Computing chemical properties¶
Written by Allan Leal (ETH Zurich) on Jan 4th, 2022
You have now learned how to create a ChemicalSystem object and ChemicalState objects representing the chemical state of that system. We will now demonstrate how thermodynamic and chemical properties of the system, its phases, and constituting species can be calculated using class ChemicalProps.
Let’s start with a simple chemical system containing a single aqueous phase:
from reaktoro import *
db = PhreeqcDatabase("phreeqc.dat")
solution = AqueousPhase(speciate("H O Na Cl C"))
system = ChemicalSystem(db, solution)
Let’s create a chemical state for this system representing a 1 molal NaCl solution with 0.7 molal dissolved CO2:
state = ChemicalState(system)
state.temperature(60.0, "celsius")
state.pressure(15.0, "atm")
state.set("H2O", 1.0, "kg")
state.set("Na+", 1.0, "mol")
state.set("Cl-", 1.0, "mol")
state.set("CO2", 0.7, "mol")
equilibrate(state)
print(state)
+-----------------+--------------+------+
| Property | Value | Unit |
+-----------------+--------------+------+
| Temperature | 333.15 | K |
| Pressure | 1.51988e+06 | Pa |
| Charge: | -1.03709e-16 | mol |
| Element Amount: | | |
| :: H | 111.012 | mol |
| :: C | 0.7 | mol |
| :: O | 56.9062 | mol |
| :: Na | 1 | mol |
| :: Cl | 1 | mol |
| Species Amount: | | |
| :: CO3-2 | 4.94309e-11 | mol |
| :: H+ | 0.000715616 | mol |
| :: H2O | 55.5055 | mol |
| :: CO2 | 0.699284 | mol |
| :: (CO2)2 | 1e-16 | mol |
| :: HCO3- | 0.000484623 | mol |
| :: CH4 | 1e-16 | mol |
| :: Cl- | 1 | mol |
| :: H2 | 1e-16 | mol |
| :: Na+ | 0.999769 | mol |
| :: NaCO3- | 4.45274e-09 | mol |
| :: NaHCO3 | 0.000230984 | mol |
| :: OH- | 1.30116e-10 | mol |
| :: NaOH | 1e-16 | mol |
| :: O2 | 1e-16 | mol |
+-----------------+--------------+------+
Note
We used the convenience method equilibrate above to quickly bring the ChemicalState object state into a state of chemical equilibrium. We will later learn how to use Reaktoro’s Gibbs energy minimization algorithm to perform a wide variety of chemical equilibrium calculations using class EquilibriumSolver together with class EquilibriumSpecs, which allows us to enforce different equilibrium constraints at equilibrium (e.g., fixed pH, pE, Eh, gas fugacity, enthalpy, internal energy, volume, etc.).
We have seen that class ChemicalState is not responsible for computing thermodynamic and chemical properties of the system. It’s primary use is for preparing initial states for chemical equilibrium/kinetics calculations and also to store the result of these computations.
Computing chemical properties of ChemicalSystem objects is a task for class ChemicalProps:
props = ChemicalProps(state)
print(props)
+----------------------------------------+--------------+-----------+
| Property | Value | Unit |
+----------------------------------------+--------------+-----------+
| Temperature | 333.15 | K |
| Pressure | 1.51988e+06 | Pa |
| Volume | 0.00105949 | m3 |
| Gibbs Energy | -73283.2 | J |
| Enthalpy | -1608.04 | J |
| Entropy | 215.144 | J/K |
| Internal Energy | -3218.33 | J |
| Helmholtz Energy | -74893.5 | J |
| Charge | -1.03709e-16 | mol |
| Element Amount: | | |
| :: H | 111.012 | mol |
| :: C | 0.7 | mol |
| :: O | 56.9062 | mol |
| :: Na | 1 | mol |
| :: Cl | 1 | mol |
| Species Amount: | | |
| :: CO3-2 | 4.94309e-11 | mol |
| :: H+ | 0.000715616 | mol |
| :: H2O | 55.5055 | mol |
| :: CO2 | 0.699284 | mol |
| :: (CO2)2 | 1e-16 | mol |
| :: HCO3- | 0.000484623 | mol |
| :: CH4 | 1e-16 | mol |
| :: Cl- | 1 | mol |
| :: H2 | 1e-16 | mol |
| :: Na+ | 0.999769 | mol |
| :: NaCO3- | 4.45274e-09 | mol |
| :: NaHCO3 | 0.000230984 | mol |
| :: OH- | 1.30116e-10 | mol |
| :: NaOH | 1e-16 | mol |
| :: O2 | 1e-16 | mol |
| Mole Fraction: | | |
| :: CO3-2 | 8.49241e-13 | mol/mol |
| :: H+ | 1.22945e-05 | mol/mol |
| :: H2O | 0.953605 | mol/mol |
| :: CO2 | 0.012014 | mol/mol |
| :: (CO2)2 | 1.71804e-18 | mol/mol |
| :: HCO3- | 8.326e-06 | mol/mol |
| :: CH4 | 1.71804e-18 | mol/mol |
| :: Cl- | 0.0171804 | mol/mol |
| :: H2 | 1.71804e-18 | mol/mol |
| :: Na+ | 0.0171764 | mol/mol |
| :: NaCO3- | 7.64998e-11 | mol/mol |
| :: NaHCO3 | 3.96839e-06 | mol/mol |
| :: OH- | 2.23544e-12 | mol/mol |
| :: NaOH | 1.71804e-18 | mol/mol |
| :: O2 | 1.71804e-18 | mol/mol |
| Activity Coefficient: | | |
| :: CO3-2 | 1 | - |
| :: H+ | 1 | - |
| :: H2O | 1 | - |
| :: CO2 | 1 | - |
| :: (CO2)2 | 1 | - |
| :: HCO3- | 1 | - |
| :: CH4 | 1 | - |
| :: Cl- | 1 | - |
| :: H2 | 1 | - |
| :: Na+ | 1 | - |
| :: NaCO3- | 1 | - |
| :: NaHCO3 | 1 | - |
| :: OH- | 1 | - |
| :: NaOH | 1 | - |
| :: O2 | 1 | - |
| Activity: | | |
| :: CO3-2 | 4.94335e-11 | - |
| :: H+ | 0.000715655 | - |
| :: H2O | 0.953605 | - |
| :: CO2 | 0.699322 | - |
| :: (CO2)2 | 1.00005e-16 | - |
| :: HCO3- | 0.000484649 | - |
| :: CH4 | 1.00005e-16 | - |
| :: Cl- | 1.00005 | - |
| :: H2 | 1.00005e-16 | - |
| :: Na+ | 0.999823 | - |
| :: NaCO3- | 4.45298e-09 | - |
| :: NaHCO3 | 0.000230997 | - |
| :: OH- | 1.30123e-10 | - |
| :: NaOH | 1.00005e-16 | - |
| :: O2 | 1.00005e-16 | - |
| lg(Activity): | | |
| :: CO3-2 | -10.306 | - |
| :: H+ | -3.1453 | - |
| :: H2O | -0.0206316 | - |
| :: CO2 | -0.155323 | - |
| :: (CO2)2 | -16 | - |
| :: HCO3- | -3.31457 | - |
| :: CH4 | -16 | - |
| :: Cl- | 2.32451e-05 | - |
| :: H2 | -16 | - |
| :: Na+ | -7.70836e-05 | - |
| :: NaCO3- | -8.35135 | - |
| :: NaHCO3 | -3.63639 | - |
| :: OH- | -9.88565 | - |
| :: NaOH | -16 | - |
| :: O2 | -16 | - |
| ln(Activity): | | |
