Computing chemical properties
Computing chemical properties#
Written by Allan Leal (ETH Zurich) on Jan 4th, 2022
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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: | -4.5775e-17 | 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 | 4.9433e-11 | mol |
| :: H+ | 6.9407e-04 | mol |
| :: H2O | 5.5506e+01 | mol |
| :: CO2 | 6.5830e-01 | mol |
| :: (CO2)2 | 2.0502e-02 | mol |
| :: HCO3- | 4.7004e-04 | mol |
| :: CH4 | 1.0000e-16 | mol |
| :: Cl- | 1.0000e+00 | mol |
| :: H2 | 1.0000e-16 | mol |
| :: Na+ | 9.9978e-01 | mol |
| :: NaCO3- | 4.4528e-09 | mol |
| :: NaHCO3 | 2.2402e-04 | mol |
| :: OH- | 1.3406e-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 | -73110.8084 | J |
| Enthalpy | -1197.0753 | J |
| Entropy | 215.8599 | J/K |
| Internal Energy | -2807.3701 | J |
| Helmholtz Energy | -74721.1032 | J |
| Charge | -4.5775e-17 | 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 | 4.9433e-11 | mol |
| :: H+ | 6.9407e-04 | mol |
| :: H2O | 5.5506e+01 | mol |
| :: CO2 | 6.5830e-01 | mol |
| :: (CO2)2 | 2.0502e-02 | mol |
| :: HCO3- | 4.7004e-04 | mol |
| :: CH4 | 1.0000e-16 | mol |
| :: Cl- | 1.0000e+00 | mol |
| :: H2 | 1.0000e-16 | mol |
| :: Na+ | 9.9978e-01 | mol |
| :: NaCO3- | 4.4528e-09 | mol |
| :: NaHCO3 | 2.2402e-04 | mol |
| :: OH- | 1.3406e-10 | mol |
| :: NaOH | 1.0000e-16 | mol |
| :: O2 | 1.0000e-16 | mol |
| Mole Fraction: | | |
| :: CO3-2 | 8.4958e-13 | mol/mol |
| :: H+ | 1.1929e-05 | mol/mol |
| :: H2O | 9.5394e-01 | mol/mol |
| :: CO2 | 1.1314e-02 | mol/mol |
| :: (CO2)2 | 3.5236e-04 | mol/mol |
| :: HCO3- | 8.0783e-06 | mol/mol |
| :: CH4 | 1.7186e-18 | mol/mol |
| :: Cl- | 1.7186e-02 | mol/mol |
| :: H2 | 1.7186e-18 | mol/mol |
| :: Na+ | 1.7183e-02 | mol/mol |
| :: NaCO3- | 7.6528e-11 | mol/mol |
| :: NaHCO3 | 3.8502e-06 | mol/mol |
| :: OH- | 2.3040e-12 | mol/mol |
| :: NaOH | 1.7186e-18 | mol/mol |
| :: O2 | 1.7186e-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+ | 6.9408e-04 | - |
| :: H2O | 9.5286e-01 | - |
| :: CO2 | 6.5831e-01 | - |
| :: (CO2)2 | 2.0502e-02 | - |
| :: HCO3- | 4.7004e-04 | - |
| :: CH4 | 1.0000e-16 | - |
| :: Cl- | 1.0000e+00 | - |
| :: H2 | 1.0000e-16 | - |
| :: Na+ | 9.9979e-01 | - |
| :: NaCO3- | 4.4529e-09 | - |
| :: NaHCO3 | 2.2403e-04 | - |
| :: OH- | 1.3406e-10 | - |
| :: NaOH | 1.0000e-16 | - |
| :: O2 | 1.0000e-16 | - |
| lg(Activity): | | |
| :: CO3-2 | -10.3060 | - |
| :: H+ | -3.1586 | - |
| :: H2O | -0.0210 | - |
| :: CO2 | -0.1816 | - |
| :: (CO2)2 | -1.6882 | - |
| :: HCO3- | -3.3279 | - |
| :: CH4 | -16.0000 | - |
| :: Cl- | 0.0000 | - |
| :: H2 | -16.0000 | - |
| :: Na+ | -0.0001 | - |
| :: NaCO3- | -8.3514 | - |
| :: NaHCO3 | -3.6497 | - |
| :: OH- | -9.8727 | - |
| :: NaOH | -16.0000 | - |
| :: O2 | -16.0000 | - |
| ln(Activity): | | |
