{ "cells": [ { "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ "# Computing chemical properties\n", "\n", "
Written by Allan Leal (ETH Zurich) on Jan 4th, 2022
\n", "\n", "```{attention}\n", "Always make sure you are using the [latest version of Reaktoro](https://anaconda.org/conda-forge/reaktoro). Otherwise, some new features documented on this website will not work on your machine and you may receive unintuitive errors. Follow these [update instructions](updating_reaktoro_via_conda) to get the latest version of Reaktoro!\n", "```\n", "\n", "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}}.\n", "\n", "Let's start with a simple chemical system containing a single aqueous phase:" ] }, { "cell_type": "code", "execution_count": 1, "metadata": {}, "outputs": [], "source": [ "from reaktoro import *\n", "\n", "db = PhreeqcDatabase(\"phreeqc.dat\")\n", "\n", "solution = AqueousPhase(speciate(\"H O Na Cl C\"))\n", "\n", "system = ChemicalSystem(db, solution)" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "Let's create a chemical state for this system representing a 1 molal NaCl solution with 0.7 molal dissolved CO{{_2}}:" ] }, { "cell_type": "code", "execution_count": 2, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "+-----------------+-------------+------+\n", "| Property | Value | Unit |\n", "+-----------------+-------------+------+\n", "| Temperature | 333.1500 | K |\n", "| Pressure | 15.1988 | bar |\n", "| Charge: | -1.3146e-16 | mol |\n", "| Element Amount: | | |\n", "| :: H | 1.1101e+02 | mol |\n", "| :: C | 7.0000e-01 | mol |\n", "| :: O | 5.6906e+01 | mol |\n", "| :: Na | 1.0000e+00 | mol |\n", "| :: Cl | 1.0000e+00 | mol |\n", "| Species Amount: | | |\n", "| :: CO3-2 | 4.9431e-11 | mol |\n", "| :: H+ | 6.9406e-04 | mol |\n", "| :: H2O | 5.5506e+01 | mol |\n", "| :: CO2 | 6.5830e-01 | mol |\n", "| :: (CO2)2 | 2.0503e-02 | mol |\n", "| :: HCO3- | 4.7002e-04 | mol |\n", "| :: CH4 | 1.0000e-16 | mol |\n", "| :: Cl- | 1.0000e+00 | mol |\n", "| :: H2 | 1.0000e-16 | mol |\n", "| :: Na+ | 9.9978e-01 | mol |\n", "| :: NaCO3- | 4.4528e-09 | mol |\n", "| :: NaHCO3 | 2.2403e-04 | mol |\n", "| :: OH- | 1.3405e-10 | mol |\n", "| :: NaOH | 1.0000e-16 | mol |\n", "| :: O2 | 1.0000e-16 | mol |\n", "+-----------------+-------------+------+\n" ] } ], "source": [ "state = ChemicalState(system)\n", "state.temperature(60.0, \"celsius\")\n", "state.pressure(15.0, \"atm\")\n", "state.set(\"H2O\", 1.0, \"kg\")\n", "state.set(\"Na+\", 1.0, \"mol\")\n", "state.set(\"Cl-\", 1.0, \"mol\")\n", "state.set(\"CO2\", 0.7, \"mol\")\n", "\n", "equilibrate(state)\n", "\n", "print(state)" ] }, { "cell_type": "markdown", "metadata": { "tags": [ "scroll-output" ] }, "source": [ "```{note}\n", "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.).\n", "```\n", "\n", "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.\n", "\n", "Computing chemical properties of {{ChemicalSystem}} objects is a task for class {{ChemicalProps}}:" ] }, { "cell_type": "code", "execution_count": 3, "metadata": { "tags": [ "scroll-output" ] }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "+----------------------------------------+--------------+-----------+\n", "| Property | Value | Unit |\n", "+----------------------------------------+--------------+-----------+\n", "| Temperature | 333.1500 | K |\n", "| Pressure | 15.1988 | bar |\n", "| Volume | 1.0595e-03 | m3 |\n", "| Gibbs Energy | -73110.8025 | J |\n", "| Enthalpy | -1197.0604 | J |\n", "| Entropy | 215.8599 | J/K |\n", "| Internal Energy | -2807.3552 | J |\n", "| Helmholtz Energy | -74721.0973 | J |\n", "| Charge | -1.3146e-16 | mol |\n", "| Element Amount: | | |\n", "| :: H | 1.1101e+02 | mol |\n", "| :: C | 7.0000e-01 | mol |\n", "| :: O | 5.6906e+01 | mol |\n", "| :: Na | 1.0000e+00 | mol |\n", "| :: Cl | 1.0000e+00 | mol |\n", "| Species Amount: | | |\n", "| :: CO3-2 | 4.9431e-11 | mol |\n", "| :: H+ | 6.9406e-04 | mol |\n", "| :: H2O | 5.5506e+01 | mol |\n", "| :: CO2 | 6.5830e-01 | mol |\n", "| :: (CO2)2 | 2.0503e-02 | mol |\n", "| :: HCO3- | 4.7002e-04 | mol |\n", "| :: CH4 | 1.0000e-16 | mol |\n", "| :: Cl- | 1.0000e+00 | mol |\n", "| :: H2 | 1.0000e-16 | mol |\n", "| :: Na+ | 9.9978e-01 | mol |\n", "| :: NaCO3- | 4.4528e-09 | mol |\n", "| :: NaHCO3 | 2.2403e-04 | mol |\n", "| :: OH- | 1.3405e-10 | mol |\n", "| :: NaOH | 1.0000e-16 | mol |\n", "| :: O2 | 1.0000e-16 | mol |\n", "| Mole Fraction: | | |\n", "| :: CO3-2 | 8.4954e-13 | mol/mol |\n", "| :: H+ | 1.1928e-05 | mol/mol |\n", "| :: H2O | 9.5394e-01 | mol/mol |\n", "| :: CO2 | 1.1314e-02 | mol/mol |\n", "| :: (CO2)2 | 3.5237e-04 | mol/mol |\n", "| :: HCO3- | 8.0780e-06 | mol/mol |\n", "| :: CH4 | 1.7186e-18 | mol/mol |\n", "| :: Cl- | 1.7186e-02 | mol/mol |\n", "| :: H2 | 1.7186e-18 | mol/mol |\n", "| :: Na+ | 1.7183e-02 | mol/mol |\n", "| :: NaCO3- | 7.6527e-11 | mol/mol |\n", "| :: NaHCO3 | 3.8502e-06 | mol/mol |\n", "| :: OH- | 2.3039e-12 | mol/mol |\n", "| :: NaOH | 1.7186e-18 | mol/mol |\n", "| :: O2 | 1.7186e-18 | mol/mol |\n", "| Activity Coefficient: | | |\n", "| :: CO3-2 | 1.0000 | - |\n", "| :: H+ | 1.0000 | - |\n", "| :: H2O | 1.0000 | - |\n", "| :: CO2 | 1.0000 | - |\n", "| :: (CO2)2 | 1.0000 | - |\n", "| :: HCO3- | 1.0000 | - |\n", "| :: CH4 | 1.0000 | - |\n", "| :: Cl- | 1.0000 | - |\n", "| :: H2 | 1.0000 | - |\n", "| :: Na+ | 1.0000 | - |\n", "| :: NaCO3- | 1.0000 | - |\n", "| :: NaHCO3 | 1.0000 | - |\n", "| :: OH- | 1.0000 | - |\n", "| :: NaOH | 1.0000 | - |\n", "| :: O2 | 1.0000 | - |\n", "| Activity: | | |\n", "| :: CO3-2 | 4.9433e-11 | - |\n", "| :: H+ | 6.9410e-04 | - |\n", "| :: H2O | 9.5286e-01 | - |\n", "| :: CO2 | 6.5834e-01 | - |\n", "| :: (CO2)2 | 