| :: CO3-2 | -23.7304 | - |
| :: H+ | -7.24231 | - |
| :: H2O | -0.0475061 | - |
| :: CO2 | -0.357644 | - |
| :: (CO2)2 | -36.8413 | - |
| :: HCO3- | -7.63209 | - |
| :: CH4 | -36.8413 | - |
| :: Cl- | 5.35239e-05 | - |
| :: H2 | -36.8413 | - |
| :: Na+ | -0.000177492 | - |
| :: NaCO3- | -19.2297 | - |
| :: NaHCO3 | -8.37311 | - |
| :: OH- | -22.7625 | - |
| :: NaOH | -36.8413 | - |
| :: O2 | -36.8413 | - |
| Chemical Potential: | | |
| :: CO3-2 | -65732.3 | J/mol |
| :: H+ | -20060.9 | J/mol |
| :: H2O | -131.59 | J/mol |
| :: CO2 | -105723 | J/mol |
| :: (CO2)2 | -93477.5 | J/mol |
| :: HCO3- | -85793.2 | J/mol |
| :: CH4 | -333882 | J/mol |
| :: Cl- | 0.148259 | J/mol |
| :: H2 | -81053.6 | J/mol |
| :: Na+ | -0.491645 | J/mol |
| :: NaCO3- | -65732.8 | J/mol |
| :: NaHCO3 | -85793.7 | J/mol |
| :: OH- | 19929.3 | J/mol |
| :: NaOH | 44718.6 | J/mol |
| :: O2 | 380766 | J/mol |
| Standard Volume: | | |
| :: CO3-2 | -6.19521e-06 | m3/mol |
| :: H+ | 0 | m3/mol |
| :: H2O | 1.83126e-05 | m3/mol |
| :: CO2 | 3.61723e-05 | m3/mol |
| :: (CO2)2 | 7.23446e-05 | m3/mol |
| :: HCO3- | 2.57553e-05 | m3/mol |
| :: CH4 | 3.80261e-05 | m3/mol |
| :: Cl- | 1.80196e-05 | m3/mol |
| :: H2 | 2.85754e-05 | m3/mol |
| :: Na+ | -2.86114e-07 | m3/mol |
| :: NaCO3- | -3.39404e-08 | m3/mol |
| :: NaHCO3 | 1.80331e-06 | m3/mol |
| :: OH- | -4.02892e-06 | m3/mol |
| :: NaOH | 0 | m3/mol |
| :: O2 | 3.23451e-05 | m3/mol |
| Standard Gibbs Energy (formation): | | |
| :: CO3-2 | 0 | J/mol |
| :: H+ | 0 | J/mol |
| :: H2O | 0 | J/mol |
| :: CO2 | -104732 | J/mol |
| :: (CO2)2 | 8571.54 | J/mol |
| :: HCO3- | -64652.7 | J/mol |
| :: CH4 | -231833 | J/mol |
| :: Cl- | 0 | J/mol |
| :: H2 | 20995.4 | J/mol |
| :: Na+ | 0 | J/mol |
| :: NaCO3- | -12467.3 | J/mol |
| :: NaHCO3 | -62600.5 | J/mol |
| :: OH- | 82980.7 | J/mol |
| :: NaOH | 146768 | J/mol |
| :: O2 | 482815 | J/mol |
| Standard Enthalpy (formation): | | |
| :: CO3-2 | 0 | J/mol |
| :: H+ | 0 | J/mol |
| :: H2O | 0 | J/mol |
| :: CO2 | -2293.23 | J/mol |
| :: (CO2)2 | 20161.2 | J/mol |
| :: HCO3- | -4817.69 | J/mol |
| :: CH4 | -255247 | J/mol |
| :: Cl- | 0 | J/mol |
| :: H2 | -7319.12 | J/mol |
| :: Na+ | 0 | J/mol |
| :: NaCO3- | 37288.6 | J/mol |
| :: NaHCO3 | -9035.26 | J/mol |
| :: OH- | 49831 | J/mol |
| :: NaOH | 49837.1 | J/mol |
| :: O2 | 563955 | J/mol |
| Standard Entropy (formation): | | |
| :: CO3-2 | 0 | J/(mol*K) |
| :: H+ | 0 | J/(mol*K) |
| :: H2O | 0 | J/(mol*K) |
| :: CO2 | 307.485 | J/(mol*K) |
| :: (CO2)2 | 34.7881 | J/(mol*K) |
| :: HCO3- | 179.604 | J/(mol*K) |
| :: CH4 | -70.2785 | J/(mol*K) |
| :: Cl- | 0 | J/(mol*K) |
| :: H2 | -84.9904 | J/(mol*K) |
| :: Na+ | 0 | J/(mol*K) |
| :: NaCO3- | 149.35 | J/(mol*K) |
| :: NaHCO3 | 160.784 | J/(mol*K) |
| :: OH- | -99.5039 | J/(mol*K) |
| :: NaOH | -290.951 | J/(mol*K) |
| :: O2 | 243.555 | J/(mol*K) |
| Standard Internal Energy (formation): | | |
| :: CO3-2 | 9.41594 | J/mol |
| :: H+ | 0 | J/mol |
| :: H2O | -27.8329 | J/mol |
| :: CO2 | -2348.2 | J/mol |
| :: (CO2)2 | 20051.2 | J/mol |
| :: HCO3- | -4856.83 | J/mol |
| :: CH4 | -255304 | J/mol |
| :: Cl- | -27.3876 | J/mol |
| :: H2 | -7362.55 | J/mol |
| :: Na+ | 0.434858 | J/mol |
| :: NaCO3- | 37288.6 | J/mol |
| :: NaHCO3 | -9038 | J/mol |
| :: OH- | 49837.1 | J/mol |
| :: NaOH | 49837.1 | J/mol |
| :: O2 | 563906 | J/mol |
| Standard Helmholtz Energy (formation): | | |
| :: CO3-2 | 9.41594 | J/mol |
| :: H+ | 0 | J/mol |
| :: H2O | -27.8329 | J/mol |
| :: CO2 | -104787 | J/mol |
| :: (CO2)2 | 8461.58 | J/mol |
| :: HCO3- | -64691.8 | J/mol |
| :: CH4 | -231891 | J/mol |
| :: Cl- | -27.3876 | J/mol |
| :: H2 | 20952 | J/mol |
| :: Na+ | 0.434858 | J/mol |
| :: NaCO3- | -12467.2 | J/mol |
| :: NaHCO3 | -62603.3 | J/mol |
| :: OH- | 82986.9 | J/mol |
| :: NaOH | 146768 | J/mol |
| :: O2 | 482766 | J/mol |
| Standard Heat Capacity (constant P): | | |
| :: CO3-2 | 0 | J/(mol*K) |
| :: H+ | 0 | J/(mol*K) |
| :: H2O | 0 | J/(mol*K) |
| :: CO2 | 0 | J/(mol*K) |
| :: (CO2)2 | 0 | J/(mol*K) |
| :: HCO3- | 0 | J/(mol*K) |
| :: CH4 | 0 | J/(mol*K) |
| :: Cl- | 0 | J/(mol*K) |
| :: H2 | 0 | J/(mol*K) |
| :: Na+ | 0 | J/(mol*K) |
| :: NaCO3- | 0 | J/(mol*K) |
| :: NaHCO3 | 0 | J/(mol*K) |
| :: OH- | 0 | J/(mol*K) |
| :: NaOH | 0 | J/(mol*K) |
| :: O2 | 0 | J/(mol*K) |
| Standard Heat Capacity (constant V): | | |
| :: CO3-2 | 0 | J/(mol*K) |
| :: H+ | 0 | J/(mol*K) |
| :: H2O | 0 | J/(mol*K) |
| :: CO2 | 0 | J/(mol*K) |
| :: (CO2)2 | 0 | J/(mol*K) |
| :: HCO3- | 0 | J/(mol*K) |
| :: CH4 | 0 | J/(mol*K) |
| :: Cl- | 0 | J/(mol*K) |
| :: H2 | 0 | J/(mol*K) |
| :: Na+ | 0 | J/(mol*K) |
| :: NaCO3- | 0 | J/(mol*K) |
| :: NaHCO3 | 0 | J/(mol*K) |
| :: OH- | 0 | J/(mol*K) |
| :: NaOH | 0 | J/(mol*K) |
| :: O2 | 0 | J/(mol*K) |
+----------------------------------------+--------------+-----------+
By default, when defining a chemical system using AqueousPhase, GaseousPhase, LiquidPhase, SolidPhase, MineralPhase, CondensedPhase, MineralPhases, etc., these objects are created with ideal activity models. That’s why you should see unit activity coefficients above for all species.
We will learn later how to specify more sophisticated and accurate activity models for each phase, but out of curiosity, we will define Pitzer’s activity model from Harvie et al. [1984], Harvie and Weare [1980]. Let’s also consider a gaseous phase and some mineral phases. For the gaseous phase, we shall use Peng-Robinson’s equation of state [Peng and Robinson, 1976] as its activity model.