| :: CO3-2 | -23.7304 | - |
| :: H+ | -7.2729 | - |
| :: H2O | -0.0483 | - |
| :: CO2 | -0.4181 | - |
| :: (CO2)2 | -3.8872 | - |
| :: HCO3- | -7.6627 | - |
| :: CH4 | -36.8413 | - |
| :: Cl- | 0.0000 | - |
| :: H2 | -36.8413 | - |
| :: Na+ | -0.0002 | - |
| :: NaCO3- | -19.2297 | - |
| :: NaHCO3 | -8.4037 | - |
| :: OH- | -22.7327 | - |
| :: NaOH | -36.8413 | - |
| :: O2 | -36.8413 | - |
| Chemical Potential: | | |
| :: CO3-2 | -6.5732e+04 | J/mol |
| :: H+ | -2.0146e+04 | J/mol |
| :: H2O | -1.3374e+02 | J/mol |
| :: CO2 | -1.0589e+05 | J/mol |
| :: (CO2)2 | -2.1178e+05 | J/mol |
| :: HCO3- | -8.5878e+04 | J/mol |
| :: CH4 | -3.3388e+05 | J/mol |
| :: Cl- | 3.4637e-02 | J/mol |
| :: H2 | -8.1054e+04 | J/mol |
| :: Na+ | -5.8599e-01 | J/mol |
| :: NaCO3- | -6.5733e+04 | J/mol |
| :: NaHCO3 | -8.5879e+04 | J/mol |
| :: OH- | 2.0012e+04 | J/mol |
| :: NaOH | 4.4718e+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 | -201012.5354 | 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 | 15454.5490 | 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 | 649.7586 | 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 | 15344.5942 | 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 | -201122.4901 | 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 | 1047.7727 | 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 | 1047.7727 | 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.set(ActivityModelPitzer())
gases = GaseousPhase()
gases.set(ActivityModelPengRobinsonPhreeqcOriginal())
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 | 1.8888e-03 | m3 |
| Gibbs Energy | -79448.0766 | J |
| Enthalpy | 5204.8300 | J |
| Entropy | 254.0985 | J/K |
| Internal Energy | 2334.1342 | J |
| Helmholtz Energy | -82318.7724 | J |
| Charge | -5.8449e-17 | 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 | 6.4110e-07 | mol |
| :: H+ | 1.5457e-05 | mol |
| :: H2O | 5.5489e+01 | mol |
| :: CO2 | 1.9727e-01 | mol |
| :: (CO2)2 | 2.4584e-03 | mol |
| :: HCO3- | 1.6331e-02 | mol |
| :: CH4 | 1.0000e-16 | mol |
| :: Ca+2 | 9.2660e-03 | mol |
| :: CaCO3 | 5.0255e-07 | mol |
| :: CaHCO3+ | 7.2442e-04 | mol |
| :: CaOH+ | 5.9925e-11 | mol |
| :: Cl- | 1.0000e+00 | mol |
| :: H2 | 1.0000e-16 | mol |
| :: H4SiO4 | 2.5720e-04 | mol |
| :: H2SiO4-2 | 1.0630e-14 | mol |
| :: H3SiO4- | 2.0063e-08 | mol |
| :: Na+ | 9.9707e-01 | mol |
| :: NaCO3- | 7.2242e-06 | mol |
| :: NaHCO3 | 2.9254e-03 | mol |
| :: OH- | 1.2982e-08 | mol |
| :: NaOH | 1.0000e-16 | mol |
| :: O2 | 1.0000e-16 | mol |
| :: CH4(g) | 1.0000e-16 | mol |
| :: CO2(g) | 4.8781e-01 | mol |
| :: H2(g) | 1.0000e-16 | mol |
| :: H2O(g) | 6.9051e-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 | 1.6386e-02 | mol |
| :: SiO2(a) | 1.0000e-16 | mol |
| Mole Fraction: | | |
| :: CO3-2 | 1.1108e-08 | mol/mol |
