7813 | - |
| :: Cl- | 0.1257 | - |
| :: H2 | -15.9998 | - |
| :: H4SiO4 | -3.5505 | - |
| :: H2SiO4-2 | -15.8907 | - |
| :: H3SiO4- | -8.1307 | - |
| :: Na+ | 0.1354 | - |
| :: NaCO3- | -5.5653 | - |
| :: NaHCO3 | -2.5245 | - |
| :: OH- | -8.1355 | - |
| :: NaOH | -15.9998 | - |
| :: O2 | -15.9998 | - |
| :: CH4(g) | -14.5258 | - |
| :: CO2(g) | 1.1521 | - |
| :: H2(g) | -14.4999 | - |
| :: H2O(g) | -0.7158 | - |
| :: O2(g) | -14.5151 | - |
| :: Aragonite :: CaCO3 | 0.0000 | - |
| :: Calcite :: CaCO3 | 0.0000 | - |
| :: Chalcedony :: SiO2 | 0.0000 | - |
| :: Halite :: NaCl | 0.0000 | - |
| :: Quartz :: SiO2 | 0.0000 | - |
| :: SiO2(a) | 0.0000 | - |
| ln(Activity): | | |
| :: CO3-2 | -17.0800 | - |
| :: H+ | -11.0999 | - |
| :: H2O | -0.0769 | - |
| :: CO2 | -1.3190 | - |
| :: (CO2)2 | -36.8410 | - |
| :: HCO3- | -4.6917 | - |
| :: CH4 | -36.8410 | - |
| :: Ca+2 | -6.4770 | - |
| :: CaCO3 | -14.7389 | - |
| :: CaHCO3+ | -8.5178 | - |
| :: CaOH+ | -24.8249 | - |
| :: Cl- | 0.2895 | - |
| :: H2 | -36.8410 | - |
| :: H4SiO4 | -8.1753 | - |
| :: H2SiO4-2 | -36.5897 | - |
| :: H3SiO4- | -18.7216 | - |
| :: Na+ | 0.3118 | - |
| :: NaCO3- | -12.8145 | - |
| :: NaHCO3 | -5.8130 | - |
| :: OH- | -18.7326 | - |
| :: NaOH | -36.8410 | - |
| :: O2 | -36.8410 | - |
| :: CH4(g) | -33.4470 | - |
| :: CO2(g) | 2.6527 | - |
| :: H2(g) | -33.3871 | - |
| :: H2O(g) | -1.6481 | - |
| :: O2(g) | -33.4222 | - |
| :: Aragonite :: CaCO3 | 0.0000 | - |
| :: Calcite :: CaCO3 | 0.0000 | - |
| :: Chalcedony :: SiO2 | 0.0000 | - |
| :: Halite :: NaCl | 0.0000 | - |
| :: Quartz :: SiO2 | 0.0000 | - |
| :: SiO2(a) | 0.0000 | - |
| Chemical Potential: | | |
| :: CO3-2 | -4.8731e+04 | J/mol |
| :: H+ | -3.1669e+04 | J/mol |
| :: H2O | -2.1933e+02 | J/mol |
| :: CO2 | -1.1165e+05 | J/mol |
| :: (CO2)2 | -9.6863e+04 | J/mol |
| :: HCO3- | -7.9875e+04 | J/mol |
| :: CH4 | -3.3624e+05 | J/mol |
| :: Ca+2 | -1.8480e+04 | J/mol |
| :: CaCO3 | -6.6929e+04 | J/mol |
| :: CaHCO3+ | -9.8998e+04 | J/mol |
| :: CaOH+ | 1.3131e+04 | J/mol |
| :: Cl- | 8.2601e+02 | J/mol |
| :: H2 | -8.3266e+04 | J/mol |
| :: H4SiO4 | -2.3325e+04 | J/mol |
| :: H2SiO4-2 | 3.6810e+04 | J/mol |
| :: H3SiO4- | 7.7386e+03 | J/mol |
| :: Na+ | 8.8965e+02 | J/mol |
| :: NaCO3- | -5.0521e+04 | J/mol |
| :: NaHCO3 | -8.0834e+04 | J/mol |
| :: OH- | 3.0557e+04 | J/mol |
| :: NaOH | 4.4593e+04 | J/mol |
| :: O2 | 3.7527e+05 | J/mol |
| :: CH4(g) | -3.4637e+05 | J/mol |
| :: CO2(g) | -1.1250e+05 | J/mol |
| :: H2(g) | -9.4054e+04 | J/mol |