We will need to reconstruct the ChemicalSystem object, as well as the ChemicalState and ChemicalProps objects:
solution = AqueousPhase(speciate("H O Na Cl C Ca Si"))
solution.setActivityModel(ActivityModelPitzerHMW())
gases = GaseousPhase()
gases.setActivityModel(ActivityModelPengRobinson())
minerals = MineralPhases()
system = ChemicalSystem(db, solution, gases, minerals)
state = ChemicalState(system)
state.temperature(60.0, "celsius")
state.pressure(15.0, "atm")
state.set("H2O" , 1.0, "kg")
state.set("Na+" , 1.0, "mol")
state.set("Cl-" , 1.0, "mol")
state.set("CO2" , 0.7, "mol")
state.set("Calcite", 1.0, "g")
state.set("Quartz" , 1.0, "g")
equilibrate(state)
props = ChemicalProps(state)
print(props)
+----------------------------------------+--------------+-----------+
| Property | Value | Unit |
+----------------------------------------+--------------+-----------+
| Temperature | 333.15 | K |
| Pressure | 1.51988e+06 | Pa |
| Volume | 0.00190225 | m3 |
| Gibbs Energy | -79641.2 | J |
| Enthalpy | 5010.76 | J |
| Entropy | 254.096 | J/K |
| Internal Energy | 2119.58 | J |
| Helmholtz Energy | -82532.3 | J |
| Charge | -1.11419e-16 | mol |
| Element Amount: | | |
| :: H | 111.012 | mol |
| :: C | 0.709991 | mol |
| :: O | 56.9695 | mol |
| :: Na | 1 | mol |
| :: Si | 0.0166433 | mol |
| :: Cl | 1 | mol |
| :: Ca | 0.0099909 | mol |
| Species Amount: | | |
| :: CO3-2 | 6.44574e-07 | mol |
| :: H+ | 1.50459e-05 | mol |
| :: H2O | 55.4883 | mol |
| :: CO2 | 0.194174 | mol |
| :: (CO2)2 | 1e-16 | mol |
| :: HCO3- | 0.0164359 | mol |
| :: CH4 | 1e-16 | mol |
| :: Ca+2 | 0.00943427 | mol |
| :: CaCO3 | 3.97024e-07 | mol |
| :: CaHCO3+ | 0.00055623 | mol |
| :: CaOH+ | 4.60427e-11 | mol |
| :: Cl- | 1 | mol |
| :: H2 | 1e-16 | mol |
| :: H4SiO4 | 0.000281428 | mol |
| :: H2SiO4-2 | 1.10506e-14 | mol |
| :: H3SiO4- | 2.05598e-08 | mol |
| :: Na+ | 0.997005 | mol |
| :: NaCO3- | 7.55894e-06 | mol |
| :: NaHCO3 | 0.00298745 | mol |
| :: OH- | 1.32994e-08 | mol |
| :: NaOH | 1e-16 | mol |
| :: O2 | 1e-16 | mol |
| :: CH4(g) | 1e-16 | mol |
| :: CO2(g) | 0.495829 | mol |
| :: H2(g) | 1e-16 | mol |
| :: H2O(g) | 0.00734896 | mol |
| :: O2(g) | 1e-16 | mol |
| :: Aragonite | 1e-16 | mol |
| :: Calcite | 1e-16 | mol |
| :: Chalcedony | 1.30988e-16 | mol |
| :: Halite | 1e-16 | mol |
| :: Quartz | 0.0163618 | mol |
| :: SiO2(a) | 1e-16 | mol |
| Mole Fraction: | | |
| :: CO3-2 | 1.11694e-08 | mol/mol |
| :: H+ | 2.60718e-07 | mol/mol |
| :: H2O | 0.961516 | mol/mol |
| :: CO2 | 0.00336469 | mol/mol |
| :: (CO2)2 | 1.73283e-18 | mol/mol |
| :: HCO3- | 0.000284806 | mol/mol |
| :: CH4 | 1.73283e-18 | mol/mol |
| :: Ca+2 | 0.000163479 | mol/mol |
| :: CaCO3 | 6.87974e-09 | mol/mol |
| :: CaHCO3+ | 9.6385e-06 | mol/mol |
| :: CaOH+ | 7.9784e-13 | mol/mol |
| :: Cl- | 0.0173283 | mol/mol |
| :: H2 | 1.73283e-18 | mol/mol |
| :: H4SiO4 | 4.87665e-06 | mol/mol |
| :: H2SiO4-2 | 1.91488e-16 | mol/mol |
| :: H3SiO4- | 3.56265e-10 | mol/mol |
| :: Na+ | 0.0172764 | mol/mol |
| :: NaCO3- | 1.30983e-07 | mol/mol |
| :: NaHCO3 | 5.17674e-05 | mol/mol |
| :: OH- | 2.30455e-10 | mol/mol |
| :: NaOH | 1.73283e-18 | mol/mol |
| :: O2 | 1.73283e-18 | mol/mol |
| :: CH4(g) | 1.98737e-16 | mol/mol |
| :: CO2(g) | 0.985395 | mol/mol |
| :: H2(g) | 1.98737e-16 | mol/mol |
| :: H2O(g) | 0.0146051 | mol/mol |
| :: O2(g) | 1.98737e-16 | mol/mol |
| :: Aragonite | 1 | mol/mol |
| :: Calcite | 1 | mol/mol |
| :: Chalcedony | 1 | mol/mol |
| :: Halite | 1 | mol/mol |
| :: Quartz | 1 | mol/mol |
| :: SiO2(a) | 1 | mol/mol |
| Activity Coefficient: | | |
| :: CO3-2 | 0.0883387 | - |
| :: H+ | 0.803165 | - |
| :: H2O | 1.00083 | - |
| :: CO2 | 1.17298 | - |
| :: (CO2)2 | 1 | - |
| :: HCO3- | 0.573735 | - |
| :: CH4 | 1 | - |
| :: Ca+2 | 0.166159 | - |
| :: CaCO3 | 1 | - |
| :: CaHCO3+ | 0.449762 | - |
| :: CaOH+ | 0.449762 | - |
| :: Cl- | 0.65344 | - |
| :: H2 | 1 | - |
| :: H4SiO4 | 1 | - |
| :: H2SiO4-2 | 0.0305771 | - |
| :: H3SiO4- | 0.451034 | - |
| :: Na+ | 0.666323 | - |
| :: NaCO3- | 0.451034 | - |
| :: NaHCO3 | 1 | - |
| :: OH- | 0.584304 | - |
| :: NaOH | 1 | - |
| :: O2 | 1 | - |
| :: CH4(g) | 0.984854 | - |
| :: CO2(g) | 0.94238 | - |
| :: H2(g) | 1.0518 | - |
| :: H2O(g) | 0.856035 | - |
| :: O2(g) | 1.01184 | - |
| :: Aragonite | 1 | - |
| :: Calcite | 1 | - |
| :: Chalcedony | 1 | - |
| :: Halite | 1 | - |
| :: Quartz | 1 | - |
| :: SiO2(a) | 1 | - |
| Activity: | | |
| :: CO3-2 | 5.69615e-08 | - |
| :: H+ | 1.20887e-05 | - |
| :: H2O | 0.962316 | - |
| :: CO2 | 0.227845 | - |
| :: (CO2)2 | 1.00036e-16 | - |
| :: HCO3- | 0.00943329 | - |
| :: CH4 | 1.00036e-16 | - |
| :: Ca+2 | 0.00156816 | - |
| :: CaCO3 | 3.97169e-07 | - |
| :: CaHCO3+ | 0.000250262 | - |
| :: CaOH+ | 2.07158e-11 | - |
| :: Cl- | 0.653678 | - |
| :: H2 | 1.00036e-16 | - |
| :: H4SiO4 | 0.00028153 | - |
| :: H2SiO4-2 | 3.38018e-16 | - |
| :: H3SiO4- | 9.27653e-09 | - |
| :: Na+ | 0.664569 | - |
| :: NaCO3- | 3.41058e-06 | - |
| :: NaHCO3 | 0.00298854 | - |
| :: OH- | 7.7737e-09 | - |
| :: NaOH | 1.00036e-16 | - |
| :: O2 | 1.00036e-16 | - |
| :: CH4(g) | 2.9748e-15 | - |
| :: CO2(g) | 14.1138 | - |
| :: H2(g) | 3.177e-15 | - |
| :: H2O(g) | 0.190022 | - |
| :: O2(g) | 3.05631e-15 | - |
| :: Aragonite | 1 | - |
| :: Calcite | 1 | - |
| :: Chalcedony | 1 | - |
| :: Halite | 1 | - |
| :: Quartz | 1 | - |
| :: SiO2(a) | 1 | - |
| lg(Activity): | | |
| :: CO3-2 | -7.24442 | - |
| :: H+ | -4.91762 | - |
| :: H2O | -0.0166821 | - |
| :: CO2 | -0.64236 | - |
| :: (CO2)2 | -15.9998 | - |
| :: HCO3- | -2.02534 | - |
| :: CH4 | -15.9998 | - |
| :: Ca+2 | -2.80461 | - |
| :: CaCO3 | -6.40103 | - |