| :: H+ | 2.6782e-07 | mol/mol |
| :: H2O | 9.6143e-01 | mol/mol |
| :: CO2 | 3.4180e-03 | mol/mol |
| :: (CO2)2 | 4.2596e-05 | mol/mol |
| :: HCO3- | 2.8295e-04 | mol/mol |
| :: CH4 | 1.7326e-18 | mol/mol |
| :: Ca+2 | 1.6055e-04 | mol/mol |
| :: CaCO3 | 8.7074e-09 | mol/mol |
| :: CaHCO3+ | 1.2552e-05 | mol/mol |
| :: CaOH+ | 1.0383e-12 | mol/mol |
| :: Cl- | 1.7326e-02 | mol/mol |
| :: H2 | 1.7326e-18 | mol/mol |
| :: H4SiO4 | 4.4564e-06 | mol/mol |
| :: H2SiO4-2 | 1.8418e-16 | mol/mol |
| :: H3SiO4- | 3.4762e-10 | mol/mol |
| :: Na+ | 1.7276e-02 | mol/mol |
| :: NaCO3- | 1.2517e-07 | mol/mol |
| :: NaHCO3 | 5.0687e-05 | mol/mol |
| :: OH- | 2.2493e-10 | mol/mol |
| :: NaOH | 1.7326e-18 | mol/mol |
| :: O2 | 1.7326e-18 | mol/mol |
| :: CH4(g) | 2.0213e-16 | mol/mol |
| :: CO2(g) | 9.8604e-01 | mol/mol |
| :: H2(g) | 2.0213e-16 | mol/mol |
| :: H2O(g) | 1.3958e-02 | mol/mol |
| :: O2(g) | 2.0213e-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 | 0.0843 | - |
| :: H+ | 0.8027 | - |
| :: H2O | 1.0008 | - |
| :: CO2 | 1.1554 | - |
| :: (CO2)2 | 1.0000 | - |
| :: HCO3- | 0.5627 | - |
| :: CH4 | 1.0000 | - |
| :: Ca+2 | 0.2256 | - |
| :: CaCO3 | 1.0000 | - |
| :: CaHCO3+ | 0.4488 | - |
| :: CaOH+ | 0.4488 | - |
| :: Cl- | 0.6555 | - |
| :: H2 | 1.0000 | - |
| :: H4SiO4 | 1.0940 | - |
| :: H2SiO4-2 | 0.0301 | - |
| :: H3SiO4- | 0.4501 | - |
| :: Na+ | 0.6695 | - |
| :: NaCO3- | 0.4501 | - |
| :: NaHCO3 | 1.0000 | - |
| :: OH- | 0.5830 | - |
| :: NaOH | 1.0000 | - |
| :: O2 | 1.0000 | - |
| :: CH4(g) | 0.9854 | - |
| :: CO2(g) | 0.9424 | - |
| :: H2(g) | 1.0510 | - |
| :: H2O(g) | 0.8957 | - |
| :: O2(g) | 1.0111 | - |
| :: 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 | 5.4062e-08 | - |
| :: H+ | 1.2412e-05 | - |
| :: H2O | 9.6222e-01 | - |
| :: CO2 | 2.2800e-01 | - |
| :: (CO2)2 | 2.4592e-03 | - |
| :: HCO3- | 9.1926e-03 | - |
| :: CH4 | 1.0003e-16 | - |
| :: Ca+2 | 2.0913e-03 | - |
| :: CaCO3 | 5.0270e-07 | - |
| :: CaHCO3+ | 3.2524e-04 | - |
| :: CaOH+ | 2.6904e-11 | - |
| :: Cl- | 6.5566e-01 | - |
| :: H2 | 1.0003e-16 | - |
| :: H4SiO4 | 2.8147e-04 | - |
| :: H2SiO4-2 | 3.2056e-16 | - |
| :: H3SiO4- | 9.0329e-09 | - |
| :: Na+ | 6.6778e-01 | - |
| :: NaCO3- | 3.2526e-06 | - |
| :: NaHCO3 | 2.9264e-03 | - |
| :: OH- | 7.5703e-09 | - |
| :: NaOH | 1.0003e-16 | - |
| :: O2 | 1.0003e-16 | - |
| :: CH4(g) | 3.0272e-15 | - |
| :: CO2(g) | 1.4123e+01 | - |
| :: H2(g) | 3.2289e-15 | - |
| :: H2O(g) | 1.9000e-01 | - |
| :: O2(g) | 3.1063e-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 | -7.2671 | - |
| :: H+ | -4.9062 | - |
| :: H2O | -0.0167 | - |
| :: CO2 | -0.6421 | - |
| :: (CO2)2 | -2.6092 | - |
| :: HCO3- | -2.0366 | - |
| :: CH4 | -15.9999 | - |
| :: Ca+2 | -2.6796 | - |
| :: CaCO3 | -6.2987 | - |
| :: CaHCO3+ | -3.4878 | - |
| :: CaOH+ | -10.5702 | - |
| :: Cl- | -0.1833 | - |