| :: H2O(g) | -1.3453e+03 | J/mol |
| :: O2(g) | 3.6468e+05 | J/mol |
| :: Aragonite :: CaCO3 | -5.7410e+04 | J/mol |
| :: Calcite :: CaCO3 | -5.8166e+04 | J/mol |
| :: Chalcedony :: SiO2 | -2.0334e+04 | J/mol |
| :: Halite :: NaCl | 1.0534e+04 | J/mol |
| :: Quartz :: SiO2 | -2.2353e+04 | J/mol |
| :: SiO2(a) | -1.5721e+04 | J/mol |
| Standard Volume: | | |
| :: CO3-2 | -7.5030e-06 | m3/mol |
| :: H+ | 0.0000e+00 | m3/mol |
| :: H2O | 1.8414e-05 | m3/mol |
| :: CO2 | 3.6744e-05 | m3/mol |
| :: (CO2)2 | 7.3488e-05 | m3/mol |
| :: HCO3- | 2.5684e-05 | m3/mol |
| :: CH4 | 3.8721e-05 | m3/mol |
| :: Ca+2 | -1.8693e-05 | m3/mol |
| :: CaCO3 | -1.4403e-05 | m3/mol |
| :: CaHCO3+ | 1.0490e-05 | m3/mol |
| :: CaOH+ | 0.0000e+00 | m3/mol |
| :: Cl- | 1.7721e-05 | m3/mol |
| :: H2 | 2.8571e-05 | m3/mol |
| :: H4SiO4 | 4.9705e-05 | m3/mol |
| :: H2SiO4-2 | 0.0000e+00 | m3/mol |
| :: H3SiO4- | 2.7686e-05 | m3/mol |
| :: Na+ | -9.4032e-08 | m3/mol |
| :: NaCO3- | -3.8459e-07 | m3/mol |
| :: NaHCO3 | 1.8033e-06 | m3/mol |
| :: OH- | -4.3350e-06 | m3/mol |
| :: NaOH | 0.0000e+00 | m3/mol |
| :: O2 | 3.2753e-05 | m3/mol |
| :: CH4(g) | 0.0000e+00 | m3/mol |
| :: CO2(g) | 0.0000e+00 | m3/mol |
| :: H2(g) | 0.0000e+00 | m3/mol |
| :: H2O(g) | 0.0000e+00 | m3/mol |
| :: O2(g) | 0.0000e+00 | m3/mol |
| :: Aragonite :: CaCO3 | 3.4040e-05 | m3/mol |
| :: Calcite :: CaCO3 | 3.6900e-05 | m3/mol |
| :: Chalcedony :: SiO2 | 2.3100e-05 | m3/mol |
| :: Halite :: NaCl | 2.7100e-05 | m3/mol |
| :: Quartz :: SiO2 | 2.2670e-05 | m3/mol |
| :: SiO2(a) | 0.0000e+00 | m3/mol |
| Standard Gibbs Energy (formation): | | |
| :: CO3-2 | 0.0000 | J/mol |
| :: H+ | 0.0000 | J/mol |
| :: H2O | 0.0000 | J/mol |
| :: CO2 | -107891.1104 | J/mol |
| :: (CO2)2 | 8248.7063 | J/mol |
| :: HCO3- | -66489.4508 | J/mol |
| :: CH4 | -231127.1767 | J/mol |
| :: Ca+2 | 0.0000 | J/mol |
| :: CaCO3 | -24877.7395 | J/mol |
| :: CaHCO3+ | -74695.6534 | J/mol |
| :: CaOH+ | 83958.9027 | J/mol |
| :: Cl- | 0.0000 | J/mol |
| :: H2 | 21845.3261 | J/mol |
| :: H4SiO4 | 0.0000 | J/mol |
| :: H2SiO4-2 | 141204.5330 | J/mol |
| :: H3SiO4- | 61153.3438 | J/mol |
| :: Na+ | 0.0000 | J/mol |
| :: NaCO3- | -13959.6767 | J/mol |
| :: NaHCO3 | -64249.3187 | J/mol |
| :: OH- | 84002.7657 | J/mol |
| :: NaOH | 149704.2805 | J/mol |
| :: O2 | 480379.6702 | J/mol |
| :: CH4(g) | -250946.0071 | J/mol |
| :: CO2(g) | -120071.2549 | J/mol |
| :: H2(g) | 1202.7231 | J/mol |
| :: H2O(g) | 3356.9346 | J/mol |
| :: O2(g) | 460039.3735 | J/mol |