| :: CaHCO3+ | -3.6016 | - |
| :: CaOH+ | -10.6837 | - |
| :: Cl- | -0.184636 | - |
| :: H2 | -15.9998 | - |
| :: H4SiO4 | -3.55048 | - |
| :: H2SiO4-2 | -15.4711 | - |
| :: H3SiO4- | -8.03261 | - |
| :: Na+ | -0.17746 | - |
| :: NaCO3- | -5.46717 | - |
| :: NaHCO3 | -2.52454 | - |
| :: OH- | -8.10937 | - |
| :: NaOH | -15.9998 | - |
| :: O2 | -15.9998 | - |
| :: CH4(g) | -14.5265 | - |
| :: CO2(g) | 1.14964 | - |
| :: H2(g) | -14.498 | - |
| :: H2O(g) | -0.721196 | - |
| :: O2(g) | -14.5148 | - |
| :: Aragonite | 0 | - |
| :: Calcite | 0 | - |
| :: Chalcedony | 0 | - |
| :: Halite | 0 | - |
| :: Quartz | 0 | - |
| :: SiO2(a) | 0 | - |
| ln(Activity): | | |
| :: CO3-2 | -16.6809 | - |
| :: H+ | -11.3232 | - |
| :: H2O | -0.038412 | - |
| :: CO2 | -1.47909 | - |
| :: (CO2)2 | -36.841 | - |
| :: HCO3- | -4.66351 | - |
| :: CH4 | -36.841 | - |
| :: Ca+2 | -6.45785 | - |
| :: CaCO3 | -14.7389 | - |
| :: CaHCO3+ | -8.293 | - |
| :: CaOH+ | -24.6001 | - |
| :: Cl- | -0.425141 | - |
| :: H2 | -36.841 | - |
| :: H4SiO4 | -8.17527 | - |
| :: H2SiO4-2 | -35.6234 | - |
| :: H3SiO4- | -18.4958 | - |
| :: Na+ | -0.408616 | - |
| :: NaCO3- | -12.5886 | - |
| :: NaHCO3 | -5.81297 | - |
| :: OH- | -18.6725 | - |
| :: NaOH | -36.841 | - |
| :: O2 | -36.841 | - |
| :: CH4(g) | -33.4486 | - |
| :: CO2(g) | 2.64715 | - |
| :: H2(g) | -33.3828 | - |
| :: H2O(g) | -1.66062 | - |
| :: O2(g) | -33.4216 | - |
| :: Aragonite | 0 | - |
| :: Calcite | 0 | - |
| :: Chalcedony | 0 | - |
| :: Halite | 0 | - |
| :: Quartz | 0 | - |
| :: SiO2(a) | 0 | - |
| Chemical Potential: | | |
| :: CO3-2 | -46205.4 | J/mol |
| :: H+ | -31365 | J/mol |
| :: H2O | -106.4 | J/mol |
| :: CO2 | -108829 | J/mol |
| :: (CO2)2 | -93476.7 | J/mol |
| :: HCO3- | -77570.4 | J/mol |
| :: CH4 | -333881 | J/mol |
| :: Ca+2 | -17888 | J/mol |
| :: CaCO3 | -64093.5 | J/mol |
| :: CaHCO3+ | -95458.4 | J/mol |
| :: CaOH+ | 13370.5 | J/mol |
| :: Cl- | -1177.62 | J/mol |
| :: H2 | -81052.8 | J/mol |
| :: H4SiO4 | -22645.2 | J/mol |
| :: H2SiO4-2 | 40084.7 | J/mol |
| :: H3SiO4- | 8719.76 | J/mol |
| :: Na+ | -1131.85 | J/mol |
| :: NaCO3- | -47337.3 | J/mol |
| :: NaHCO3 | -78702.3 | J/mol |
| :: OH- | 31258.6 | J/mol |
| :: NaOH | 44719.4 | J/mol |
| :: O2 | 380767 | J/mol |
| :: CH4(g) | -343613 | J/mol |
| :: CO2(g) | -108829 | J/mol |
| :: H2(g) | -91534.5 | J/mol |
| :: H2O(g) | -106.4 | J/mol |
| :: O2(g) | 370647 | J/mol |
| :: Aragonite | -55008 | J/mol |
| :: Calcite | -55777.2 | J/mol |
| :: Chalcedony | -20317.7 | J/mol |
| :: Halite | 10187.7 | J/mol |
| :: Quartz | -22432.4 | J/mol |
| :: SiO2(a) | -15672.2 | J/mol |
| Standard Volume: | | |
| :: CO3-2 | -6.19521e-06 | m3/mol |
| :: H+ | 0 | m3/mol |
| :: H2O | 1.83126e-05 | m3/mol |
| :: CO2 | 3.61723e-05 | m3/mol |
| :: (CO2)2 | 7.23446e-05 | m3/mol |
| :: HCO3- | 2.57553e-05 | m3/mol |
| :: CH4 | 3.80261e-05 | m3/mol |
| :: Ca+2 | -1.84365e-05 | m3/mol |
| :: CaCO3 | -1.44208e-05 | m3/mol |
| :: CaHCO3+ | 1.04143e-05 | m3/mol |
| :: CaOH+ | 0 | m3/mol |
| :: Cl- | 1.80196e-05 | m3/mol |
| :: H2 | 2.85754e-05 | m3/mol |
| :: H4SiO4 | 5.00785e-05 | m3/mol |
| :: H2SiO4-2 | 0 | m3/mol |
| :: H3SiO4- | 2.79404e-05 | m3/mol |
| :: Na+ | -2.86114e-07 | m3/mol |
| :: NaCO3- | -3.39404e-08 | m3/mol |
| :: NaHCO3 | 1.80331e-06 | m3/mol |
| :: OH- | -4.02892e-06 | m3/mol |
| :: NaOH | 0 | m3/mol |
| :: O2 | 3.23451e-05 | m3/mol |
| :: CH4(g) | 0 | m3/mol |
| :: CO2(g) | 0 | m3/mol |
| :: H2(g) | 0 | m3/mol |
| :: H2O(g) | 0 | m3/mol |
| :: O2(g) | 0 | m3/mol |
| :: Aragonite | 3.404e-05 | m3/mol |
| :: Calcite | 3.69e-05 | m3/mol |
| :: Chalcedony | 2.31e-05 | m3/mol |
| :: Halite | 2.71e-05 | m3/mol |
| :: Quartz | 2.267e-05 | m3/mol |
| :: SiO2(a) | 0 | m3/mol |
| Standard Gibbs Energy (formation): | | |
| :: CO3-2 | 0 | J/mol |
| :: H+ | 0 | J/mol |
| :: H2O | 0 | J/mol |
| :: CO2 | -104732 | J/mol |
| :: (CO2)2 | 8571.54 | J/mol |
| :: HCO3- | -64652.7 | J/mol |
| :: CH4 | -231833 | J/mol |
| :: Ca+2 | 0 | J/mol |
| :: CaCO3 | -23267.2 | J/mol |
| :: CaHCO3+ | -72487.1 | J/mol |
| :: CaOH+ | 81512 | J/mol |
| :: Cl- | 0 | J/mol |
| :: H2 | 20995.4 | J/mol |
| :: H4SiO4 | 0 | J/mol |
| :: H2SiO4-2 | 138760 | J/mol |
| :: H3SiO4- | 59952.4 | J/mol |
| :: Na+ | 0 | J/mol |
| :: NaCO3- | -12467.3 | J/mol |
| :: NaHCO3 | -62600.5 | J/mol |
| :: OH- | 82980.7 | J/mol |
| :: NaOH | 146768 | J/mol |
| :: O2 | 482815 | J/mol |
| :: CH4(g) | -250961 | J/mol |
| :: CO2(g) | -116161 | J/mol |
| :: H2(g) | 934.745 | J/mol |
| :: H2O(g) | 4493.44 | J/mol |
| :: O2(g) | 463224 | J/mol |
| :: Aragonite | -55008 | J/mol |
| :: Calcite | -55777.2 | J/mol |
| :: Chalcedony | -20317.7 | J/mol |
| :: Halite | 10187.7 | J/mol |
| :: Quartz | -22432.4 | J/mol |
| :: SiO2(a) | -15672.2 | J/mol |
| Standard Enthalpy (formation): | | |
| :: CO3-2 | 0 | J/mol |
| :: H+ | 0 | J/mol |
| :: H2O | 0 | J/mol |
| :: CO2 | -2293.23 | J/mol |
| :: (CO2)2 | 20161.2 | J/mol |
| :: HCO3- | -4817.69 | J/mol |
| :: CH4 | -255247 | J/mol |
| :: Ca+2 | 0 | J/mol |
| :: CaCO3 | 29562.6 | J/mol |
| :: CaHCO3+ | -499.966 | J/mol |
| :: CaOH+ | 0.175702 | J/mol |
| :: Cl- | 0 | J/mol |
| :: H2 | -7319.12 | J/mol |
| :: H4SiO4 | 0 | J/mol |
| :: H2SiO4-2 | 59404 | J/mol |
| :: H3SiO4- | 20603.3 | J/mol |
| :: Na+ | 0 | J/mol |
| :: NaCO3- | 37288.6 | J/mol |
| :: NaHCO3 | -9035.26 | J/mol |
| :: OH- | 49831 | J/mol |
| :: NaOH | 49837.1 | J/mol |
| :: O2 | 563955 | J/mol |
| :: CH4(g) | -250181 | J/mol |
| :: CO2(g) | 11974.3 | J/mol |
| :: H2(g) | -7422.91 | J/mol |
| :: H2O(g) | 42523 | J/mol |
| :: O2(g) | 570144 | J/mol |
| :: Aragonite | 23074.4 | J/mol |