| :: H2 | -15.9999 | - |
| :: H4SiO4 | -3.5506 | - |
| :: H2SiO4-2 | -15.4941 | - |
| :: H3SiO4- | -8.0442 | - |
| :: Na+ | -0.1754 | - |
| :: NaCO3- | -5.4878 | - |
| :: NaHCO3 | -2.5337 | - |
| :: OH- | -8.1209 | - |
| :: NaOH | -15.9999 | - |
| :: O2 | -15.9999 | - |
| :: CH4(g) | -14.5190 | - |
| :: CO2(g) | 1.1499 | - |
| :: H2(g) | -14.4910 | - |
| :: H2O(g) | -0.7212 | - |
| :: O2(g) | -14.5078 | - |
| :: 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 | -16.7331 | - |
| :: H+ | -11.2968 | - |
| :: H2O | -0.0385 | - |
| :: CO2 | -1.4784 | - |
| :: (CO2)2 | -6.0079 | - |
| :: HCO3- | -4.6894 | - |
| :: CH4 | -36.8410 | - |
| :: Ca+2 | -6.1700 | - |
| :: CaCO3 | -14.5033 | - |
| :: CaHCO3+ | -8.0310 | - |
| :: CaOH+ | -24.3387 | - |
| :: Cl- | -0.4221 | - |
| :: H2 | -36.8410 | - |
| :: H4SiO4 | -8.1755 | - |
| :: H2SiO4-2 | -35.6765 | - |
| :: H3SiO4- | -18.5224 | - |
| :: Na+ | -0.4038 | - |
| :: NaCO3- | -12.6361 | - |
| :: NaHCO3 | -5.8340 | - |
| :: OH- | -18.6990 | - |
| :: NaOH | -36.8410 | - |
| :: O2 | -36.8410 | - |
| :: CH4(g) | -33.4311 | - |
| :: CO2(g) | 2.6478 | - |
| :: H2(g) | -33.3666 | - |
| :: H2O(g) | -1.6607 | - |
| :: O2(g) | -33.4053 | - |
| :: 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 | -4.6350e+04 | J/mol |
| :: H+ | -3.1292e+04 | J/mol |
| :: H2O | -1.0669e+02 | J/mol |
| :: CO2 | -1.0883e+05 | J/mol |
| :: (CO2)2 | -2.1765e+05 | J/mol |
| :: HCO3- | -7.7642e+04 | J/mol |
| :: CH4 | -3.3388e+05 | J/mol |
| :: Ca+2 | -1.7091e+04 | J/mol |
| :: CaCO3 | -6.3441e+04 | J/mol |
| :: CaHCO3+ | -9.4733e+04 | J/mol |
| :: CaOH+ | 1.4095e+04 | J/mol |
| :: Cl- | -1.1692e+03 | J/mol |
| :: H2 | -8.1053e+04 | J/mol |
| :: H4SiO4 | -2.2646e+04 | J/mol |
| :: H2SiO4-2 | 3.9938e+04 | J/mol |
| :: H3SiO4- | 8.6460e+03 | J/mol |
| :: Na+ | -1.1185e+03 | J/mol |
| :: NaCO3- | -4.7469e+04 | J/mol |
| :: NaHCO3 | -7.8761e+04 | J/mol |
| :: OH- | 3.1185e+04 | J/mol |
| :: NaOH | 4.4719e+04 | J/mol |
| :: O2 | 3.8077e+05 | J/mol |
| :: CH4(g) | -3.4356e+05 | J/mol |
| :: CO2(g) | -1.0883e+05 | J/mol |
| :: H2(g) | -9.1490e+04 | J/mol |
| :: H2O(g) | -1.0669e+02 | J/mol |
| :: O2(g) | 3.7069e+05 | J/mol |
| :: Aragonite :: CaCO3 | -5.5008e+04 | J/mol |
| :: Calcite :: CaCO3 | -5.6528e+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 | -201012.5354 | 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 | -56528.1795 | 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 | 15454.5490 | 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 | 32022.5121 | 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 | 649.7586 | 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 | 265.7983 | 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 | 15344.5942 | 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 | 31966.4287 | 