| :: Aragonite :: CaCO3 | -57410.4252 | J/mol |
| :: Calcite :: CaCO3 | -58166.0125 | J/mol |
| :: Chalcedony :: SiO2 | -20334.1444 | J/mol |
| :: Halite :: NaCl | 10534.3639 | J/mol |
| :: Quartz :: SiO2 | -22353.0903 | J/mol |
| :: SiO2(a) | -15721.1601 | J/mol |
| Standard Enthalpy (formation): | | |
| :: CO3-2 | 0.0000 | J/mol |
| :: H+ | 0.0000 | J/mol |
| :: H2O | 0.0000 | J/mol |
| :: CO2 | 3558.2280 | J/mol |
| :: (CO2)2 | 18832.9308 | J/mol |
| :: HCO3- | -1952.6719 | J/mol |
| :: CH4 | -255243.2412 | J/mol |
| :: Ca+2 | 0.0000 | J/mol |
| :: CaCO3 | 31187.7020 | J/mol |
| :: CaHCO3+ | 3075.7464 | J/mol |
| :: CaOH+ | 0.3963 | J/mol |
| :: Cl- | 0.0000 | J/mol |
| :: H2 | -7319.1263 | J/mol |
| :: H4SiO4 | 0.0000 | J/mol |
| :: H2SiO4-2 | 55242.9244 | J/mol |
| :: H3SiO4- | 19284.1254 | J/mol |
| :: Na+ | 0.0000 | J/mol |
| :: NaCO3- | 37289.6712 | J/mol |
| :: NaHCO3 | -6170.4147 | J/mol |
| :: OH- | 47972.0434 | J/mol |
| :: NaOH | 47978.3263 | J/mol |
| :: O2 | 563955.5793 | J/mol |
| :: CH4(g) | -252584.3207 | J/mol |
| :: CO2(g) | 16384.8292 | J/mol |
| :: H2(g) | -8573.0716 | J/mol |
| :: H2O(g) | 42174.7440 | J/mol |
| :: O2(g) | 568450.7933 | J/mol |
| :: Aragonite :: CaCO3 | 27222.1488 | J/mol |
| :: Calcite :: CaCO3 | 26001.4392 | J/mol |
| :: Chalcedony :: SiO2 | -19742.8873 | J/mol |
| :: Halite :: NaCl | -1356.5627 | J/mol |
| :: Quartz :: SiO2 | -25046.5948 | J/mol |
| :: SiO2(a) | -14013.0841 | J/mol |
| Standard Entropy (formation): | | |
| :: CO3-2 | 0.0000 | J/(mol*K) |
| :: H+ | 0.0000 | J/(mol*K) |
| :: H2O | 0.0000 | J/(mol*K) |
| :: CO2 | 324.7832 | J/(mol*K) |
| :: (CO2)2 | 30.8443 | J/(mol*K) |
| :: HCO3- | 188.0716 | J/(mol*K) |
| :: CH4 | -70.2785 | J/(mol*K) |
| :: Ca+2 | 0.0000 | J/(mol*K) |
| :: CaCO3 | 163.3846 | J/(mol*K) |
| :: CaHCO3+ | 226.6397 | J/(mol*K) |
| :: CaOH+ | -244.6700 | J/(mol*K) |
| :: Cl- | 0.0000 | J/(mol*K) |
| :: H2 | -84.9904 | J/(mol*K) |
| :: H4SiO4 | 0.0000 | J/(mol*K) |
| :: H2SiO4-2 | -250.5074 | J/(mol*K) |
| :: H3SiO4- | -122.0143 | J/(mol*K) |
| :: Na+ | 0.0000 | J/(mol*K) |
| :: NaCO3- | 149.3497 | J/(mol*K) |
| :: NaHCO3 | 169.2522 | J/(mol*K) |
| :: OH- | -104.9999 | J/(mol*K) |
| :: NaOH | -296.4475 | J/(mol*K) |
| :: O2 | 243.5550 | J/(mol*K) |
| :: CH4(g) | -4.7743 | J/(mol*K) |
| :: CO2(g) | 397.6572 | J/(mol*K) |
| :: H2(g) | -28.4884 | J/(mol*K) |
| :: H2O(g) | 113.1220 | J/(mol*K) |
| :: O2(g) | 315.9301 | J/(mol*K) |
| :: Aragonite :: CaCO3 | 246.6343 | J/(mol*K) |