| :: Calcite | 21853.7 | J/mol |
| :: Chalcedony | -19743.7 | J/mol |
| :: Halite | -1356.71 | J/mol |
| :: Quartz | -25047.4 | J/mol |
| :: SiO2(a) | -14013.9 | J/mol |
| Standard Entropy (formation): | | |
| :: CO3-2 | 0 | J/(mol*K) |
| :: H+ | 0 | J/(mol*K) |
| :: H2O | 0 | J/(mol*K) |
| :: CO2 | 307.485 | J/(mol*K) |
| :: (CO2)2 | 34.7881 | J/(mol*K) |
| :: HCO3- | 179.604 | J/(mol*K) |
| :: CH4 | -70.2785 | J/(mol*K) |
| :: Ca+2 | 0 | J/(mol*K) |
| :: CaCO3 | 158.577 | J/(mol*K) |
| :: CaHCO3+ | 216.08 | J/(mol*K) |
| :: CaOH+ | -244.67 | J/(mol*K) |
| :: Cl- | 0 | J/(mol*K) |
| :: H2 | -84.9904 | J/(mol*K) |
| :: H4SiO4 | 0 | J/(mol*K) |
| :: H2SiO4-2 | -238.2 | J/(mol*K) |
| :: H3SiO4- | -118.112 | J/(mol*K) |
| :: Na+ | 0 | J/(mol*K) |
| :: NaCO3- | 149.35 | J/(mol*K) |
| :: NaHCO3 | 160.784 | J/(mol*K) |
| :: OH- | -99.5039 | J/(mol*K) |
| :: NaOH | -290.951 | J/(mol*K) |
| :: O2 | 243.555 | J/(mol*K) |
| :: CH4(g) | 2.3422 | J/(mol*K) |
| :: CO2(g) | 384.619 | J/(mol*K) |
| :: H2(g) | -25.0867 | J/(mol*K) |
| :: H2O(g) | 114.151 | J/(mol*K) |
| :: O2(g) | 320.938 | J/(mol*K) |
| :: Aragonite | 234.376 | J/(mol*K) |
| :: Calcite | 233.021 | J/(mol*K) |
| :: Chalcedony | 1.72303 | J/(mol*K) |
| :: Halite | -34.6523 | J/(mol*K) |
| :: Quartz | -7.84935 | J/(mol*K) |
| :: SiO2(a) | 4.97764 | J/(mol*K) |
| Standard Internal Energy (formation): | | |
| :: CO3-2 | 9.41594 | J/mol |
| :: H+ | 0 | J/mol |
| :: H2O | -27.8329 | J/mol |
| :: CO2 | -2348.2 | J/mol |
| :: (CO2)2 | 20051.2 | J/mol |
| :: HCO3- | -4856.83 | J/mol |
| :: CH4 | -255304 | J/mol |
| :: Ca+2 | 28.0211 | J/mol |
| :: CaCO3 | 29584.5 | J/mol |
| :: CaHCO3+ | -515.795 | J/mol |
| :: CaOH+ | 0.175702 | J/mol |
| :: Cl- | -27.3876 | J/mol |
| :: H2 | -7362.55 | J/mol |
| :: H4SiO4 | -76.1131 | J/mol |
| :: H2SiO4-2 | 59404 | J/mol |
| :: H3SiO4- | 20560.8 | J/mol |
| :: Na+ | 0.434858 | J/mol |
| :: NaCO3- | 37288.6 | J/mol |
| :: NaHCO3 | -9038 | J/mol |
| :: OH- | 49837.1 | J/mol |
| :: NaOH | 49837.1 | J/mol |
| :: O2 | 563906 | J/mol |
| :: CH4(g) | -250181 | J/mol |
| :: CO2(g) | 11974.3 | J/mol |
| :: H2(g) | -7422.91 | J/mol |
| :: H2O(g) | 42523 | J/mol |
| :: O2(g) | 570144 | J/mol |
| :: Aragonite | 23022.7 | J/mol |
| :: Calcite | 21797.7 | J/mol |
| :: Chalcedony | -19778.8 | J/mol |
| :: Halite | -1397.9 | J/mol |
| :: Quartz | -25081.9 | J/mol |
| :: SiO2(a) | -14013.9 | J/mol |
| Standard Helmholtz Energy (formation): | | |
| :: CO3-2 | 9.41594 | J/mol |
| :: H+ | 0 | J/mol |
| :: H2O | -27.8329 | J/mol |
| :: CO2 | -104787 | J/mol |
| :: (CO2)2 | 8461.58 | J/mol |
| :: HCO3- | -64691.8 | J/mol |
| :: CH4 | -231891 | J/mol |
| :: Ca+2 | 28.0211 | J/mol |
| :: CaCO3 | -23245.3 | J/mol |
| :: CaHCO3+ | -72502.9 | J/mol |
| :: CaOH+ | 81512 | J/mol |
| :: Cl- | -27.3876 | J/mol |
| :: H2 | 20952 | J/mol |
| :: H4SiO4 | -76.1131 | J/mol |
| :: H2SiO4-2 | 138760 | J/mol |
| :: H3SiO4- | 59909.9 | J/mol |
| :: Na+ | 0.434858 | J/mol |
| :: NaCO3- | -12467.2 | J/mol |
| :: NaHCO3 | -62603.3 | J/mol |
| :: OH- | 82986.9 | J/mol |
| :: NaOH | 146768 | J/mol |
| :: O2 | 482766 | J/mol |
| :: CH4(g) | -250961 | J/mol |
| :: CO2(g) | -116161 | J/mol |
| :: H2(g) | 934.745 | J/mol |
| :: H2O(g) | 4493.44 | J/mol |
| :: O2(g) | 463224 | J/mol |
| :: Aragonite | -55059.8 | J/mol |
| :: Calcite | -55833.3 | J/mol |
| :: Chalcedony | -20352.8 | J/mol |
| :: Halite | 10146.5 | J/mol |
| :: Quartz | -22466.9 | J/mol |
| :: SiO2(a) | -15672.2 | J/mol |
| Standard Heat Capacity (constant P): | | |
| :: CO3-2 | 0 | J/(mol*K) |
| :: H+ | 0 | J/(mol*K) |
| :: H2O | 0 | J/(mol*K) |
| :: CO2 | 0 | J/(mol*K) |
| :: (CO2)2 | 0 | J/(mol*K) |
| :: HCO3- | 0 | J/(mol*K) |
| :: CH4 | 0 | J/(mol*K) |
| :: Ca+2 | 0 | J/(mol*K) |
| :: CaCO3 | 0 | J/(mol*K) |
| :: CaHCO3+ | 0 | J/(mol*K) |
| :: CaOH+ | 0 | J/(mol*K) |
| :: Cl- | 0 | J/(mol*K) |
| :: H2 | 0 | J/(mol*K) |
| :: H4SiO4 | 0 | J/(mol*K) |
| :: H2SiO4-2 | 0 | J/(mol*K) |
| :: H3SiO4- | 0 | J/(mol*K) |
| :: Na+ | 0 | J/(mol*K) |
| :: NaCO3- | 0 | J/(mol*K) |
| :: NaHCO3 | 0 | J/(mol*K) |
| :: OH- | 0 | J/(mol*K) |
| :: NaOH | 0 | J/(mol*K) |
| :: O2 | 0 | J/(mol*K) |
| :: CH4(g) | 0 | J/(mol*K) |
| :: CO2(g) | 0 | J/(mol*K) |
| :: H2(g) | 0 | J/(mol*K) |
| :: H2O(g) | 0 | J/(mol*K) |
| :: O2(g) | 0 | J/(mol*K) |
| :: Aragonite | 0 | J/(mol*K) |
| :: Calcite | 0 | J/(mol*K) |
| :: Chalcedony | 0 | J/(mol*K) |
| :: Halite | 0 | J/(mol*K) |
| :: Quartz | 0 | J/(mol*K) |
| :: SiO2(a) | 0 | J/(mol*K) |
| Standard Heat Capacity (constant V): | | |
| :: CO3-2 | 0 | J/(mol*K) |
| :: H+ | 0 | J/(mol*K) |
| :: H2O | 0 | J/(mol*K) |
| :: CO2 | 0 | J/(mol*K) |
| :: (CO2)2 | 0 | J/(mol*K) |
| :: HCO3- | 0 | J/(mol*K) |
| :: CH4 | 0 | J/(mol*K) |
| :: Ca+2 | 0 | J/(mol*K) |
| :: CaCO3 | 0 | J/(mol*K) |
| :: CaHCO3+ | 0 | J/(mol*K) |
| :: CaOH+ | 0 | J/(mol*K) |
| :: Cl- | 0 | J/(mol*K) |
| :: H2 | 0 | J/(mol*K) |
| :: H4SiO4 | 0 | J/(mol*K) |
| :: H2SiO4-2 | 0 | J/(mol*K) |
| :: H3SiO4- | 0 | J/(mol*K) |
| :: Na+ | 0 | J/(mol*K) |
| :: NaCO3- | 0 | J/(mol*K) |
| :: NaHCO3 | 0 | J/(mol*K) |
| :: OH- | 0 | J/(mol*K) |
| :: NaOH | 0 | J/(mol*K) |
| :: O2 | 0 | J/(mol*K) |
| :: CH4(g) | 0 | J/(mol*K) |
| :: CO2(g) | 0 | J/(mol*K) |
| :: H2(g) | 0 | J/(mol*K) |
| :: H2O(g) | 0 | J/(mol*K) |
| :: O2(g) | 0 | J/(mol*K) |
| :: Aragonite | 0 | J/(mol*K) |
| :: Calcite | 0 | J/(mol*K) |
| :: Chalcedony | 0 | J/(mol*K) |
| :: Halite | 0 | J/(mol*K) |
| :: Quartz | 0 | J/(mol*K) |
| :: SiO2(a) | 0 | J/(mol*K) |
+----------------------------------------+--------------+-----------+
The results displayed above should now be a little more interesting.