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 | -201122.4901 | 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 | -56584.2628 | 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 | 1047.7727 | 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 | 593.5182 | 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 | 1047.7727 | 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 | 593.5182 | 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 | 1.9429e-03 | m3 |
| Gibbs Energy | -82037.8536 | J |
| Enthalpy | 8591.5511 | J |
| Entropy | 264.1102 | J/K |
| Internal Energy | 5638.6594 | J |
| Helmholtz Energy | -84990.7453 | J |
| Charge | -2.8049e-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 | 6.4110e-07 | mol |
| :: H+ | 1.5457e-05 | mol |
| :: H2O | 5.5489e+01 | mol |
| :: CO2 | 1.9727e-01 | mol |
| :: (CO2)2 | 2.4584e-03 | mol |
| :: HCO3- | 1.6331e-02 | mol |
| :: CH4 | 1.0000e-16 | mol |
| :: Ca+2 | 9.2660e-03 | mol |
| :: CaCO3 | 5.0255e-07 | mol |
| :: CaHCO3+ | 7.2442e-04 | mol |
| :: CaOH+ | 5.9925e-11 | mol |
| :: Cl- | 2.0000e+00 | mol |
| :: H2 | 1.0000e-16 | mol |
| :: H4SiO4 | 2.5720e-04 | mol |
| :: H2SiO4-2 | 1.0630e-14 | mol |
| :: H3SiO4- | 2.0063e-08 | mol |
| :: Na+ | 1.9971e+00 | mol |
| :: NaCO3- | 7.2242e-06 | mol |
| :: NaHCO3 | 2.9254e-03 | mol |
| :: OH- | 1.2982e-08 | mol |
| :: NaOH | 1.0000e-16 | mol |
| :: O2 | 1.0000e-16 | mol |
| :: CH4(g) | 1.0000e-16 | mol |
| :: CO2(g) | 4.8781e-01 | mol |
| :: H2(g) | 1.0000e-16 | mol |
| :: H2O(g) | 6.9051e-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 | 1.6386e-02 | mol |
| :: SiO2(a) | 1.0000e-16 | mol |
| Mole Fraction: | | |
| :: CO3-2 | 1.0736e-08 | mol/mol |
| :: H+ | 2.5885e-07 | mol/mol |
| :: H2O | 9.2923e-01 | mol/mol |
| :: CO2 | 3.3035e-03 | mol/mol |
| :: (CO2)2 | 4.1169e-05 | mol/mol |
| :: HCO3- | 2.7348e-04 | mol/mol |
| :: CH4 | 1.6746e-18 | mol/mol |
| :: Ca+2 | 1.5517e-04 | mol/mol |
| :: CaCO3 | 8.4157e-09 | mol/mol |
| :: CaHCO3+ | 1.2131e-05 | mol/mol |
| :: CaOH+ | 1.0035e-12 | mol/mol |
| :: Cl- | 3.3492e-02 | mol/mol |
| :: H2 | 1.6746e-18 | mol/mol |
| :: H4SiO4 | 4.3072e-06 | mol/mol |
| :: H2SiO4-2 | 1.7801e-16 | mol/mol |
| :: H3SiO4- | 3.3597e-10 | mol/mol |
| :: Na+ | 3.3443e-02 | mol/mol |
| :: NaCO3- | 1.2098e-07 | mol/mol |
| :: NaHCO3 | 4.8990e-05 | mol/mol |
| :: OH- | 2.1739e-10 | mol/mol |
| :: NaOH | 1.6746e-18 | mol/mol |
| :: O2 | 1.6746e-18 | mol/mol |
| :: CH4(g) | 2.0213e-16 | mol/mol |
| :: CO2(g) | 9.8604e-01 | mol/mol |
| :: H2(g) | 2.0213e-16 | mol/mol |
| :: H2O(g) | 1.3958e-02 | mol/mol |
| :: O2(g) | 2.0213e-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 | 0.0518 | - |
| :: H+ | 1.0029 | - |
| :: H2O | 0.9965 | - |
| :: CO2 | 1.3524 | - |
| :: (CO2)2 | 1.0000 | - |
| :: HCO3- | 0.4523 | - |
| :: CH4 | 1.0000 | - |