| :: Calcite :: CaCO3 | 245.2789 | J/(mol*K) |
| :: Chalcedony :: SiO2 | 1.7230 | J/(mol*K) |
| :: Halite :: NaCl | -34.6523 | J/(mol*K) |
| :: Quartz :: SiO2 | -7.8494 | J/(mol*K) |
| :: SiO2(a) | 4.9776 | J/(mol*K) |
| Standard Internal Energy (formation): | | |
| :: CO3-2 | 11.4036 | J/mol |
| :: H+ | 0.0000 | J/mol |
| :: H2O | -27.9871 | J/mol |
| :: CO2 | 3502.3821 | J/mol |
| :: (CO2)2 | 18721.2390 | J/mol |
| :: HCO3- | -1991.7087 | J/mol |
| :: CH4 | -255302.0923 | J/mol |
| :: Ca+2 | 28.4117 | J/mol |
| :: CaCO3 | 31209.5924 | J/mol |
| :: CaHCO3+ | 3059.8024 | J/mol |
| :: CaOH+ | 0.3963 | J/mol |
| :: Cl- | -26.9344 | J/mol |
| :: H2 | -7362.5510 | J/mol |
| :: H4SiO4 | -75.5460 | J/mol |
| :: H2SiO4-2 | 55242.9244 | J/mol |
| :: H3SiO4- | 19242.0459 | J/mol |
| :: Na+ | 0.1429 | J/mol |
| :: NaCO3- | 37290.2557 | J/mol |
| :: NaHCO3 | -6173.1555 | J/mol |
| :: OH- | 47978.6322 | J/mol |
| :: NaOH | 47978.3263 | J/mol |
| :: O2 | 563905.7988 | J/mol |
| :: CH4(g) | -252584.3207 | J/mol |
| :: CO2(g) | 16384.8292 | J/mol |
| :: H2(g) | -8573.0716 | J/mol |
| :: H2O(g) | 42174.7440 | J/mol |
| :: O2(g) | 568450.7933 | J/mol |
| :: Aragonite :: CaCO3 | 27170.4122 | J/mol |
| :: Calcite :: CaCO3 | 25945.3558 | J/mol |
| :: Chalcedony :: SiO2 | -19777.9964 | J/mol |
| :: Halite :: NaCl | -1397.7513 | J/mol |
| :: Quartz :: SiO2 | -25081.0504 | J/mol |
| :: SiO2(a) | -14013.0841 | J/mol |
| Standard Helmholtz Energy (formation): | | |
| :: CO3-2 | 11.4036 | J/mol |
| :: H+ | 0.0000 | J/mol |
| :: H2O | -27.9871 | J/mol |
| :: CO2 | -107946.9563 | J/mol |
| :: (CO2)2 | 8137.0145 | J/mol |
| :: HCO3- | -66528.4876 | J/mol |
| :: CH4 | -231186.0278 | J/mol |
| :: Ca+2 | 28.4117 | J/mol |
| :: CaCO3 | -24855.8491 | J/mol |
| :: CaHCO3+ | -74711.5975 | J/mol |
| :: CaOH+ | 83958.9027 | J/mol |
| :: Cl- | -26.9344 | J/mol |
| :: H2 | 21801.9014 | J/mol |
| :: H4SiO4 | -75.5460 | J/mol |
| :: H2SiO4-2 | 141204.5330 | J/mol |
| :: H3SiO4- | 61111.2643 | J/mol |
| :: Na+ | 0.1429 | J/mol |
| :: NaCO3- | -13959.0922 | J/mol |
| :: NaHCO3 | -64252.0595 | J/mol |
| :: OH- | 84009.3544 | J/mol |
| :: NaOH | 149704.2805 | J/mol |
| :: O2 | 480329.8897 | J/mol |
| :: CH4(g) | -250946.0071 | J/mol |
| :: CO2(g) | -120071.2549 | J/mol |
| :: H2(g) | 1202.7231 | J/mol |
| :: H2O(g) | 3356.9346 | J/mol |
| :: O2(g) | 460039.3735 | J/mol |
| :: Aragonite :: CaCO3 | -57462.1617 | J/mol |
| :: Calcite :: CaCO3 | -58222.0959 | J/mol |
| :: Chalcedony :: SiO2 | -20369.2535 | J/mol |