Now consider a scenario where your ChemicalState object state has changed, for example 1 mol of NaCl has been added to it and the temperature has increased by 10 °C. The chemical properties of the system must then be updated as shown below:
state.temperature(70.0, "celsius")
state.add("Na+", 1.0, "mol")
state.add("Cl-", 1.0, "mol")
props.update(state)
print(props)
+----------------------------------------+--------------+-----------+
| Property | Value | Unit |
+----------------------------------------+--------------+-----------+
| Temperature | 343.15 | K |
| Pressure | 1.51988e+06 | Pa |
| Volume | 0.00195689 | m3 |
| Gibbs Energy | -82231 | J |
| Enthalpy | 8403.56 | J |
| Entropy | 264.125 | J/K |
| Internal Energy | 5429.33 | J |
| Helmholtz Energy | -85205.2 | J |
| Charge | -3.33463e-16 | mol |
| Element Amount: | | |
| :: H | 111.012 | mol |
| :: C | 0.709991 | mol |
| :: O | 56.9695 | mol |
| :: Na | 2 | mol |
| :: Si | 0.0166433 | mol |
| :: Cl | 2 | mol |
| :: Ca | 0.0099909 | mol |
| Species Amount: | | |
| :: CO3-2 | 6.44574e-07 | mol |
| :: H+ | 1.50459e-05 | mol |
| :: H2O | 55.4883 | mol |
| :: CO2 | 0.194174 | mol |
| :: (CO2)2 | 1e-16 | mol |
| :: HCO3- | 0.0164359 | mol |
| :: CH4 | 1e-16 | mol |
| :: Ca+2 | 0.00943427 | mol |
| :: CaCO3 | 3.97024e-07 | mol |
| :: CaHCO3+ | 0.00055623 | mol |
| :: CaOH+ | 4.60427e-11 | mol |
| :: Cl- | 2 | mol |
| :: H2 | 1e-16 | mol |
| :: H4SiO4 | 0.000281428 | mol |
| :: H2SiO4-2 | 1.10506e-14 | mol |
| :: H3SiO4- | 2.05598e-08 | mol |
| :: Na+ | 1.997 | mol |
| :: NaCO3- | 7.55894e-06 | mol |
| :: NaHCO3 | 0.00298745 | mol |
| :: OH- | 1.32994e-08 | mol |
| :: NaOH | 1e-16 | mol |
| :: O2 | 1e-16 | mol |
| :: CH4(g) | 1e-16 | mol |
| :: CO2(g) | 0.495829 | mol |
| :: H2(g) | 1e-16 | mol |
| :: H2O(g) | 0.00734896 | mol |
| :: O2(g) | 1e-16 | mol |
| :: Aragonite | 1e-16 | mol |
| :: Calcite | 1e-16 | mol |
| :: Chalcedony | 1.30988e-16 | mol |
| :: Halite | 1e-16 | mol |
| :: Quartz | 0.0163618 | mol |
| :: SiO2(a) | 1e-16 | mol |
| Mole Fraction: | | |
| :: CO3-2 | 1.07952e-08 | mol/mol |
| :: H+ | 2.51986e-07 | mol/mol |
| :: H2O | 0.929309 | mol/mol |
| :: CO2 | 0.00325199 | mol/mol |
| :: (CO2)2 | 1.67478e-18 | mol/mol |
| :: HCO3- | 0.000275266 | mol/mol |
| :: CH4 | 1.67478e-18 | mol/mol |
| :: Ca+2 | 0.000158004 | mol/mol |
| :: CaCO3 | 6.6493e-09 | mol/mol |
| :: CaHCO3+ | 9.31565e-06 | mol/mol |
| :: CaOH+ | 7.71116e-13 | mol/mol |
| :: Cl- | 0.0334957 | mol/mol |
| :: H2 | 1.67478e-18 | mol/mol |
| :: H4SiO4 | 4.71331e-06 | mol/mol |
| :: H2SiO4-2 | 1.85074e-16 | mol/mol |
| :: H3SiO4- | 3.44331e-10 | mol/mol |
| :: Na+ | 0.0334455 | mol/mol |
| :: NaCO3- | 1.26596e-07 | mol/mol |
| :: NaHCO3 | 5.00334e-05 | mol/mol |
| :: OH- | 2.22736e-10 | mol/mol |
| :: NaOH | 1.67478e-18 | mol/mol |
| :: O2 | 1.67478e-18 | mol/mol |
| :: CH4(g) | 1.98737e-16 | mol/mol |
| :: CO2(g) | 0.985395 | mol/mol |
| :: H2(g) | 1.98737e-16 | mol/mol |
| :: H2O(g) | 0.0146051 | mol/mol |
| :: O2(g) | 1.98737e-16 | mol/mol |
| :: Aragonite | 1 | mol/mol |
| :: Calcite | 1 | mol/mol |
| :: Chalcedony | 1 | mol/mol |
| :: Halite | 1 | mol/mol |
| :: Quartz | 1 | mol/mol |
| :: SiO2(a) | 1 | mol/mol |
| Activity Coefficient: | | |
| :: CO3-2 | 0.0592655 | - |
| :: H+ | 1.0041 | - |
| :: H2O | 0.996446 | - |
| :: CO2 | 1.37659 | - |
| :: (CO2)2 | 1 | - |
| :: HCO3- | 0.557782 | - |
| :: CH4 | 1 | - |
| :: Ca+2 | 0.163006 | - |
| :: CaCO3 | 1 | - |
| :: CaHCO3+ | 0.359228 | - |
| :: CaOH+ | 0.359228 | - |
| :: Cl- | 0.667645 | - |
| :: H2 | 1 | - |
| :: H4SiO4 | 1 | - |
| :: H2SiO4-2 | 0.0116342 | - |
| :: H3SiO4- | 0.359858 | - |
| :: Na+ | 0.68373 | - |
| :: NaCO3- | 0.359858 | - |
| :: NaHCO3 | 1 | - |
| :: OH- | 0.550227 | - |
| :: NaOH | 1 | - |
| :: O2 | 1 | - |
| :: CH4(g) | 0.986424 | - |
| :: CO2(g) | 0.947625 | - |
| :: H2(g) | 1.04727 | - |
| :: H2O(g) | 0.866819 | - |
| :: O2(g) | 1.0112 | - |
| :: Aragonite | 1 | - |
| :: Calcite | 1 | - |
| :: Chalcedony | 1 | - |
| :: Halite | 1 | - |
| :: Quartz | 1 | - |
| :: SiO2(a) | 1 | - |
| Activity: | | |
| :: CO3-2 | 3.82149e-08 | - |
| :: H+ | 1.51131e-05 | - |
| :: H2O | 0.926006 | - |
| :: CO2 | 0.267394 | - |
| :: (CO2)2 | 1.00036e-16 | - |
| :: HCO3- | 0.00917099 | - |
| :: CH4 | 1.00036e-16 | - |
| :: Ca+2 | 0.0015384 | - |
| :: CaCO3 | 3.97169e-07 | - |
| :: CaHCO3+ | 0.000199886 | - |
| :: CaOH+ | 1.65459e-11 | - |
| :: Cl- | 1.33577 | - |
| :: H2 | 1.00036e-16 | - |
| :: H4SiO4 | 0.00028153 | - |
| :: H2SiO4-2 | 1.28612e-16 | - |
| :: H3SiO4- | 7.40129e-09 | - |
| :: Na+ | 1.36591 | - |
| :: NaCO3- | 2.72113e-06 | - |
| :: NaHCO3 | 0.00298854 | - |
| :: OH- | 7.32034e-09 | - |
| :: NaOH | 1.00036e-16 | - |
| :: O2 | 1.00036e-16 | - |
| :: CH4(g) | 2.97955e-15 | - |
| :: CO2(g) | 14.1924 | - |
| :: H2(g) | 3.16334e-15 | - |
| :: H2O(g) | 0.192416 | - |
| :: O2(g) | 3.05438e-15 | - |
| :: Aragonite | 1 | - |
| :: Calcite | 1 | - |
| :: Chalcedony | 1 | - |
| :: Halite | 1 | - |
| :: Quartz | 1 | - |
| :: SiO2(a) | 1 | - |
| lg(Activity): | | |
| :: CO3-2 | -7.41777 | - |
| :: H+ | -4.82065 | - |
| :: H2O | -0.0333862 | - |
| :: CO2 | -0.572848 | - |
| :: (CO2)2 | -15.9998 | - |
| :: HCO3- | -2.03758 | - |
| :: CH4 | -15.9998 | - |
| :: Ca+2 | -2.81293 | - |
| :: CaCO3 | -6.40103 | - |
| :: CaHCO3+ | -3.69922 | - |
| :: CaOH+ | -10.7813 | - |
| :: Cl- | 0.125733 | - |
| :: H2 | -15.9998 | - |
| :: H4SiO4 | -3.55048 | - |
| :: H2SiO4-2 | -15.8907 | - |
| :: H3SiO4- | -8.13069 | - |
| :: Na+ | 0.135421 | - |
| :: NaCO3- | -5.56525 | - |
| :: NaHCO3 | -2.52454 | - |
| :: OH- | -8.13547 | - |
| :: NaOH | -15.9998 | - |
| :: O2 | -15.9998 | - |
| :: CH4(g) | -14.5258 | - |
| :: CO2(g) | 1.15205 | - |
| :: H2(g) | -14.4999 | - |
| :: H2O(g) | -0.71576 | - |
| :: O2(g) | -14.5151 | - |
| :: Aragonite | 0 | - |
| :: Calcite | 0 | - |
| :: Chalcedony | 0 | - |
| :: Halite | 0 | - |
| :: Quartz | 0 | - |
| :: SiO2(a) | 0 | - |
| ln(Activity): | | |
| :: CO3-2 | -17.08 | - |
| :: H+ | -11.0999 | - |
| :: H2O | -0.0768746 | - |
| :: CO2 | -1.31903 | - |
| :: (CO2)2 | -36.841 | - |
| :: HCO3- | -4.69171 | - |
| :: CH4 | -36.841 | - |
| :: Ca+2 | -6.47701 | - |
| :: CaCO3 | -14.7389 | - |
| :: CaHCO3+ | -8.51776 | - |
| :: CaOH+ | -24.8249 | - |