| :: Ca+2 | 0.2537 | - |
| :: CaCO3 | 1.0000 | - |
| :: CaHCO3+ | 0.3583 | - |
| :: CaOH+ | 0.3583 | - |
| :: Cl- | 0.6693 | - |
| :: H2 | 1.0000 | - |
| :: H4SiO4 | 1.1768 | - |
| :: H2SiO4-2 | 0.0107 | - |
| :: H3SiO4- | 0.3590 | - |
| :: Na+ | 0.6853 | - |
| :: NaCO3- | 0.3590 | - |
| :: NaHCO3 | 1.0000 | - |
| :: OH- | 0.5488 | - |
| :: NaOH | 1.0000 | - |
| :: O2 | 1.0000 | - |
| :: CH4(g) | 0.9869 | - |
| :: CO2(g) | 0.9476 | - |
| :: H2(g) | 1.0465 | - |
| :: H2O(g) | 0.9036 | - |
| :: O2(g) | 1.0105 | - |
| :: 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 | 3.3232e-08 | - |
| :: H+ | 1.5507e-05 | - |
| :: H2O | 9.2597e-01 | - |
| :: CO2 | 2.6686e-01 | - |
| :: (CO2)2 | 2.4592e-03 | - |
| :: HCO3- | 7.3882e-03 | - |
| :: CH4 | 1.0003e-16 | - |
| :: Ca+2 | 2.3516e-03 | - |
| :: CaCO3 | 5.0270e-07 | - |
| :: CaHCO3+ | 2.5964e-04 | - |
| :: CaOH+ | 2.1478e-11 | - |
| :: Cl- | 1.3389e+00 | - |
| :: H2 | 1.0003e-16 | - |
| :: H4SiO4 | 3.0278e-04 | - |
| :: H2SiO4-2 | 1.1339e-16 | - |
| :: H3SiO4- | 7.2056e-09 | - |
| :: Na+ | 1.3690e+00 | - |
| :: NaCO3- | 2.5946e-06 | - |
| :: NaHCO3 | 2.9264e-03 | - |
| :: OH- | 7.1260e-09 | - |
| :: NaOH | 1.0003e-16 | - |
| :: O2 | 1.0003e-16 | - |
| :: CH4(g) | 3.0319e-15 | - |
| :: CO2(g) | 1.4202e+01 | - |
| :: H2(g) | 3.2152e-15 | - |
| :: H2O(g) | 1.9170e-01 | - |
| :: O2(g) | 3.1046e-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 | -7.4784 | - |
| :: H+ | -4.8095 | - |
| :: H2O | -0.0334 | - |
| :: CO2 | -0.5737 | - |
| :: (CO2)2 | -2.6092 | - |
| :: HCO3- | -2.1315 | - |
| :: CH4 | -15.9999 | - |
| :: Ca+2 | -2.6286 | - |
| :: CaCO3 | -6.2987 | - |
| :: CaHCO3+ | -3.5856 | - |
| :: CaOH+ | -10.6680 | - |
| :: Cl- | 0.1268 | - |
| :: H2 | -15.9999 | - |
| :: H4SiO4 | -3.5189 | - |
| :: H2SiO4-2 | -15.9454 | - |
| :: H3SiO4- | -8.1423 | - |
| :: Na+ | 0.1364 | - |
| :: NaCO3- | -5.5859 | - |
| :: NaHCO3 | -2.5337 | - |
| :: OH- | -8.1472 | - |
| :: NaOH | -15.9999 | - |
| :: O2 | -15.9999 | - |
| :: CH4(g) | -14.5183 | - |
| :: CO2(g) | 1.1523 | - |
| :: H2(g) | -14.4928 | - |
| :: H2O(g) | -0.7174 | - |
| :: O2(g) | -14.5080 | - |
| :: 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 | -17.2197 | - |
| :: H+ | -11.0742 | - |
| :: H2O | -0.0769 | - |
| :: CO2 | -1.3210 | - |
| :: (CO2)2 | -6.0079 | - |
| :: HCO3- | -4.9079 | - |
| :: CH4 | -36.8410 | - |
| :: Ca+2 | -6.0526 | - |
| :: CaCO3 | -14.5033 | - |
| :: CaHCO3+ | -8.2562 | - |
| :: CaOH+ | -24.5640 | - |
| :: Cl- | 0.2919 | - |
| :: H2 | -36.8410 | - |
| :: H4SiO4 | -8.1025 | - |
| :: H2SiO4-2 | -36.7157 | - |
| :: H3SiO4- | -18.7484 | - |
| :: Na+ | 0.3141 | - |
| :: NaCO3- | -12.8621 | - |
| :: NaHCO3 | -5.8340 | - |
| :: OH- | -18.7595 | - |
| :: NaOH | -36.8410 | - |
| :: O2 | -36.8410 | - |
| :: CH4(g) | -33.4296 | - |
| :: CO2(g) | 2.6534 | - |