| :: Halite :: NaCl | 10493.1753 | J/mol |
| :: Quartz :: SiO2 | -22387.5459 | J/mol |
| :: SiO2(a) | -15721.1601 | J/mol |
| Standard Heat Capacity (constant P): | | |
| :: CO3-2 | 0.0000 | J/(mol*K) |
| :: H+ | 0.0000 | J/(mol*K) |
| :: H2O | 0.0000 | J/(mol*K) |
| :: CO2 | 580.8071 | J/(mol*K) |
| :: (CO2)2 | -135.3322 | J/(mol*K) |
| :: HCO3- | 287.0513 | J/(mol*K) |
| :: CH4 | 0.0000 | J/(mol*K) |
| :: Ca+2 | 0.0000 | J/(mol*K) |
| :: CaCO3 | 104.9593 | J/(mol*K) |
| :: CaHCO3+ | 417.9755 | J/(mol*K) |
| :: CaOH+ | 0.0000 | J/(mol*K) |
| :: Cl- | 0.0000 | J/(mol*K) |
| :: H2 | 0.0000 | J/(mol*K) |
| :: H4SiO4 | 0.0000 | J/(mol*K) |
| :: H2SiO4-2 | -419.1384 | J/(mol*K) |
| :: H3SiO4- | -130.7100 | J/(mol*K) |
| :: Na+ | 0.0000 | J/(mol*K) |
| :: NaCO3- | 0.0000 | J/(mol*K) |
| :: NaHCO3 | 287.0513 | J/(mol*K) |
| :: OH- | -187.0966 | J/(mol*K) |
| :: NaOH | -187.0966 | J/(mol*K) |
| :: O2 | 0.0000 | J/(mol*K) |
| :: CH4(g) | -229.2097 | J/(mol*K) |
| :: CO2(g) | 439.5494 | J/(mol*K) |
| :: H2(g) | -114.6555 | J/(mol*K) |
| :: H2O(g) | -35.3037 | J/(mol*K) |
| :: O2(g) | -168.8955 | J/(mol*K) |
| :: Aragonite :: CaCO3 | 429.4797 | J/(mol*K) |
| :: Calcite :: CaCO3 | 429.4797 | J/(mol*K) |
| :: Chalcedony :: SiO2 | 0.0000 | J/(mol*K) |
| :: Halite :: NaCl | 0.0000 | J/(mol*K) |
| :: Quartz :: SiO2 | 0.0000 | J/(mol*K) |
| :: SiO2(a) | 0.0000 | J/(mol*K) |
| Standard Heat Capacity (constant V): | | |
| :: CO3-2 | 0.0000 | J/(mol*K) |
| :: H+ | 0.0000 | J/(mol*K) |
| :: H2O | 0.0000 | J/(mol*K) |
| :: CO2 | 580.8071 | J/(mol*K) |
| :: (CO2)2 | -135.3322 | J/(mol*K) |
| :: HCO3- | 287.0513 | J/(mol*K) |
| :: CH4 | 0.0000 | J/(mol*K) |
| :: Ca+2 | 0.0000 | J/(mol*K) |
| :: CaCO3 | 104.9593 | J/(mol*K) |
| :: CaHCO3+ | 417.9755 | J/(mol*K) |
| :: CaOH+ | 0.0000 | J/(mol*K) |
| :: Cl- | 0.0000 | J/(mol*K) |
| :: H2 | 0.0000 | J/(mol*K) |
| :: H4SiO4 | 0.0000 | J/(mol*K) |
| :: H2SiO4-2 | -419.1384 | J/(mol*K) |
| :: H3SiO4- | -130.7100 | J/(mol*K) |
| :: Na+ | 0.0000 | J/(mol*K) |
| :: NaCO3- | 0.0000 | J/(mol*K) |
| :: NaHCO3 | 287.0513 | J/(mol*K) |
| :: OH- | -187.0966 | J/(mol*K) |
| :: NaOH | -187.0966 | J/(mol*K) |
| :: O2 | 0.0000 | J/(mol*K) |
| :: CH4(g) | -229.2097 | J/(mol*K) |
| :: CO2(g) | 439.5494 | J/(mol*K) |
| :: H2(g) | -114.6555 | J/(mol*K) |
| :: H2O(g) | -35.3037 | J/(mol*K) |
| :: O2(g) | -168.8955 | J/(mol*K) |
| :: Aragonite :: CaCO3 | 429.4797 | J/(mol*K) |
| :: Calcite :: CaCO3 | 429.4797 | J/(mol*K) |
| :: Chalcedony :: SiO2 | 0.0000 | J/(mol*K) |