| :: Cl- | 0.289512 | - |
| :: H2 | -36.841 | - |
| :: H4SiO4 | -8.17527 | - |
| :: H2SiO4-2 | -36.5897 | - |
| :: H3SiO4- | -18.7216 | - |
| :: Na+ | 0.311819 | - |
| :: NaCO3- | -12.8145 | - |
| :: NaHCO3 | -5.81297 | - |
| :: OH- | -18.7326 | - |
| :: NaOH | -36.841 | - |
| :: O2 | -36.841 | - |
| :: CH4(g) | -33.447 | - |
| :: CO2(g) | 2.6527 | - |
| :: H2(g) | -33.3871 | - |
| :: H2O(g) | -1.6481 | - |
| :: O2(g) | -33.4222 | - |
| :: Aragonite | 0 | - |
| :: Calcite | 0 | - |
| :: Chalcedony | 0 | - |
| :: Halite | 0 | - |
| :: Quartz | 0 | - |
| :: SiO2(a) | 0 | - |
| Chemical Potential: | | |
| :: CO3-2 | -48731.2 | J/mol |
| :: H+ | -31669.3 | J/mol |
| :: H2O | -219.331 | J/mol |
| :: CO2 | -111654 | J/mol |
| :: (CO2)2 | -96862.6 | J/mol |
| :: HCO3- | -79875.4 | J/mol |
| :: CH4 | -336239 | J/mol |
| :: Ca+2 | -18479.6 | J/mol |
| :: CaCO3 | -66929.4 | J/mol |
| :: CaHCO3+ | -98997.7 | J/mol |
| :: CaOH+ | 13130.8 | J/mol |
| :: Cl- | 826.008 | J/mol |
| :: H2 | -83266 | J/mol |
| :: H4SiO4 | -23324.9 | J/mol |
| :: H2SiO4-2 | 36810.1 | J/mol |
| :: H3SiO4- | 7738.57 | J/mol |
| :: Na+ | 889.654 | J/mol |
| :: NaCO3- | -50520.7 | J/mol |
| :: NaHCO3 | -80834.3 | J/mol |
| :: OH- | 30556.6 | J/mol |
| :: NaOH | 44592.9 | J/mol |
| :: O2 | 375268 | J/mol |
| :: CH4(g) | -346374 | J/mol |
| :: CO2(g) | -112503 | J/mol |
| :: H2(g) | -94054.4 | J/mol |
| :: H2O(g) | -1345.26 | J/mol |
| :: O2(g) | 364682 | J/mol |
| :: Aragonite | -57410.4 | J/mol |
| :: Calcite | -58166 | J/mol |
| :: Chalcedony | -20334.1 | J/mol |
| :: Halite | 10534.4 | J/mol |
| :: Quartz | -22353.1 | J/mol |
| :: SiO2(a) | -15721.2 | J/mol |
| Standard Volume: | | |
| :: CO3-2 | -7.503e-06 | m3/mol |
| :: H+ | 0 | m3/mol |
| :: H2O | 1.84141e-05 | m3/mol |
| :: CO2 | 3.67438e-05 | m3/mol |
| :: (CO2)2 | 7.34875e-05 | m3/mol |
| :: HCO3- | 2.56842e-05 | m3/mol |
| :: CH4 | 3.8721e-05 | m3/mol |
| :: Ca+2 | -1.86934e-05 | m3/mol |
| :: CaCO3 | -1.44028e-05 | m3/mol |
| :: CaHCO3+ | 1.04904e-05 | m3/mol |
| :: CaOH+ | 0 | m3/mol |
| :: Cl- | 1.77214e-05 | m3/mol |
| :: H2 | 2.85712e-05 | m3/mol |
| :: H4SiO4 | 4.97054e-05 | m3/mol |
| :: H2SiO4-2 | 0 | m3/mol |
| :: H3SiO4- | 2.76862e-05 | m3/mol |
| :: Na+ | -9.40319e-08 | m3/mol |
| :: NaCO3- | -3.84586e-07 | m3/mol |
| :: NaHCO3 | 1.80331e-06 | m3/mol |
| :: OH- | -4.33505e-06 | m3/mol |
| :: NaOH | 0 | m3/mol |
| :: O2 | 3.2753e-05 | m3/mol |
| :: CH4(g) | 0 | m3/mol |
| :: CO2(g) | 0 | m3/mol |
| :: H2(g) | 0 | m3/mol |
| :: H2O(g) | 0 | m3/mol |
| :: O2(g) | 0 | m3/mol |
| :: Aragonite | 3.404e-05 | m3/mol |
| :: Calcite | 3.69e-05 | m3/mol |
| :: Chalcedony | 2.31e-05 | m3/mol |
| :: Halite | 2.71e-05 | m3/mol |
| :: Quartz | 2.267e-05 | m3/mol |
| :: SiO2(a) | 0 | m3/mol |
| Standard Gibbs Energy (formation): | | |
| :: CO3-2 | 0 | J/mol |
| :: H+ | 0 | J/mol |
| :: H2O | 0 | J/mol |
| :: CO2 | -107891 | J/mol |
| :: (CO2)2 | 8248.71 | J/mol |
| :: HCO3- | -66489.5 | J/mol |
| :: CH4 | -231127 | J/mol |
| :: Ca+2 | 0 | J/mol |
| :: CaCO3 | -24877.7 | J/mol |
| :: CaHCO3+ | -74695.7 | J/mol |
| :: CaOH+ | 83958.9 | J/mol |
| :: Cl- | 0 | J/mol |
| :: H2 | 21845.3 | J/mol |
| :: H4SiO4 | 0 | J/mol |
| :: H2SiO4-2 | 141205 | J/mol |
| :: H3SiO4- | 61153.3 | J/mol |
| :: Na+ | 0 | J/mol |
| :: NaCO3- | -13959.7 | J/mol |
| :: NaHCO3 | -64249.3 | J/mol |
| :: OH- | 84002.8 | J/mol |
| :: NaOH | 149704 | J/mol |
| :: O2 | 480380 | J/mol |
| :: CH4(g) | -250946 | J/mol |
| :: CO2(g) | -120071 | J/mol |
| :: H2(g) | 1202.72 | J/mol |
| :: H2O(g) | 3356.93 | J/mol |
| :: O2(g) | 460039 | J/mol |
| :: Aragonite | -57410.4 | J/mol |
| :: Calcite | -58166 | J/mol |
| :: Chalcedony | -20334.1 | J/mol |
| :: Halite | 10534.4 | J/mol |
| :: Quartz | -22353.1 | J/mol |
| :: SiO2(a) | -15721.2 | J/mol |
| Standard Enthalpy (formation): | | |
| :: CO3-2 | 0 | J/mol |
| :: H+ | 0 | J/mol |
| :: H2O | 0 | J/mol |
| :: CO2 | 3558.23 | J/mol |
| :: (CO2)2 | 18832.9 | J/mol |
| :: HCO3- | -1952.67 | J/mol |
| :: CH4 | -255243 | J/mol |
| :: Ca+2 | 0 | J/mol |
| :: CaCO3 | 31187.7 | J/mol |
| :: CaHCO3+ | 3075.75 | J/mol |
| :: CaOH+ | 0.396319 | J/mol |
| :: Cl- | 0 | J/mol |
| :: H2 | -7319.13 | J/mol |
| :: H4SiO4 | 0 | J/mol |
| :: H2SiO4-2 | 55242.9 | J/mol |
| :: H3SiO4- | 19284.1 | J/mol |
| :: Na+ | 0 | J/mol |
| :: NaCO3- | 37289.7 | J/mol |
| :: NaHCO3 | -6170.41 | J/mol |
| :: OH- | 47972 | J/mol |
| :: NaOH | 47978.3 | J/mol |
| :: O2 | 563956 | J/mol |
| :: CH4(g) | -252584 | J/mol |
| :: CO2(g) | 16384.8 | J/mol |
| :: H2(g) | -8573.07 | J/mol |
| :: H2O(g) | 42174.7 | J/mol |
| :: O2(g) | 568451 | J/mol |
| :: Aragonite | 27222.1 | J/mol |
| :: Calcite | 26001.4 | J/mol |
| :: Chalcedony | -19742.9 | J/mol |
| :: Halite | -1356.56 | J/mol |
| :: Quartz | -25046.6 | J/mol |
| :: SiO2(a) | -14013.1 | J/mol |
| Standard Entropy (formation): | | |
| :: CO3-2 | 0 | J/(mol*K) |
| :: H+ | 0 | J/(mol*K) |
| :: H2O | 0 | J/(mol*K) |
| :: CO2 | 324.783 | J/(mol*K) |
| :: (CO2)2 | 30.8443 | J/(mol*K) |
| :: HCO3- | 188.072 | J/(mol*K) |
| :: CH4 | -70.2785 | J/(mol*K) |
| :: Ca+2 | 0 | J/(mol*K) |
| :: CaCO3 | 163.385 | J/(mol*K) |
| :: CaHCO3+ | 226.64 | J/(mol*K) |
| :: CaOH+ | -244.67 | J/(mol*K) |
| :: Cl- | 0 | J/(mol*K) |
| :: H2 | -84.9904 | J/(mol*K) |
| :: H4SiO4 | 0 | J/(mol*K) |
| :: H2SiO4-2 | -250.507 | J/(mol*K) |
| :: H3SiO4- | -122.014 | J/(mol*K) |
| :: Na+ | 0 | J/(mol*K) |
| :: NaCO3- | 149.35 | J/(mol*K) |
| :: NaHCO3 | 169.252 | J/(mol*K) |
| :: OH- | -105 | J/(mol*K) |
| :: NaOH | -296.447 | J/(mol*K) |
| :: O2 | 243.555 | J/(mol*K) |
| :: CH4(g) | -4.77434 | J/(mol*K) |
| :: CO2(g) | 397.657 | J/(mol*K) |
| :: H2(g) | -28.4884 | J/(mol*K) |
| :: H2O(g) | 113.122 | J/(mol*K) |
| :: O2(g) | 315.93 | J/(mol*K) |
| :: Aragonite | 246.634 | J/(mol*K) |
| :: Calcite | 245.279 | J/(mol*K) |
| :: Chalcedony | 1.72303 | J/(mol*K) |
| :: Halite | -34.6523 | J/(mol*K) |
| :: Quartz | -7.84935 | J/(mol*K) |
| :: SiO2(a) | 4.97764 | J/(mol*K) |
| Standard Internal Energy (formation): | | |
| :: CO3-2 | 11.4036 | J/mol |
| :: H+ | 0 | J/mol |
| :: H2O | -27.9871 | J/mol |
| :: CO2 | 3502.38 | J/mol |
| :: (CO2)2 | 18721.2 | J/mol |
| :: HCO3- | -1991.71 | J/mol |
| :: CH4 | -255302 | J/mol |
| :: Ca+2 | 28.4117 | J/mol |