2.0504e-02 | - |\n", "| :: HCO3- | 4.7005e-04 | - |\n", "| :: CH4 | 1.0001e-16 | - |\n", "| :: Cl- | 1.0001e+00 | - |\n", "| :: H2 | 1.0001e-16 | - |\n", "| :: Na+ | 9.9983e-01 | - |\n", "| :: NaCO3- | 4.4530e-09 | - |\n", "| :: NaHCO3 | 2.2404e-04 | - |\n", "| :: OH- | 1.3406e-10 | - |\n", "| :: NaOH | 1.0001e-16 | - |\n", "| :: O2 | 1.0001e-16 | - |\n", "| lg(Activity): | | |\n", "| :: CO3-2 | -10.3060 | - |\n", "| :: H+ | -3.1586 | - |\n", "| :: H2O | -0.0210 | - |\n", "| :: CO2 | -0.1816 | - |\n", "| :: (CO2)2 | -1.6882 | - |\n", "| :: HCO3- | -3.3279 | - |\n", "| :: CH4 | -16.0000 | - |\n", "| :: Cl- | 0.0000 | - |\n", "| :: H2 | -16.0000 | - |\n", "| :: Na+ | -0.0001 | - |\n", "| :: NaCO3- | -8.3513 | - |\n", "| :: NaHCO3 | -3.6497 | - |\n", "| :: OH- | -9.8727 | - |\n", "| :: NaOH | -16.0000 | - |\n", "| :: O2 | -16.0000 | - |\n", "| ln(Activity): | | |\n", "| :: CO3-2 | -23.7304 | - |\n", "| :: H+ | -7.2729 | - |\n", "| :: H2O | -0.0483 | - |\n", "| :: CO2 | -0.4180 | - |\n", "| :: (CO2)2 | -3.8871 | - |\n", "| :: HCO3- | -7.6627 | - |\n", "| :: CH4 | -36.8413 | - |\n", "| :: Cl- | 0.0001 | - |\n", "| :: H2 | -36.8413 | - |\n", "| :: Na+ | -0.0002 | - |\n", "| :: NaCO3- | -19.2297 | - |\n", "| :: NaHCO3 | -8.4037 | - |\n", "| :: OH- | -22.7327 | - |\n", "| :: NaOH | -36.8413 | - |\n", "| :: O2 | -36.8413 | - |\n", "| Chemical Potential: | | |\n", "| :: CO3-2 | -6.5732e+04 | J/mol |\n", "| :: H+ | -2.0146e+04 | J/mol |\n", "| :: H2O | -1.3374e+02 | J/mol |\n", "| :: CO2 | -1.0589e+05 | J/mol |\n", "| :: (CO2)2 | -2.1178e+05 | J/mol |\n", "| :: HCO3- | -8.5878e+04 | J/mol |\n", "| :: CH4 | -3.3388e+05 | J/mol |\n", "| :: Cl- | 1.4718e-01 | J/mol |\n", "| :: H2 | -8.1054e+04 | J/mol |\n", "| :: Na+ | -4.7345e-01 | J/mol |\n", "| :: NaCO3- | -6.5733e+04 | J/mol |\n", "| :: NaHCO3 | -8.5878e+04 | J/mol |\n", "| :: OH- | 2.0012e+04 | J/mol |\n", "| :: NaOH | 4.4719e+04 | J/mol |\n", "| :: O2 | 3.8077e+05 | J/mol |\n", "| Standard Volume: | | |\n", "| :: CO3-2 | -6.1952e-06 | m3/mol |\n", "| :: H+ | 0.0000e+00 | m3/mol |\n", "| :: H2O | 1.8313e-05 | m3/mol |\n", "| :: CO2 | 3.6172e-05 | m3/mol |\n", "| :: (CO2)2 | 7.2345e-05 | m3/mol |\n", "| :: HCO3- | 2.5755e-05 | m3/mol |\n", "| :: CH4 | 3.8026e-05 | m3/mol |\n", "| :: Cl- | 1.8020e-05 | m3/mol |\n", "| :: H2 | 2.8575e-05 | m3/mol |\n", "| :: Na+ | -2.8611e-07 | m3/mol |\n", "| :: NaCO3- | -3.3940e-08 | m3/mol |\n", "| :: NaHCO3 | 1.8033e-06 | m3/mol |\n", "| :: OH- | -4.0289e-06 | m3/mol |\n", "| :: NaOH | 0.0000e+00 | m3/mol |\n", "| :: O2 | 3.2345e-05 | m3/mol |\n", "| Standard Gibbs Energy (formation): | | |\n", "| :: CO3-2 | 0.0000 | J/mol |\n", "| :: H+ | 0.0000 | J/mol |\n", "| :: H2O | 0.0000 | J/mol |\n", "| :: CO2 | -104731.9357 | J/mol |\n", "| :: (CO2)2 | -201012.5354 | J/mol |\n", "| :: HCO3- | -64652.6517 | J/mol |\n", "| :: CH4 | -231833.2343 | J/mol |\n", "| :: Cl- | 0.0000 | J/mol |\n", "| :: H2 | 20995.4280 | J/mol |\n", "| :: Na+ | 0.0000 | J/mol |\n", "| :: NaCO3- | -12467.2650 | J/mol |\n", "| :: NaHCO3 | -62600.5418 | J/mol |\n", "| :: OH- | 82980.7446 | J/mol |\n", "| :: NaOH | 146767.6219 | J/mol |\n", "| :: O2 | 482814.9297 | J/mol |\n", "| Standard Enthalpy (formation): | | |\n", "| :: CO3-2 | 0.0000 | J/mol |\n", "| :: H+ | 0.0000 | J/mol |\n", "| :: H2O | 0.0000 | J/mol |\n", "| :: CO2 | -2293.2260 | J/mol |\n", "| :: (CO2)2 | 15454.5490 | J/mol |\n", "| :: HCO3- | -4817.6851 | J/mol |\n", "| :: CH4 | -255246.5139 | J/mol |\n", "| :: Cl- | 0.0000 | J/mol |\n", "| :: H2 | -7319.1204 | J/mol |\n", "| :: Na+ | 0.0000 | J/mol |\n", "| :: NaCO3- | 37288.5859 | J/mol |\n", "| :: NaHCO3 | -9035.2563 | J/mol |\n", "| :: OH- | 49831.0148 | J/mol |\n", "| :: NaOH | 49837.1359 | J/mol |\n", "| :: O2 | 563955.2885 | J/mol |\n", "| Standard Entropy (formation): | | |\n", "| :: CO3-2 | 0.0000 | J/(mol*K) |\n", "| :: H+ | 0.0000 | J/(mol*K) |\n", "| :: H2O | 0.0000 | J/(mol*K) |\n", "| :: CO2 | 307.4852 | J/(mol*K) |\n", "| :: (CO2)2 | 649.7586 | J/(mol*K) |\n", "| :: HCO3- | 179.6037 | J/(mol*K) |\n", "| :: CH4 | -70.2785 | J/(mol*K) |\n", "| :: Cl- | 0.0000 | J/(mol*K) |\n", "| :: H2 | -84.9904 | J/(mol*K) |\n", "| :: Na+ | 0.0000 | J/(mol*K) |\n", "| :: NaCO3- | 149.3497 | J/(mol*K) |\n", "| :: NaHCO3 | 160.7843 | J/(mol*K) |\n", "| :: OH- | -99.5039 | J/(mol*K) |\n", "| :: NaOH | -290.9515 | J/(mol*K) |\n", "| :: O2 | 243.5550 | J/(mol*K) |\n", "| Standard Internal Energy (formation): | | |\n", "| :: CO3-2 | 9.4159 | J/mol |\n", "| :: H+ | 0.0000 | J/mol |\n", "| :: H2O | -27.8329 | J/mol |\n", "| :: CO2 | -2348.2034 | J/mol |\n", "| :: (CO2)2 | 15344.5942 | J/mol |\n", "| :: HCO3- | -4856.8299 | J/mol |\n", "| :: CH4 | -255304.3088 | J/mol |\n", "| :: Cl- | -27.3876 | J/mol |\n", "| :: H2 | -7362.5514 | J/mol |\n", "| :: Na+ | 0.4349 | J/mol |\n", "| :: NaCO3- | 37288.6375 | J/mol |\n", "| :: NaHCO3 | -9037.9971 | J/mol |\n", "| :: OH- | 49837.1383 | J/mol |\n", "| :: NaOH | 49837.1359 | J/mol |\n", "| :: O2 | 563906.1280 | J/mol |\n", "| Standard Helmholtz Energy (formation): | | |\n", "| :: CO3-2 | 9.4159 | J/mol |\n", "| :: H+ | 0.0000 | J/mol |\n", "| :: H2O | -27.8329 | J/mol |\n", "| :: CO2 | -104786.9131 | J/mol |\n", "| :: (CO2)2 | -201122.4901 | J/mol |\n", "| :: HCO3- | -64691.7965 | J/mol |\n", "| :: CH4 | -231891.0293 | J/mol |\n", "| :: Cl- | -27.3876 | J/mol |\n", "| :: H2 | 20951.9971 | J/mol |\n", "| :: Na+ | 0.4349 | J/mol |\n", "| :: NaCO3- | -12467.2134 | J/mol |\n", "| :: NaHCO3 | -62603.2826 | J/mol |\n", "| :: OH- | 82986.8680 | J/mol |\n", "| :: NaOH | 146767.6219 | J/mol |\n", "| :: O2 | 482765.7692 | J/mol |\n", "| Standard Heat Capacity (constant P): | | |\n", "| :: CO3-2 | 