| :: Halite :: NaCl | 0.0000 | J/(mol*K) |
| :: Quartz :: SiO2 | 0.0000 | J/(mol*K) |
| :: SiO2(a) | 0.0000 | J/(mol*K) |
+----------------------------------------+--------------+-----------+
The printed table above shows many different properties. Let’s now use some methods from class ChemicalProps to retrieve some specific properties for the system, its phases, and its species:
print("SYSTEM'S TEMPERATURE :", props.temperature() , "K" )
print("SYSTEM'S PRESSURE :", props.pressure() , "Pa" )
print("SYSTEM'S VOLUME :", props.volume() , "m3" )
print("AQUEOUS PHASE'S DENSITY :", props.phaseProps("AqueousPhase").density() , "kg/m3" )
print("AQUEOUS PHASE'S MASS :", props.phaseProps("AqueousPhase").mass() , "kg" )
print("AQUEOUS PHASE'S VOLUME :", props.phaseProps("AqueousPhase").volume() , "m3" )
print("AQUEOUS PHASE'S ENTHALPY :", props.phaseProps("AqueousPhase").enthalpy() , "J/mol" )
print("GASEOUS PHASE'S DENSITY :", props.phaseProps("GaseousPhase").density() , "kg/m3" )
print("GASEOUS PHASE'S MASS :", props.phaseProps("GaseousPhase").mass() , "kg" )
print("GASEOUS PHASE'S VOLUME :", props.phaseProps("GaseousPhase").volume() , "m3" )
print("GASEOUS PHASE'S ENTHALPY :", props.phaseProps("GaseousPhase").enthalpy() , "J/mol" )
print("ACTIVITY H+ :", props.speciesActivity("H+") )
print("ACTIVITY H+ (LOG10) :", props.speciesActivityLg("H+") )
print("ACTIVITY COEFF. CO2 :", props.speciesActivityCoefficient("CO2") )
print("ACTIVITY COEFF. HCO3- :", props.speciesActivityCoefficient("HCO3-") )
print("FUGACITY COEFF. CO2(g) :", props.speciesActivityCoefficient("CO2(g)") )
print("FUGACITY COEFF. H2O(g) :", props.speciesActivityCoefficient("H2O(g)") )
print("FUGACITY COEFF. O2(g) :", props.speciesActivityCoefficient("O2(g)") )
SYSTEM'S TEMPERATURE : 343.15 K
SYSTEM'S PRESSURE : 1.51988e+06 Pa
SYSTEM'S VOLUME : 0.00195689 m3
AQUEOUS PHASE'S DENSITY : 1058.56 kg/m3
AQUEOUS PHASE'S MASS : 1.12676 kg
AQUEOUS PHASE'S VOLUME : 0.00106443 m3
AQUEOUS PHASE'S ENTHALPY : 642.393 J/mol
GASEOUS PHASE'S DENSITY : 24.6099 kg/m3
GASEOUS PHASE'S MASS : 0.0219544 kg
GASEOUS PHASE'S VOLUME : 0.000892096 m3
GASEOUS PHASE'S ENTHALPY : 8170.97 J/mol
ACTIVITY H+ : 1.51131e-05
ACTIVITY H+ (LOG10) : -4.82065
ACTIVITY COEFF. CO2 : 1.37659
ACTIVITY COEFF. HCO3- : 0.557782
FUGACITY COEFF. CO2(g) : 0.947625
FUGACITY COEFF. H2O(g) : 0.866819
FUGACITY COEFF. O2(g) : 1.0112
Tip
Access the link ChemicalProps to find out all methods available in class ChemicalProps to get the exact data you need!