| :: H2(g) | -33.3709 | - |
| :: H2O(g) | -1.6518 | - |
| :: O2(g) | -33.4059 | - |
| :: 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 | -4.9130e+04 | J/mol |
| :: H+ | -3.1596e+04 | J/mol |
| :: H2O | -2.1944e+02 | J/mol |
| :: CO2 | -1.1166e+05 | J/mol |
| :: (CO2)2 | -2.2480e+05 | J/mol |
| :: HCO3- | -8.0492e+04 | J/mol |
| :: CH4 | -3.3624e+05 | J/mol |
| :: Ca+2 | -1.7269e+04 | J/mol |
| :: CaCO3 | -6.6257e+04 | J/mol |
| :: CaHCO3+ | -9.8252e+04 | J/mol |
| :: CaOH+ | 1.3875e+04 | J/mol |
| :: Cl- | 8.3276e+02 | J/mol |
| :: H2 | -8.3266e+04 | J/mol |
| :: H4SiO4 | -2.3117e+04 | J/mol |
| :: H2SiO4-2 | 3.6451e+04 | J/mol |
| :: H3SiO4- | 7.6621e+03 | J/mol |
| :: Na+ | 8.9611e+02 | J/mol |
| :: NaCO3- | -5.0657e+04 | J/mol |
| :: NaHCO3 | -8.0894e+04 | J/mol |
| :: OH- | 3.0480e+04 | J/mol |
| :: NaOH | 4.4593e+04 | J/mol |
| :: O2 | 3.7527e+05 | J/mol |
| :: CH4(g) | -3.4632e+05 | J/mol |
| :: CO2(g) | -1.1250e+05 | J/mol |
| :: H2(g) | -9.4008e+04 | J/mol |
| :: H2O(g) | -1.3559e+03 | J/mol |
| :: O2(g) | 3.6473e+05 | J/mol |
| :: Aragonite :: CaCO3 | -5.7410e+04 | J/mol |
| :: Calcite :: CaCO3 | -5.9273e+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 | -207659.0469 | 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 | -59273.0191 | 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 | 25823.8544 | 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 | 38048.9906 | 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 | 680.4106 | 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 | 283.6136 | 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 | 25712.1625 | 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 | 37992.9072 | 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 | -207770.7388 | 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 | -59329.1025 | 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 | 1026.2820 | 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 | 611.3335 | 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 | 1026.2820 | 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 | 611.3335 | 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 : 0.00194285 m3
AQUEOUS PHASE'S DENSITY : 1058.59 kg/m3
AQUEOUS PHASE'S MASS : 1.12712 kg
AQUEOUS PHASE'S VOLUME : 0.00106473 m3
AQUEOUS PHASE'S ENTHALPY : 717.997 J/mol
GASEOUS PHASE'S DENSITY : 24.6011 kg/m3
GASEOUS PHASE'S MASS : 0.0215936 kg
GASEOUS PHASE'S VOLUME : 0.00087775 m3
GASEOUS PHASE'S ENTHALPY : 8283.97 J/mol
ACTIVITY H+ : 1.55071e-05
ACTIVITY H+ (LOG10) : -4.80947
ACTIVITY COEFF. CO2 : 1.35235
ACTIVITY COEFF. HCO3- : 0.452271
FUGACITY COEFF. CO2(g) : 0.947632
FUGACITY COEFF. H2O(g) : 0.903639
FUGACITY COEFF. O2(g) : 1.01053
Tip
Access the link ChemicalProps to find out all methods available in class ChemicalProps to get the exact data you need!