0.0000 | J/(mol*K) |\n", "| :: H+ | 0.0000 | J/(mol*K) |\n", "| :: H2O | 0.0000 | J/(mol*K) |\n", "| :: CO2 | 589.5805 | J/(mol*K) |\n", "| :: (CO2)2 | 1047.7727 | J/(mol*K) |\n", "| :: HCO3- | 285.7657 | J/(mol*K) |\n", "| :: CH4 | 0.0000 | J/(mol*K) |\n", "| :: Cl- | 0.0000 | J/(mol*K) |\n", "| :: H2 | 0.0000 | J/(mol*K) |\n", "| :: Na+ | 0.0000 | J/(mol*K) |\n", "| :: NaCO3- | 0.0000 | J/(mol*K) |\n", "| :: NaHCO3 | 285.7657 | J/(mol*K) |\n", "| :: OH- | -184.8499 | J/(mol*K) |\n", "| :: NaOH | -184.8499 | J/(mol*K) |\n", "| :: O2 | 0.0000 | J/(mol*K) |\n", "| Standard Heat Capacity (constant V): | | |\n", "| :: CO3-2 | 0.0000 | J/(mol*K) |\n", "| :: H+ | 0.0000 | J/(mol*K) |\n", "| :: H2O | 0.0000 | J/(mol*K) |\n", "| :: CO2 | 589.5805 | J/(mol*K) |\n", "| :: (CO2)2 | 1047.7727 | J/(mol*K) |\n", "| :: HCO3- | 285.7657 | J/(mol*K) |\n", "| :: CH4 | 0.0000 | J/(mol*K) |\n", "| :: Cl- | 0.0000 | J/(mol*K) |\n", "| :: H2 | 0.0000 | J/(mol*K) |\n", "| :: Na+ | 0.0000 | J/(mol*K) |\n", "| :: NaCO3- | 0.0000 | J/(mol*K) |\n", "| :: NaHCO3 | 285.7657 | J/(mol*K) |\n", "| :: OH- | -184.8499 | J/(mol*K) |\n", "| :: NaOH | -184.8499 | J/(mol*K) |\n", "| :: O2 | 0.0000 | J/(mol*K) |\n", "+----------------------------------------+--------------+-----------+\n" ] } ], "source": [ "props = ChemicalProps(state)\n", "print(props)" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "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. \n", "\n", "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 {cite:t}`Harvie1980,Harvie1984`. Let's also consider a gaseous phase and some mineral phases. For the gaseous phase, we shall use Peng-Robinson's equation of state {cite}`Peng1976` as its activity model. \n", "\n", "We will need to reconstruct the {{ChemicalSystem}} object, as well as the {{ChemicalState}} and {{ChemicalProps}} objects:" ] }, { "cell_type": "code", "execution_count": 4, "metadata": { "tags": [ "scroll-output" ] }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "+----------------------------------------+--------------+-----------+\n", "| Property | Value | Unit |\n", "+----------------------------------------+--------------+-----------+\n", "| Temperature | 333.1500 | K |\n", "| Pressure | 15.1988 | bar |\n", "| Volume | 1.8888e-03 | m3 |\n", "| Gibbs Energy | -79530.4785 | J |\n", "| Enthalpy | 4934.7046 | J |\n", "| Entropy | 253.5350 | J/K |\n", "| Internal Energy | 2064.0204 | J |\n", "| Helmholtz Energy | -82401.1626 | J |\n", "| Charge | -2.5853e-16 | mol |\n", "| Element Amount: | | |\n", "| :: H | 1.1101e+02 | mol |\n", "| :: C | 7.0999e-01 | mol |\n", "| :: O | 5.6969e+01 | mol |\n", "| :: Na | 1.0000e+00 | mol |\n", "| :: Si | 1.6643e-02 | mol |\n", "| :: Cl | 1.0000e+00 | mol |\n", "| :: Ca | 9.9909e-03 | mol |\n", "| Species Amount: | | |\n", "| :: CO3-2 | 6.4113e-07 | mol |\n", "| :: H+ | 1.5456e-05 | mol |\n", "| :: H2O | 5.5489e+01 | mol |\n", "| :: CO2 | 1.9726e-01 | mol |\n", "| :: (CO2)2 | 2.4583e-03 | mol |\n", "| :: HCO3- | 1.6331e-02 | mol |\n", "| :: CH4 | 1.0000e-16 | mol |\n", "| :: Ca+2 | 9.2660e-03 | mol |\n", "| :: CaCO3 | 5.0257e-07 | mol |\n", "| :: CaHCO3+ | 7.2445e-04 | mol |\n", "| :: CaOH+ | 5.9927e-11 | mol |\n", "| :: Cl- | 1.0000e+00 | mol |\n", "| :: H2 | 1.0000e-16 | mol |\n", "| :: H4SiO4 | 2.5719e-04 | mol |\n", "| :: H2SiO4-2 | 1.0631e-14 | mol |\n", "| :: H3SiO4- | 2.0063e-08 | mol |\n", "| :: Na+ | 9.9707e-01 | mol |\n", "| :: NaCO3- | 7.2246e-06 | mol |\n", "| :: NaHCO3 | 2.9255e-03 | mol |\n", "| :: OH- | 1.2982e-08 | mol |\n", "| :: NaOH | 1.0000e-16 | mol |\n", "| :: O2 | 1.0000e-16 | mol |\n", "| :: CH4(g) | 1.0000e-16 | mol |\n", "| :: CO2(g) | 4.8782e-01 | mol |\n", "| :: H2(g) | 1.0000e-16 | mol |\n", "| :: H2O(g) | 6.9059e-03 | mol |\n", "| :: O2(g) | 1.0000e-16 | mol |\n", "| :: Aragonite :: CaCO3 | 1.0000e-16 | mol |\n", "| :: Calcite :: CaCO3 | 1.0000e-16 | mol |\n", "| :: Chalcedony :: SiO2 | 1.3099e-16 | mol |\n", "| :: Halite :: NaCl | 1.0000e-16 | mol |\n", "| :: Quartz :: SiO2 | 1.6386e-02 | mol |\n", "| :: SiO2(a) | 1.0000e-16 | mol |\n", "| Mole Fraction: | | |\n", "| :: CO3-2 | 1.1108e-08 | mol/mol |\n", "| :: H+ | 2.6780e-07 | mol/mol |\n", "| :: H2O | 9.6143e-01 | mol/mol |\n", "| :: CO2 | 3.4179e-03 | mol/mol |\n", "| :: (CO2)2 | 4.2594e-05 | mol/mol |\n", "| :: HCO3- | 2.8295e-04 | mol/mol |\n", "| :: CH4 | 1.7326e-18 | mol/mol |\n", "| :: Ca+2 | 1.6055e-04 | mol/mol |\n", "| :: CaCO3 | 8.7078e-09 | mol/mol |\n", "| :: CaHCO3+ | 1.2552e-05 | mol/mol |\n", "| :: CaOH+ | 1.0383e-12 | mol/mol |\n", "| :: Cl- | 1.7326e-02 | mol/mol |\n", "| :: H2 | 1.7326e-18 | mol/mol |\n", "| :: H4SiO4 | 4.4562e-06 | mol/mol |\n", "| :: H2SiO4-2 | 1.8419e-16 | mol/mol |\n", "| :: H3SiO4- | 3.4761e-10 | mol/mol |\n", "| :: Na+ | 1.7276e-02 | mol/mol |\n", "| :: NaCO3- | 1.2518e-07 | mol/mol |\n", "| :: NaHCO3 | 5.0689e-05 | mol/mol |\n", "| :: OH- | 2.2493e-10 | mol/mol |\n", "| :: NaOH | 1.7326e-18 | mol/mol |\n", "| :: O2 | 1.7326e-18 | mol/mol |\n", "| :: CH4(g) | 2.0213e-16 | mol/mol |\n", "| :: CO2(g) | 9.8604e-01 | mol/mol |\n", "| :: H2(g) | 2.0213e-16 | mol/mol |\n", "| :: H2O(g) | 1.3959e-02 | mol/mol |\n", "| :: O2(g) | 2.0213e-16 | mol/mol |\n", "| :: Aragonite :: CaCO3 | 1.0000e+00 | mol/mol |\n", "| :: Calcite :: CaCO3 | 1.0000e+00 | mol/mol |\n", "| :: Chalcedony :: SiO2 | 1.0000e+00 | mol/mol |\n", "| :: Halite :: NaCl | 1.0000e+00 | mol/mol |\n", "| :: Quartz :: SiO2 | 1.0000e+00 | mol/mol |\n", "| :: SiO2(a) | 1.0000e+00 | mol/mol |\n", "| Activity Coefficient: | | |\n", "| :: CO3-2 | 0.0843 | - |\n", "| :: H+ | 0.8028 | - |\n", "| :: H2O | 1.0008 | - |\n", "| :: CO2 | 1.1554 | - |\n", "| :: (CO2)2 | 1.0000 | - |\n", "| :: HCO3- | 0.5627 | - |\n", "| :: CH4 | 1.0000 | - |\n", "| :: Ca+2 | 0.2256 | - |\n", "| :: CaCO3 | 1.0000 | - |\n", "| :: CaHCO3+ | 0.4488 | - |\n", "| :: CaOH+ | 0.4488 | - |\n", "| :: Cl- | 0.6555 | - |\n", "| :: H2 | 1.0000 | - |\n", "| :: H4SiO4 | 1.0940 | - |\n", "| :: H2SiO4-2 | 0.0301 | - |\n", "| :: H3SiO4- | 0.4501 | - |\n", "| :: Na+ | 0.6695 | - |\n", "| :: NaCO3- | 0.4501 | - |\n", "| :: NaHCO3 | 1.0000 | - |\n", "| :: OH- | 0.5830 | - |\n", "| :: NaOH | 1.0000 | - |\n", "| :: O2 | 1.0000 | - |\n", "| :: CH4(g) | 0.9853 | - |\n", "| :: CO2(g) | 0.9424 | - |\n", "| :: H2(g) | 1.0510 | - |\n", "| :: H2O(g) | 0.8956 | - |\n", "| :: O2(g) | 1.0111 | - |\n", "| :: Aragonite :: CaCO3 | 1.0000 | - |\n", "| :: Calcite :: CaCO3 | 1.0000 | - |\n", "| :: Chalcedony :: SiO2 | 1.0000 | - |\n", "| :: Halite :: NaCl | 1.0000 | - |\n", "| :: Quartz :: SiO2 | 1.0000 | - |\n", "| :: SiO2(a) | 1.0000 | - |\n", "| Activity: | | |\n", "| :: CO3-2 | 5.4064e-08 | - |\n", "| :: H+ | 1.2412e-05 | - |\n", "| :: H2O | 9.6222e-01 | - |\n", "| :: CO2 | 2.2800e-01 | - |\n", "| :: (CO2)2 | 2.4592e-03 | - |\n", "| :: HCO3- | 9.1928e-03 | - |\n", "| :: CH4 | 1.0004e-16 | - |\n", "| :: Ca+2 | 2.0914e-03 | - |\n", "| :: CaCO3 | 5.0275e-07 | - |\n", "| :: CaHCO3+ | 3.2526e-04 | - |\n", "| :: CaOH+ | 2.6906e-11 | - |\n", "| :: Cl- | 6.5569e-01 | - |\n", "| :: H2 | 1.0004e-16 | - |\n", "| :: H4SiO4 | 2.8147e-04 | - |\n", "| :: H2SiO4-2 | 3.2058e-16 | - |\n", "| :: H3SiO4- | 9.0331e-09 | - |\n", "| :: Na+ | 6.6781e-01 | - |\n", "| :: NaCO3- | 3.2529e-06 | - |\n", "| :: NaHCO3 | 2.9265e-03 | - |\n", "| :: OH- | 7.5705e-09 | - |\n", "| :: NaOH | 1.0004e-16 | - |\n", "| :: O2 | 1.0004e-16 | - |\n", "| :: CH4(g) | 3.0271e-15 | - |\n", "| :: CO2(g) | 1.4123e+01 | - |\n", "| :: H2(g) | 3.2288e-15 | - |\n", "| :: H2O(g) | 1.9000e-01 | - |\n", "| :: O2(g) | 3.1063e-15 | - |\n", "| :: Aragonite :: CaCO3 | 1.0000e+00 | - |\n", "| :: Calcite :: CaCO3 | 1.0000e+00 | - |\n", "| :: Chalcedony :: SiO2 | 1.0000e+00 | - |\n", "| :: Halite :: NaCl | 1.0000e+00 | - |\n", "| :: Quartz :: SiO2 | 1.0000e+00 | - |\n", "| :: SiO2(a) | 1.0000e+00 | - |\n", "| lg(Activity): | | |\n", "| :: CO3-2 | -7.2671 | - |\n", "| :: H+ | -4.9062 | - |\n", "| :: H2O | -0.0167 | - |\n", "| :: CO2 | -0.6421 | - |\n", "| :: (CO2)2 | -2.6092 | - |\n", "| :: HCO3- | -2.0366 | - |\n", "| :: CH4 | -15.9998 | - |\n", "| :: Ca+2 | -2.6796 | - |\n", "| :: CaCO3 | -6.2986 | - |\n", "| :: CaHCO3+ | -3.4878 | - |\n", "| :: CaOH+ | -10.5702 | - |\n", "| :: Cl- | -0.1833 | - |\n", "| :: H2 | -15.9998 | - |\n", "| :: H4SiO4 | -3.5506 | - |\n", "| :: H2SiO4-2 | -15.4941 | - |\n", "| :: H3SiO4- | -8.0442 | - |\n", "| :: Na+ | -0.1754 | - |\n", "| :: NaCO3- | -5.4877 | - |\n", "| :: NaHCO3 | -2.5336 | - |\n", "| :: OH- | -8.1209 | - |\n", "| :: NaOH | -15.9998 | - |\n", "| :: O2 | -15.9998 | - |\n", "| :: CH4(g) | -14.5190 | - |\n", "| :: CO2(g) | 1.1499 | - |\n", "| :: H2(g) | -14.4910 | - |\n", "| :: H2O(g) | -0.7212 | - |\n", "| :: O2(g) | -14.5078 | - |\n", "| :: Aragonite :: CaCO3 | 0.0000 | - |\n", "| :: Calcite :: CaCO3 | 0.0000 | - |\n", "| :: Chalcedony :: SiO2 | 0.0000 | - |\n", "| :: Halite :: NaCl | 0.0000 | - |\n", "| :: Quartz :: SiO2 | 0.0000 | - |\n", "| :: SiO2(a) | 0.0000 | - |\n", "| ln(Activity): | | |\n", "| :: CO3-2 | -16.7331 | - |\n", "| :: H+ | -11.2969 | - |\n", "| :: H2O | -0.0385 | - |\n", "| :: CO2 | -1.4784 | - |\n", "| :: (CO2)2 | -6.0079 | - |\n", "| :: HCO3- | -4.6893 | - |\n", "| :: CH4 | -36.8410 | - |\n", "| :: Ca+2 | -6.1699 | - |\n", "| :: CaCO3 | -14.5032 | - |\n", "| :: CaHCO3+ | -8.0309 | - |\n", "| :: CaOH+ | -24.3387 | - |\n", "| :: Cl- | -0.4221 | - |\n", "| :: H2 | -36.8410 | - |\n", "| :: H4SiO4 | -8.1755 | - |\n", "| :: H2SiO4-2 | -35.6764 | - |\n", "| :: H3SiO4- | -18.5224 | - |\n", "| :: Na+ | -0.4038 | - |\n", "| :: NaCO3- | -12.6360 | - |\n", "| :: NaHCO3 | -5.8339 | - |\n", "| :: OH- | -18.6990 | - |\n", "| :: NaOH | -36.8410 | - |\n", "| :: O2 | -36.8410 | - |\n", "| :: CH4(g) | -33.4312 | - |\n", "| :: CO2(g) | 2.6478 | - |\n", "| :: H2(g) | -33.3667 | - |\n", "| :: H2O(g) | -1.6607 | - |\n", "| :: O2(g) | -33.4054 | - |\n", "| :: Aragonite :: CaCO3 | 0.0000 | - |\n", "| :: Calcite :: CaCO3 | 0.0000 | - |\n", "| :: Chalcedony :: SiO2 | 0.0000 | - |\n", "| :: Halite :: NaCl | 0.0000 | - |\n", "| :: Quartz :: SiO2 | 0.0000 | - |\n", "| :: SiO2(a) | 0.0000 | - |\n", "| Chemical Potential: | | |\n", "| :: CO3-2 | -4.6350e+04 | J/mol |\n", "| :: H+ | -3.1292e+04 | J/mol |\n", "| :: H2O | -1.0669e+02 | J/mol |\n", "| :: CO2 | -1.0883e+05 | J/mol |\n", "| :: (CO2)2 | -2.1765e+05 | J/mol |\n", "| :: HCO3- | -7.7642e+04 | J/mol |\n", "| :: CH4 | -3.3388e+05 | J/mol |\n", "| :: Ca+2 | -1.7090e+04 | J/mol |\n", "| :: CaCO3 | -6.3440e+04 | J/mol |\n", "| :: CaHCO3+ | -9.4732e+04 | J/mol |\n", "| :: CaOH+ | 1.4095e+04 | J/mol |\n", "| :: Cl- | -1.1691e+03 | J/mol |\n", "| :: H2 | -8.1053e+04 | J/mol |\n", "| :: H4SiO4 | -2.2646e+04 | J/mol |\n", "| :: H2SiO4-2 | 3.9938e+04 | J/mol |\n", "| :: H3SiO4- | 8.6461e+03 | J/mol |\n", "| :: Na+ | -1.1184e+03 | J/mol |\n", "| :: NaCO3- | -4.7468e+04 | J/mol |\n", "| :: NaHCO3 | -7.8760e+04 | J/mol |\n", "| :: OH- | 3.1185e+04 | J/mol |\n", "| :: NaOH | 4.4719e+04 | J/mol |\n", "| :: O2 | 3.8077e+05 | J/mol |\n", "| :: CH4(g) | -3.4356e+05 | J/mol |\n", "| :: CO2(g) | -1.0883e+05 | J/mol |\n", "| :: H2(g) | -9.1490e+04 | J/mol |\n", "| :: H2O(g) | -1.0669e+02 | J/mol |\n", "| :: O2(g) | 3.7069e+05 | J/mol |\n", "| :: Aragonite :: CaCO3 | -5.5008e+04 | J/mol |\n", "| :: Calcite :: CaCO3 | -5.6528e+04 | J/mol |\n", "| :: Chalcedony :: SiO2 | -2.0318e+04 | J/mol |\n", "| :: Halite :: NaCl | 1.0188e+04 | J/mol |\n", "| :: Quartz :: SiO2 | -2.2432e+04 | J/mol |\n", "| :: SiO2(a) | -1.5672e+04 | J/mol |\n", "| Standard Volume: | | |\n", "| :: CO3-2 | -6.1952e-06 | m3/mol |\n", "| :: H+ | 0.0000e+00 | m3/mol |\n", "| :: H2O | 1.8313e-05 | m3/mol |\n", "| :: CO2 | 3.6172e-05 | m3/mol |\n", "| :: (CO2)2 | 7.2345e-05 | m3/mol |\n", "| :: HCO3- | 2.5755e-05 | m3/mol |\n", "| :: CH4 | 3.8026e-05 | m3/mol |\n", "| :: Ca+2 | -1.8436e-05 | m3/mol |\n", "| :: CaCO3 | -1.4421e-05 | m3/mol |\n", "| :: CaHCO3+ | 1.0414e-05 | m3/mol |\n", "| :: CaOH+ | 0.0000e+00 | m3/mol |\n", "| :: Cl- | 1.8020e-05 | m3/mol |\n", "| :: H2 | 2.8575e-05 | m3/mol |\n", "| :: H4SiO4 | 5.0079e-05 | m3/mol |\n", "| :: H2SiO4-2 | 0.0000e+00 | m3/mol |\n", "| :: H3SiO4- | 2.7940e-05 | m3/mol |\n", "| :: Na+ | -2.8611e-07 | m3/mol |\n", "| :: NaCO3- | -3.3940e-08 | m3/mol |\n", "| :: NaHCO3 | 1.8033e-06 | m3/mol |\n", "| :: OH- | -4.0289e-06 | m3/mol |\n", "| :: NaOH | 0.0000e+00 | m3/mol |\n", "| :: O2 | 3.2345e-05 | m3/mol |\n", "| :: CH4(g) | 0.0000e+00 | m3/mol |\n", "| :: CO2(g) | 0.0000e+00 | m3/mol |\n", "| :: H2(g) | 0.0000e+00 | m3/mol |\n", "| :: H2O(g) | 0.0000e+00 | m3/mol |\n", "| :: O2(g) | 0.0000e+00 | m3/mol |\n", "| :: Aragonite :: CaCO3 | 3.4040e-05 | m3/mol |\n", "| :: Calcite :: CaCO3 | 3.6900e-05 | m3/mol |\n", "| :: Chalcedony :: SiO2 | 2.3100e-05 | m3/mol |\n", "| :: Halite :: NaCl | 2.7100e-05 | m3/mol |\n", "| :: Quartz :: SiO2 | 2.2670e-05 | m3/mol |\n", "| :: SiO2(a) | 0.0000e+00 | m3/mol |\n", "| Standard Gibbs Energy (formation): | | |\n", "| :: CO3-2 | 0.0000 | J/mol |\n", "| :: H+ | 0.0000 | J/mol |\n", "| :: H2O | 0.0000 | J/mol |\n", "| :: CO2 | -104731.9357 | J/mol |\n", "| :: (CO2)2 | -201012.5354 | J/mol |\n", "| :: HCO3- | -64652.6517 | J/mol |\n", "| :: CH4 | -231833.2343 | J/mol |\n", "| :: Ca+2 | 0.0000 | J/mol |\n", "| :: CaCO3 | -23267.2338 | J/mol |\n", "| :: CaHCO3+ | -72487.1060 | J/mol |\n", "| :: CaOH+ | 81511.9822 | J/mol |\n", "| :: Cl- | 0.0000 | J/mol |\n", "| :: H2 | 20995.4280 | J/mol |\n", "| :: H4SiO4 | 0.0000 | J/mol |\n", "| :: H2SiO4-2 | 138760.3025 | J/mol |\n", "| :: H3SiO4- | 59952.3778 | J/mol |\n", "| :: Na+ | 0.0000 | J/mol |\n", "| :: NaCO3- | -12467.2650 | J/mol |\n", "| :: NaHCO3 | -62600.5418 | J/mol |\n", "| :: OH- | 82980.7446 | J/mol |\n", "| :: NaOH | 146767.6219 | J/mol |\n", "| :: O2 | 482814.9297 | J/mol |\n", "| :: CH4(g) | -250961.1974 | J/mol |\n", "| :: CO2(g) | -116161.4781 | J/mol |\n", "| :: H2(g) | 934.7448 | J/mol |\n", "| :: H2O(g) | 4493.4446 | J/mol |\n", "| :: O2(g) | 463223.8569 | J/mol |\n", "| :: Aragonite :: CaCO3 | -55008.0255 | J/mol |\n", "| :: Calcite :: CaCO3 | -56528.1795 | J/mol |\n", "| :: Chalcedony :: SiO2 | -20317.7313 | J/mol |\n", "| :: Halite :: NaCl | 10187.6907 | J/mol |\n", "| :: Quartz :: SiO2 | -22432.4010 | J/mol |\n", "| :: SiO2(a) | -15672.2009 | J/mol |\n", "| Standard Enthalpy (formation): | | |\n", "| :: CO3-2 | 0.0000 | J/mol |\n", "| :: H+ | 0.0000 | J/mol |\n", "| :: H2O | 0.0000 | J/mol |\n", "| :: CO2 | -2293.2260 | J/mol |\n", "| :: (CO2)2 | 15454.5490 | J/mol |\n", "| :: HCO3- | -4817.6851 | J/mol |\n", "| :: CH4 | -255246.5139 | J/mol |\n", "| :: Ca+2 | 0.0000 | J/mol |\n", "| :: CaCO3 | 29562.5931 | J/mol |\n", "| :: CaHCO3+ | -499.9661 | J/mol |\n", "| :: CaOH+ | 0.1757 | J/mol |\n", "| :: Cl- | 0.0000 | J/mol |\n", "| :: H2 | -7319.1204 | J/mol |\n", "| :: H4SiO4 | 0.0000 | J/mol |\n", "| :: H2SiO4-2 | 59403.9775 | J/mol |\n", "| :: H3SiO4- | 20603.2823 | J/mol |\n", "| :: Na+ | 0.0000 | J/mol |\n", "| :: NaCO3- | 37288.5859 | J/mol |\n", "| :: NaHCO3 | -9035.2563 | J/mol |\n", "| :: OH- | 49831.0148 | J/mol |\n", "| :: NaOH | 49837.1359 | J/mol |\n", "| :: O2 | 563955.2885 | J/mol |\n", "| :: CH4(g) | -250180.8933 | J/mol |\n", "| :: CO2(g) | 11974.2599 | J/mol |\n", "| :: H2(g) | -7422.9054 | J/mol |\n", "| :: H2O(g) | 42523.0124 | J/mol |\n", "| :: O2(g) | 570144.4629 | J/mol |\n", "| :: Aragonite :: CaCO3 | 23074.4475 | J/mol |\n", "| :: Calcite :: CaCO3 | 32022.5121 | J/mol |\n", "| :: Chalcedony :: SiO2 | -19743.7044 | J/mol |\n", "| :: Halite :: NaCl | -1356.7132 | J/mol |\n", "| :: Quartz :: SiO2 | -25047.4120 | J/mol |\n", "| :: SiO2(a) | -14013.9012 | J/mol |\n", "| Standard Entropy (formation): | | |\n", "| :: CO3-2 | 0.0000 | J/(mol*K) |\n", "| :: H+ | 0.0000 | J/(mol*K) |\n", "| :: H2O | 0.0000 | J/(mol*K) |\n", "| :: CO2 | 307.4852 | J/(mol*K) |\n", "| :: (CO2)2 | 649.7586 | J/(mol*K) |\n", "| :: HCO3- | 179.6037 | J/(mol*K) |\n", "| :: CH4 | -70.2785 | J/(mol*K) |\n", "| :: Ca+2 | 0.0000 | J/(mol*K) |\n", "| :: CaCO3 | 158.5767 | J/(mol*K) |\n", "| :: CaHCO3+ | 216.0803 | J/(mol*K) |\n", "| :: CaOH+ | -244.6700 | J/(mol*K) |\n", "| :: Cl- | 0.0000 | J/(mol*K) |\n", "| :: H2 | -84.9904 | J/(mol*K) |\n", "| :: H4SiO4 | 0.0000 | J/(mol*K) |\n", "| :: H2SiO4-2 | -238.2000 | J/(mol*K) |\n", "| :: H3SiO4- | -118.1122 | J/(mol*K) |\n", "| :: Na+ | 0.0000 | J/(mol*K) |\n", "| :: NaCO3- | 149.3497 | J/(mol*K) |\n", "| :: NaHCO3 | 160.7843 | J/(mol*K) |\n", "| :: OH- | -99.5039 | J/(mol*K) |\n", "| :: NaOH | -290.9515 | J/(mol*K) |\n", "| :: O2 | 243.5550 | J/(mol*K) |\n", "| :: CH4(g) | 2.3422 | J/(mol*K) |\n", "| :: CO2(g) | 384.6188 | J/(mol*K) |\n", "| :: H2(g) | -25.0867 | J/(mol*K) |\n", "| :: H2O(g) | 114.1515 | J/(mol*K) |\n", "| :: O2(g) | 320.9383 | J/(mol*K) |\n", "| :: Aragonite :: CaCO3 | 234.3763 | J/(mol*K) |\n", "| :: Calcite :: CaCO3 | 265.7983 | J/(mol*K) |\n", "| :: Chalcedony :: SiO2 | 1.7230 | J/(mol*K) |\n", "| :: Halite :: NaCl | -34.6523 | J/(mol*K) |\n", "| :: Quartz :: SiO2 | -7.8494 | J/(mol*K) |\n", "| :: SiO2(a) | 