| :: CaCO3 | 31209.6 | J/mol |
| :: CaHCO3+ | 3059.8 | J/mol |
| :: CaOH+ | 0.396319 | J/mol |
| :: Cl- | -26.9344 | J/mol |
| :: H2 | -7362.55 | J/mol |
| :: H4SiO4 | -75.546 | J/mol |
| :: H2SiO4-2 | 55242.9 | J/mol |
| :: H3SiO4- | 19242 | J/mol |
| :: Na+ | 0.142917 | J/mol |
| :: NaCO3- | 37290.3 | J/mol |
| :: NaHCO3 | -6173.16 | J/mol |
| :: OH- | 47978.6 | J/mol |
| :: NaOH | 47978.3 | J/mol |
| :: O2 | 563906 | J/mol |
| :: CH4(g) | -252584 | J/mol |
| :: CO2(g) | 16384.8 | J/mol |
| :: H2(g) | -8573.07 | J/mol |
| :: H2O(g) | 42174.7 | J/mol |
| :: O2(g) | 568451 | J/mol |
| :: Aragonite | 27170.4 | J/mol |
| :: Calcite | 25945.4 | J/mol |
| :: Chalcedony | -19778 | J/mol |
| :: Halite | -1397.75 | J/mol |
| :: Quartz | -25081.1 | J/mol |
| :: SiO2(a) | -14013.1 | J/mol |
| Standard Helmholtz Energy (formation): | | |
| :: CO3-2 | 11.4036 | J/mol |
| :: H+ | 0 | J/mol |
| :: H2O | -27.9871 | J/mol |
| :: CO2 | -107947 | J/mol |
| :: (CO2)2 | 8137.01 | J/mol |
| :: HCO3- | -66528.5 | J/mol |
| :: CH4 | -231186 | J/mol |
| :: Ca+2 | 28.4117 | J/mol |
| :: CaCO3 | -24855.8 | J/mol |
| :: CaHCO3+ | -74711.6 | J/mol |
| :: CaOH+ | 83958.9 | J/mol |
| :: Cl- | -26.9344 | J/mol |
| :: H2 | 21801.9 | J/mol |
| :: H4SiO4 | -75.546 | J/mol |
| :: H2SiO4-2 | 141205 | J/mol |
| :: H3SiO4- | 61111.3 | J/mol |
| :: Na+ | 0.142917 | J/mol |
| :: NaCO3- | -13959.1 | J/mol |
| :: NaHCO3 | -64252.1 | J/mol |
| :: OH- | 84009.4 | J/mol |
| :: NaOH | 149704 | J/mol |
| :: O2 | 480330 | J/mol |
| :: CH4(g) | -250946 | J/mol |
| :: CO2(g) | -120071 | J/mol |
| :: H2(g) | 1202.72 | J/mol |
| :: H2O(g) | 3356.93 | J/mol |
| :: O2(g) | 460039 | J/mol |
| :: Aragonite | -57462.2 | J/mol |
| :: Calcite | -58222.1 | J/mol |
| :: Chalcedony | -20369.3 | J/mol |
| :: Halite | 10493.2 | J/mol |
| :: Quartz | -22387.5 | J/mol |
| :: SiO2(a) | -15721.2 | J/mol |
| Standard Heat Capacity (constant P): | | |
| :: CO3-2 | 0 | J/(mol*K) |
| :: H+ | 0 | J/(mol*K) |
| :: H2O | 0 | J/(mol*K) |
| :: CO2 | 0 | J/(mol*K) |
| :: (CO2)2 | 0 | J/(mol*K) |
| :: HCO3- | 0 | J/(mol*K) |
| :: CH4 | 0 | J/(mol*K) |
| :: Ca+2 | 0 | J/(mol*K) |
| :: CaCO3 | 0 | J/(mol*K) |
| :: CaHCO3+ | 0 | J/(mol*K) |
| :: CaOH+ | 0 | J/(mol*K) |
| :: Cl- | 0 | J/(mol*K) |
| :: H2 | 0 | J/(mol*K) |
| :: H4SiO4 | 0 | J/(mol*K) |
| :: H2SiO4-2 | 0 | J/(mol*K) |
| :: H3SiO4- | 0 | J/(mol*K) |
| :: Na+ | 0 | J/(mol*K) |
| :: NaCO3- | 0 | J/(mol*K) |
| :: NaHCO3 | 0 | J/(mol*K) |
| :: OH- | 0 | J/(mol*K) |
| :: NaOH | 0 | J/(mol*K) |
| :: O2 | 0 | J/(mol*K) |
| :: CH4(g) | 0 | J/(mol*K) |
| :: CO2(g) | 0 | J/(mol*K) |
| :: H2(g) | 0 | J/(mol*K) |
| :: H2O(g) | 0 | J/(mol*K) |
| :: O2(g) | 0 | J/(mol*K) |
| :: Aragonite | 0 | J/(mol*K) |
| :: Calcite | 0 | J/(mol*K) |
| :: Chalcedony | 0 | J/(mol*K) |
| :: Halite | 0 | J/(mol*K) |
| :: Quartz | 0 | J/(mol*K) |
| :: SiO2(a) | 0 | J/(mol*K) |
| Standard Heat Capacity (constant V): | | |
| :: CO3-2 | 0 | J/(mol*K) |
| :: H+ | 0 | J/(mol*K) |
| :: H2O | 0 | J/(mol*K) |
| :: CO2 | 0 | J/(mol*K) |
| :: (CO2)2 | 0 | J/(mol*K) |
| :: HCO3- | 0 | J/(mol*K) |
| :: CH4 | 0 | J/(mol*K) |
| :: Ca+2 | 0 | J/(mol*K) |
| :: CaCO3 | 0 | J/(mol*K) |
| :: CaHCO3+ | 0 | J/(mol*K) |
| :: CaOH+ | 0 | J/(mol*K) |
| :: Cl- | 0 | J/(mol*K) |
| :: H2 | 0 | J/(mol*K) |
| :: H4SiO4 | 0 | J/(mol*K) |
| :: H2SiO4-2 | 0 | J/(mol*K) |
| :: H3SiO4- | 0 | J/(mol*K) |
| :: Na+ | 0 | J/(mol*K) |
| :: NaCO3- | 0 | J/(mol*K) |
| :: NaHCO3 | 0 | J/(mol*K) |
| :: OH- | 0 | J/(mol*K) |
| :: NaOH | 0 | J/(mol*K) |
| :: O2 | 0 | J/(mol*K) |
| :: CH4(g) | 0 | J/(mol*K) |
| :: CO2(g) | 0 | J/(mol*K) |
| :: H2(g) | 0 | J/(mol*K) |
| :: H2O(g) | 0 | J/(mol*K) |
| :: O2(g) | 0 | J/(mol*K) |
| :: Aragonite | 0 | J/(mol*K) |
| :: Calcite | 0 | J/(mol*K) |
| :: Chalcedony | 0 | J/(mol*K) |
| :: Halite | 0 | J/(mol*K) |
| :: Quartz | 0 | J/(mol*K) |
| :: SiO2(a) | 0 | J/(mol*K) |
+----------------------------------------+--------------+-----------+
The printed table above shows many different properties. Let’s now use some methods from class ChemicalProps to retrieve some specific properties for the system, its phases, and its species:
print("SYSTEM'S TEMPERATURE :", props.temperature() , "K" )
print("SYSTEM'S PRESSURE :", props.pressure() , "Pa" )
print("SYSTEM'S VOLUME :", props.volume() , "m3" )
print("AQUEOUS PHASE'S DENSITY :", props.phaseProps("AqueousPhase").density() , "kg/m3" )
print("AQUEOUS PHASE'S MASS :", props.phaseProps("AqueousPhase").mass() , "kg" )
print("AQUEOUS PHASE'S VOLUME :", props.phaseProps("AqueousPhase").volume() , "m3" )
print("AQUEOUS PHASE'S ENTHALPY :", props.phaseProps("AqueousPhase").enthalpy() , "J/mol" )
print("GASEOUS PHASE'S DENSITY :", props.phaseProps("GaseousPhase").density() , "kg/m3" )
print("GASEOUS PHASE'S MASS :", props.phaseProps("GaseousPhase").mass() , "kg" )
print("GASEOUS PHASE'S VOLUME :", props.phaseProps("GaseousPhase").volume() , "m3" )
print("GASEOUS PHASE'S ENTHALPY :", props.phaseProps("GaseousPhase").enthalpy() , "J/mol" )
print("ACTIVITY H+ :", props.speciesActivity("H+") )
print("ACTIVITY H+ (LOG10) :", props.speciesActivityLg("H+") )
print("ACTIVITY COEFF. CO2 :", props.speciesActivityCoefficient("CO2") )
print("ACTIVITY COEFF. HCO3- :", props.speciesActivityCoefficient("HCO3-") )
print("FUGACITY COEFF. CO2(g) :", props.speciesActivityCoefficient("CO2(g)") )
print("FUGACITY COEFF. H2O(g) :", props.speciesActivityCoefficient("H2O(g)") )
print("FUGACITY COEFF. O2(g) :", props.speciesActivityCoefficient("O2(g)") )
SYSTEM'S TEMPERATURE : 343.15 K
SYSTEM'S PRESSURE : 1.51988e+06 Pa
SYSTEM'S VOLUME : 0.00195689 m3
AQUEOUS PHASE'S DENSITY : 1058.56 kg/m3
AQUEOUS PHASE'S MASS : 1.12676 kg
AQUEOUS PHASE'S VOLUME : 0.00106443 m3
AQUEOUS PHASE'S ENTHALPY : 642.393 J/mol
GASEOUS PHASE'S DENSITY : 24.6099 kg/m3
GASEOUS PHASE'S MASS : 0.0219544 kg
GASEOUS PHASE'S VOLUME : 0.000892096 m3
GASEOUS PHASE'S ENTHALPY : 8170.97 J/mol
ACTIVITY H+ : 1.51131e-05
ACTIVITY H+ (LOG10) : -4.82065
ACTIVITY COEFF. CO2 : 1.37659
ACTIVITY COEFF. HCO3- : 0.557782
FUGACITY COEFF. CO2(g) : 0.947625
FUGACITY COEFF. H2O(g) : 0.866819
FUGACITY COEFF. O2(g) : 1.0112
Tip
Access the link ChemicalProps to find out all methods available in class ChemicalProps to get the exact data you need!