4.9776 | J/(mol*K) |\n", "| Standard Internal Energy (formation): | | |\n", "| :: CO3-2 | 9.4159 | J/mol |\n", "| :: H+ | 0.0000 | J/mol |\n", "| :: H2O | -27.8329 | J/mol |\n", "| :: CO2 | -2348.2034 | J/mol |\n", "| :: (CO2)2 | 15344.5942 | J/mol |\n", "| :: HCO3- | -4856.8299 | J/mol |\n", "| :: CH4 | -255304.3088 | J/mol |\n", "| :: Ca+2 | 28.0211 | J/mol |\n", "| :: CaCO3 | 29584.5109 | J/mol |\n", "| :: CaHCO3+ | -515.7945 | J/mol |\n", "| :: CaOH+ | 0.1757 | J/mol |\n", "| :: Cl- | -27.3876 | J/mol |\n", "| :: H2 | -7362.5514 | J/mol |\n", "| :: H4SiO4 | -76.1131 | J/mol |\n", "| :: H2SiO4-2 | 59403.9775 | J/mol |\n", "| :: H3SiO4- | 20560.8164 | J/mol |\n", "| :: Na+ | 0.4349 | J/mol |\n", "| :: NaCO3- | 37288.6375 | J/mol |\n", "| :: NaHCO3 | -9037.9971 | J/mol |\n", "| :: OH- | 49837.1383 | J/mol |\n", "| :: NaOH | 49837.1359 | J/mol |\n", "| :: O2 | 563906.1280 | J/mol |\n", "| :: CH4(g) | -250180.8933 | J/mol |\n", "| :: CO2(g) | 11974.2599 | J/mol |\n", "| :: H2(g) | -7422.9054 | J/mol |\n", "| :: H2O(g) | 42523.0124 | J/mol |\n", "| :: O2(g) | 570144.4629 | J/mol |\n", "| :: Aragonite :: CaCO3 | 23022.7109 | J/mol |\n", "| :: Calcite :: CaCO3 | 31966.4287 | J/mol |\n", "| :: Chalcedony :: SiO2 | -19778.8136 | J/mol |\n", "| :: Halite :: NaCl | -1397.9018 | J/mol |\n", "| :: Quartz :: SiO2 | -25081.8675 | J/mol |\n", "| :: SiO2(a) | -14013.9012 | J/mol |\n", "| Standard Helmholtz Energy (formation): | | |\n", "| :: CO3-2 | 9.4159 | J/mol |\n", "| :: H+ | 0.0000 | J/mol |\n", "| :: H2O | -27.8329 | J/mol |\n", "| :: CO2 | -104786.9131 | J/mol |\n", "| :: (CO2)2 | -201122.4901 | J/mol |\n", "| :: HCO3- | -64691.7965 | J/mol |\n", "| :: CH4 | -231891.0293 | J/mol |\n", "| :: Ca+2 | 28.0211 | J/mol |\n", "| :: CaCO3 | -23245.3160 | J/mol |\n", "| :: CaHCO3+ | -72502.9344 | J/mol |\n", "| :: CaOH+ | 81511.9822 | J/mol |\n", "| :: Cl- | -27.3876 | J/mol |\n", "| :: H2 | 20951.9971 | J/mol |\n", "| :: H4SiO4 | -76.1131 | J/mol |\n", "| :: H2SiO4-2 | 138760.3025 | J/mol |\n", "| :: H3SiO4- | 59909.9119 | J/mol |\n", "| :: Na+ | 0.4349 | J/mol |\n", "| :: NaCO3- | -12467.2134 | J/mol |\n", "| :: NaHCO3 | -62603.2826 | J/mol |\n", "| :: OH- | 82986.8680 | J/mol |\n", "| :: NaOH | 146767.6219 | J/mol |\n", "| :: O2 | 482765.7692 | J/mol |\n", "| :: CH4(g) | -250961.1974 | J/mol |\n", "| :: CO2(g) | -116161.4781 | J/mol |\n", "| :: H2(g) | 934.7448 | J/mol |\n", "| :: H2O(g) | 4493.4446 | J/mol |\n", "| :: O2(g) | 463223.8569 | J/mol |\n", "| :: Aragonite :: CaCO3 | -55059.7620 | J/mol |\n", "| :: Calcite :: CaCO3 | -56584.2628 | J/mol |\n", "| :: Chalcedony :: SiO2 | -20352.8404 | J/mol |\n", "| :: Halite :: NaCl | 10146.5021 | J/mol |\n", "| :: Quartz :: SiO2 | -22466.8565 | J/mol |\n", "| :: SiO2(a) | -15672.2009 | J/mol |\n", "| Standard Heat Capacity (constant P): | | |\n", "| :: CO3-2 | 0.0000 | J/(mol*K) |\n", "| :: H+ | 0.0000 | J/(mol*K) |\n", "| :: H2O | 0.0000 | J/(mol*K) |\n", "| :: CO2 | 589.5805 | J/(mol*K) |\n", "| :: (CO2)2 | 1047.7727 | J/(mol*K) |\n", "| :: HCO3- | 285.7657 | J/(mol*K) |\n", "| :: CH4 | 0.0000 | J/(mol*K) |\n", "| :: Ca+2 | 0.0000 | J/(mol*K) |\n", "| :: CaCO3 | 219.6134 | J/(mol*K) |\n", "| :: CaHCO3+ | 296.8666 | J/(mol*K) |\n", "| :: CaOH+ | 0.0000 | J/(mol*K) |\n", "| :: Cl- | 0.0000 | J/(mol*K) |\n", "| :: H2 | 0.0000 | J/(mol*K) |\n", "| :: H4SiO4 | 0.0000 | J/(mol*K) |\n", "| :: H2SiO4-2 | -413.5061 | J/(mol*K) |\n", "| :: H3SiO4- | -133.4831 | J/(mol*K) |\n", "| :: Na+ | 0.0000 | J/(mol*K) |\n", "| :: NaCO3- | 0.0000 | J/(mol*K) |\n", "| :: NaHCO3 | 285.7657 | J/(mol*K) |\n", "| :: OH- | -184.8499 | J/(mol*K) |\n", "| :: NaOH | -184.8499 | J/(mol*K) |\n", "| :: O2 | 0.0000 | J/(mol*K) |\n", "| :: CH4(g) | -252.2302 | J/(mol*K) |\n", "| :: CO2(g) | 442.5779 | J/(mol*K) |\n", "| :: H2(g) | -115.4153 | J/(mol*K) |\n", "| :: H2O(g) | -34.3298 | J/(mol*K) |\n", "| :: O2(g) | -169.8395 | J/(mol*K) |\n", "| :: Aragonite :: CaCO3 | 399.6166 | J/(mol*K) |\n", "| :: Calcite :: CaCO3 | 593.5182 | J/(mol*K) |\n", "| :: Chalcedony :: SiO2 | 0.0000 | J/(mol*K) |\n", "| :: Halite :: NaCl | 0.0000 | J/(mol*K) |\n", "| :: Quartz :: SiO2 | 0.0000 | J/(mol*K) |\n", "| :: SiO2(a) | 0.0000 | J/(mol*K) |\n", "| Standard Heat Capacity (constant V): | | |\n", "| :: CO3-2 | 0.0000 | J/(mol*K) |\n", "| :: H+ | 0.0000 | J/(mol*K) |\n", "| :: H2O | 0.0000 | J/(mol*K) |\n", "| :: CO2 | 589.5805 | J/(mol*K) |\n", "| :: (CO2)2 | 1047.7727 | J/(mol*K) |\n", "| :: HCO3- | 285.7657 | J/(mol*K) |\n", "| :: CH4 | 0.0000 | J/(mol*K) |\n", "| :: Ca+2 | 0.0000 | J/(mol*K) |\n", "| :: CaCO3 | 219.6134 | J/(mol*K) |\n", "| :: CaHCO3+ | 296.8666 | J/(mol*K) |\n", "| :: CaOH+ | 0.0000 | J/(mol*K) |\n", "| :: Cl- | 0.0000 | J/(mol*K) |\n", "| :: H2 | 0.0000 | J/(mol*K) |\n", "| :: H4SiO4 | 0.0000 | J/(mol*K) |\n", "| :: H2SiO4-2 | -413.5061 | J/(mol*K) |\n", "| :: H3SiO4- | -133.4831 | J/(mol*K) |\n", "| :: Na+ | 0.0000 | J/(mol*K) |\n", "| :: NaCO3- | 0.0000 | J/(mol*K) |\n", "| :: NaHCO3 | 285.7657 | J/(mol*K) |\n", "| :: OH- | -184.8499 | J/(mol*K) |\n", "| :: NaOH | -184.8499 | J/(mol*K) |\n", "| :: O2 | 0.0000 | J/(mol*K) |\n", "| :: CH4(g) | -252.2302 | J/(mol*K) |\n", "| :: CO2(g) | 442.5779 | J/(mol*K) |\n", "| :: H2(g) | -115.4153 | J/(mol*K) |\n", "| :: H2O(g) | -34.3298 | J/(mol*K) |\n", "| :: O2(g) | -169.8395 | J/(mol*K) |\n", "| :: Aragonite :: CaCO3 | 399.6166 | J/(mol*K) |\n", "| :: Calcite :: CaCO3 | 593.5182 | J/(mol*K) |\n", "| :: Chalcedony :: SiO2 | 0.0000 | J/(mol*K) |\n", "| :: Halite :: NaCl | 0.0000 | J/(mol*K) |\n", "| :: Quartz :: SiO2 | 0.0000 | J/(mol*K) |\n", "| :: SiO2(a) | 0.0000 | J/(mol*K) |\n", "+----------------------------------------+--------------+-----------+\n" ] } ], "source": [ "solution = AqueousPhase(speciate(\"H O Na Cl C Ca Si\"))\n", "solution.set(ActivityModelPitzer())\n", "\n", "gases = GaseousPhase()\n", "gases.set(ActivityModelPengRobinsonPhreeqcOriginal())\n", "\n", "minerals = MineralPhases()\n", "\n", "system = ChemicalSystem(db, solution, gases, minerals)\n", "\n", "state = ChemicalState(system)\n", "state.temperature(60.0, \"celsius\")\n", "state.pressure(15.0, \"atm\")\n", "state.set(\"H2O\" , 1.0, \"kg\")\n", "state.set(\"Na+\" , 1.0, \"mol\")\n", "state.set(\"Cl-\" , 1.0, \"mol\")\n", "state.set(\"CO2\" , 0.7, \"mol\")\n", "state.set(\"Calcite\", 1.0, \"g\")\n", "state.set(\"Quartz\" , 1.0, \"g\")\n", "\n", "equilibrate(state)\n", "\n", "props = ChemicalProps(state)\n", "\n", "print(props)" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "The results displayed above should now be a little more interesting.\n", "\n", "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:" ] }, { "cell_type": "code", "execution_count": 5, "metadata": { "tags": [ "scroll-output" ] }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "+----------------------------------------+--------------+-----------+\n", "| Property | Value | Unit |\n", "+----------------------------------------+--------------+-----------+\n", "| Temperature | 343.1500 | K |\n", "| Pressure | 15.1988 | bar |\n", "| Volume | 1.9428e-03 | m3 |\n", "| Gibbs Energy | -82114.8348 | J |\n", "| Enthalpy | 8335.6371 | J |\n", "| Entropy | 263.5887 | J/K |\n", "| Internal Energy | 5382.7573 | J |\n", "| Helmholtz Energy | -85067.7146 | J |\n", "| Charge | -3.6955e-16 | mol |\n", "| Element Amount: | | |\n", "| :: H | 1.1101e+02 | mol |\n", "| :: C | 7.0999e-01 | mol |\n", "| :: O | 5.6969e+01 | mol |\n", "| :: Na | 2.0000e+00 | mol |\n", "| :: Si | 1.6643e-02 | mol |\n", "| :: Cl | 2.0000e+00 | mol |\n", "| :: Ca | 9.9909e-03 | mol |\n", "| Species Amount: | | |\n", "| :: CO3-2 | 6.4113e-07 | mol |\n", "| :: H+ | 1.5456e-05 | mol |\n", "| :: H2O | 5.5489e+01 | mol |\n", "| :: CO2 | 1.9726e-01 | mol |\n", "| :: (CO2)2 | 2.4583e-03 | mol |\n", "| :: HCO3- | 1.6331e-02 | mol |\n", "| :: CH4 | 1.0000e-16 | mol |\n", "| :: Ca+2 | 9.2660e-03 | mol |\n", "| :: CaCO3 | 5.0257e-07 | mol |\n", "| :: CaHCO3+ | 7.2445e-04 | mol |\n", "| :: CaOH+ | 5.9927e-11 | mol |\n", "| :: Cl- | 2.0000e+00 | mol |\n", "| :: H2 | 1.0000e-16 | mol |\n", "| :: H4SiO4 | 2.5719e-04 | mol |\n", "| :: H2SiO4-2 | 1.0631e-14 | mol |\n", "| :: H3SiO4- | 2.0063e-08 | mol |\n", "| :: Na+ | 1.9971e+00 | mol |\n", "| :: NaCO3- | 7.2246e-06 | mol |\n", "| :: NaHCO3 | 2.9255e-03 | mol |\n", "| :: OH- | 1.2982e-08 | mol |\n", "| :: NaOH | 1.0000e-16 | mol |\n", "| :: O2 | 1.0000e-16 | mol |\n", "| :: CH4(g) | 1.0000e-16 | mol |\n", "| :: CO2(g) | 4.8782e-01 | mol |\n", "| :: H2(g) | 1.0000e-16 | mol |\n", "| :: H2O(g) | 6.9059e-03 | mol |\n", "| :: O2(g) | 1.0000e-16 | mol |\n", "| :: Aragonite :: CaCO3 | 1.0000e-16 | mol |\n", "| :: Calcite :: CaCO3 | 1.0000e-16 | mol |\n", "| :: Chalcedony :: SiO2 | 1.3099e-16 | mol |\n", "| :: Halite :: NaCl | 1.0000e-16 | mol |\n", "| :: Quartz :: SiO2 | 1.6386e-02 | mol |\n", "| :: SiO2(a) | 1.0000e-16 | mol |\n", "| Mole Fraction: | | |\n", "| :: CO3-2 | 1.0736e-08 | mol/mol |\n", "| :: H+ | 2.5883e-07 | mol/mol |\n", "| :: H2O | 9.2923e-01 | mol/mol |\n", "| :: CO2 | 3.3034e-03 | mol/mol |\n", "| :: (CO2)2 | 4.1168e-05 | mol/mol |\n", "| :: HCO3- | 2.7347e-04 | mol/mol |\n", "| :: CH4 | 1.6746e-18 | mol/mol |\n", "| :: Ca+2 | 1.5517e-04 | mol/mol |\n", "| :: CaCO3 | 8.4162e-09 | mol/mol |\n", "| :: CaHCO3+ | 1.2132e-05 | mol/mol |\n", "| :: CaOH+ | 1.0036e-12 | mol/mol |\n", "| :: Cl- | 3.3492e-02 | mol/mol |\n", "| :: H2 | 1.6746e-18 | mol/mol |\n", "| :: H4SiO4 | 4.3070e-06 | mol/mol |\n", "| :: H2SiO4-2 | 1.7802e-16 | mol/mol |\n", "| :: H3SiO4- | 3.3597e-10 | mol/mol |\n", "| :: Na+ | 3.3443e-02 | mol/mol |\n", "| :: NaCO3- | 1.2099e-07 | mol/mol |\n", "| :: NaHCO3 | 4.8991e-05 | mol/mol |\n", "| :: OH- | 2.1739e-10 | mol/mol |\n", "| :: NaOH | 1.6746e-18 | mol/mol |\n", "| :: O2 | 1.6746e-18 | mol/mol |\n", "| :: CH4(g) | 2.0213e-16 | mol/mol |\n", "| :: CO2(g) | 9.8604e-01 | mol/mol |\n", "| :: H2(g) | 2.0213e-16 | mol/mol |\n", "| :: H2O(g) | 1.3959e-02 | mol/mol |\n", "| :: O2(g) | 2.0213e-16 | mol/mol |\n", "| :: Aragonite :: CaCO3 | 1.0000e+00 | mol/mol |\n", "| :: Calcite :: CaCO3 | 1.0000e+00 | mol/mol |\n", "| :: Chalcedony :: SiO2 | 1.0000e+00 | mol/mol |\n", "| :: Halite :: NaCl | 1.0000e+00 | mol/mol |\n", "| :: Quartz :: SiO2 | 1.0000e+00 | mol/mol |\n", "| :: SiO2(a) | 1.0000e+00 | mol/mol |\n", "| Activity Coefficient: | | |\n", "| :: CO3-2 | 0.0518 | - |\n", "| :: H+ | 1.0029 | - |\n", "| :: H2O | 0.9965 | - |\n", "| :: CO2 | 1.3524 | - |\n", "| :: (CO2)2 | 1.0000 | - |\n", "| :: HCO3- | 0.4523 | - |\n", "| :: CH4 | 1.0000 | - |\n", "| :: Ca+2 | 0.2537 | - |\n", "| :: CaCO3 | 1.0000 | - |\n", "| :: CaHCO3+ | 0.3583 | - |\n", "| :: CaOH+ | 0.3583 | - |\n", "| :: Cl- | 0.6693 | - |\n", "| :: H2 | 1.0000 | - |\n", "| :: H4SiO4 | 1.1768 | - |\n", "| :: H2SiO4-2 | 0.0107 | - |\n", "| :: H3SiO4- | 0.3590 | - |\n", "| :: Na+ | 0.6853 | - |\n", "| :: NaCO3- | 0.3590 | - |\n", "| :: NaHCO3 | 1.0000 | - |\n", "| :: OH- | 0.5488 | - |\n", "| :: NaOH | 1.0000 | - |\n", "| :: O2 | 1.0000 | - |\n", "| :: CH4(g) | 0.9869 | - |\n", "| :: CO2(g) | 0.9476 | - |\n", "| :: H2(g) | 1.0465 | - |\n", "| :: H2O(g) | 0.9036 | - |\n", "| :: O2(g) | 1.0105 | - |\n", "| :: Aragonite :: CaCO3 | 1.0000 | - |\n", "| :: Calcite :: CaCO3 | 1.0000 | - |\n", "| :: Chalcedony :: SiO2 | 1.0000 | - |\n", "| :: Halite :: NaCl | 1.0000 | - |\n", "| :: Quartz :: SiO2 | 1.0000 | - |\n", "| :: SiO2(a) | 1.0000 | - |\n", "| Activity: | | |\n", "| :: CO3-2 | 3.3234e-08 | - |\n", "| :: H+ | 1.5507e-05 | - |\n", "| :: H2O | 9.2597e-01 | - |\n", "| :: CO2 | 2.6687e-01 | - |\n", "| :: (CO2)2 | 2.4592e-03 | - |\n", "| :: HCO3- | 7.3884e-03 | - |\n", "| :: CH4 | 1.0004e-16 | - |\n", "| :: Ca+2 | 2.3518e-03 | - |\n", "| :: CaCO3 | 5.0275e-07 | - |\n", "| :: CaHCO3+ | 2.5965e-04 | - |\n", "| :: CaOH+ | 2.1479e-11 | - |\n", "| :: Cl- | 1.3390e+00 | - |\n", "| :: H2 | 1.0004e-16 | - |\n", "| :: H4SiO4 | 3.0278e-04 | - |\n", "| :: H2SiO4-2 | 1.1340e-16 | - |\n", "| :: H3SiO4- | 7.2058e-09 | - |\n", "| :: Na+ | 1.3691e+00 | - |\n", "| :: NaCO3- | 2.5948e-06 | - |\n", "| :: NaHCO3 | 2.9265e-03 | - |\n", "| :: OH- | 7.1262e-09 | - |\n", "| :: NaOH | 1.0004e-16 | - |\n", "| :: O2 | 1.0004e-16 | - |\n", "| :: CH4(g) | 3.0318e-15 | - |\n", "| :: CO2(g) | 1.4202e+01 | - |\n", "| :: H2(g) | 3.2151e-15 | - |\n", "| :: H2O(g) | 1.9170e-01 | - |\n", "| :: O2(g) | 3.1045e-15 | - |\n", "| :: Aragonite :: CaCO3 | 1.0000e+00 | - |\n", "| :: Calcite :: CaCO3 | 1.0000e+00 | - |\n", "| :: Chalcedony :: SiO2 | 1.0000e+00 | - |\n", "| :: Halite :: NaCl | 1.0000e+00 | - |\n", "| :: Quartz :: SiO2 | 1.0000e+00 | - |\n", "| :: SiO2(a) | 1.0000e+00 | - |\n", "| lg(Activity): | | |\n", "| :: CO3-2 | -7.4784 | - |\n", "| :: H+ | -4.8095 | - |\n", "| :: H2O | -0.0334 | - |\n", "| :: CO2 | -0.5737 | - |\n", "| :: (CO2)2 | -2.6092 | - |\n", "| :: HCO3- | -2.1315 | - |\n", "| :: CH4 | -15.9998 | - |\n", "| :: Ca+2 | -2.6286 | - |\n", "| :: CaCO3 | -6.2986 | - |\n", "| :: CaHCO3+ | -3.5856 | - |\n", "| :: CaOH+ | -10.6680 | - |\n", "| :: Cl- | 0.1268 | - |\n", "| :: H2 | -15.9998 | - |\n", "| :: H4SiO4 | -3.5189 | - |\n", "| :: H2SiO4-2 | -15.9454 | - |\n", "| :: H3SiO4- | -8.1423 | - |\n", "| :: Na+ | 0.1364 | - |\n", "| :: NaCO3- | -5.5859 | - |\n", "| :: NaHCO3 | -2.5336 | - |\n", "| :: OH- | -8.1471 | - |\n", "| :: NaOH | -15.9998 | - |\n", "| :: O2 | -15.9998 | - |\n", "| :: CH4(g) | -14.5183 | - |\n", "| :: CO2(g) | 1.1523 | - |\n", "| :: H2(g) | -14.4928 | - |\n", "| :: H2O(g) | -0.7174 | - |\n", "| :: O2(g) | -14.5080 | - |\n", "| :: Aragonite :: CaCO3 | 0.0000 | - |\n", "| :: Calcite :: CaCO3 | 0.0000 | - |\n", "| :: Chalcedony :: SiO2 | 0.0000 | - |\n", "| :: Halite :: NaCl | 0.0000 | - |\n", "| :: Quartz :: SiO2 | 0.0000 | - |\n", "| :: SiO2(a) | 0.0000 | - |\n", "| ln(Activity): | | |\n", "| :: CO3-2 | -17.2197 | - |\n", "| :: H+ | -11.0742 | - |\n", "| :: H2O | -0.0769 | - |\n", "| :: CO2 | -1.3210 | - |\n", "| :: (CO2)2 | -6.0079 | - |\n", "| :: HCO3- | -4.9078 | - |\n", "| :: CH4 | -36.8410 | - |\n", "| :: Ca+2 | -6.0526 | - |\n", "| :: CaCO3 | -14.5032 | - |\n", "| :: CaHCO3+ | -8.2562 | - |\n", "| :: CaOH+ | -24.5639 | - |\n", "| :: Cl- | 0.2919 | - |\n", "| :: H2 | -36.8410 | - |\n", "| :: H4SiO4 | -8.1025 | - |\n", "| :: H2SiO4-2 | -36.7156 | - |\n", "| :: H3SiO4- | -18.7484 | - |\n", "| :: Na+ | 0.3141 | - |\n", "| :: NaCO3- | -12.8620 | - |\n", "| :: NaHCO3 | -5.8339 | - |\n", "| :: OH- | -18.7595 | - |\n", "| :: NaOH | -36.8410 | - |\n", "| :: O2 | -36.8410 | - |\n", "| :: CH4(g) | -33.4296 | - |\n", "| :: CO2(g) | 2.6534 | - |\n", "| :: H2(g) | -33.3709 | - |\n", "| :: H2O(g) | -1.6518 | - |\n", "| :: O2(g) | -33.4059 | - |\n", "| :: Aragonite :: CaCO3 | 0.0000 | - |\n", "| :: Calcite :: CaCO3 | 0.0000 | - |\n", "| :: Chalcedony :: SiO2 | 0.0000 | - |\n", "| :: Halite :: NaCl | 0.0000 | - |\n", "| :: Quartz :: SiO2 | 0.0000 | - |\n", "| :: SiO2(a) | 0.0000 | - |\n", "| Chemical Potential: | | |\n", "| :: CO3-2 | -4.9130e+04 | J/mol |\n", "| :: H+ | -3.1596e+04 | J/mol |\n", "| :: H2O | -2.1945e+02 | J/mol |\n", "| :: CO2 | -1.1166e+05 | J/mol |\n", "| :: (CO2)2 | -2.2480e+05 | J/mol |\n", "| :: HCO3- | -8.0492e+04 | J/mol |\n", "| :: CH4 | -3.3624e+05 | J/mol |\n", "| :: Ca+2 | -1.7269e+04 | J/mol |\n", "| :: CaCO3 | -6.6257e+04 | J/mol |\n", "| :: CaHCO3+ | -9.8251e+04 | J/mol |\n", "| :: CaOH+ | 1.3875e+04 | J/mol |\n", "| :: Cl- | 8.3289e+02 | J/mol |\n", "| :: H2 | -8.3266e+04 | J/mol |\n", "| :: H4SiO4 | -2.3117e+04 | J/mol |\n", "| :: H2SiO4-2 | 3.6451e+04 | J/mol |\n", "| :: H3SiO4- | 7.6622e+03 | J/mol |\n", "| :: Na+ | 8.9624e+02 | J/mol |\n", "| :: NaCO3- | -5.0656e+04 | J/mol |\n", "| :: NaHCO3 | -8.0894e+04 | J/mol |\n", "| :: OH- | 3.0480e+04 | J/mol |\n", "| :: NaOH | 4.4593e+04 | J/mol |\n", "| :: O2 | 3.7527e+05 | J/mol |\n", "| :: CH4(g) | -3.4632e+05 | J/mol |\n", "| :: CO2(g) | -1.1250e+05 | J/mol |\n", "| :: H2(g) | -9.4008e+04 | J/mol |\n", "| :: H2O(g) | -1.3559e+03 | J/mol |\n", "| :: O2(g) | 3.6473e+05 | J/mol |\n", "| :: Aragonite :: CaCO3 | -5.7410e+04 | J/mol |\n", "| :: Calcite :: CaCO3 | -5.9273e+04 | J/mol |\n", "| :: Chalcedony :: SiO2 | -2.0334e+04 | J/mol |\n", "| :: Halite :: NaCl | 1.0534e+04 | J/mol |\n", "| :: Quartz :: SiO2 | -2.2353e+04 | J/mol |\n", "| :: SiO2(a) | -1.5721e+04 | J/mol |\n", "| Standard Volume: | | |\n", "| :: CO3-2 | -7.5030e-06 | m3/mol |\n", "| :: H+ | 0.0000e+00 | m3/mol |\n", "| :: H2O | 1.8414e-05 | m3/mol |\n", "| :: CO2 | 3.6744e-05 | m3/mol |\n", "| :: (CO2)2 | 7.3488e-05 | m3/mol |\n", "| :: HCO3- | 2.5684e-05 | m3/mol |\n", "| :: CH4 | 3.8721e-05 | m3/mol |\n", "| :: Ca+2 | -1.8693e-05 | m3/mol |\n", "| :: CaCO3 | -1.4403e-05 | m3/mol |\n", "| :: CaHCO3+ | 1.0490e-05 | m3/mol |\n", "| :: CaOH+ | 0.0000e+00 | m3/mol |\n", "| :: Cl- | 1.7721e-05 | m3/mol |\n", "| :: H2 | 2.8571e-05 | m3/mol |\n", "| :: H4SiO4 | 4.9705e-05 | m3/mol |\n", "| :: H2SiO4-2 | 0.0000e+00 | m3/mol |\n", "| :: H3SiO4- | 2.7686e-05 | m3/mol |\n", "| :: Na+ | -9.4032e-08 | m3/mol |\n", "| :: NaCO3- | -3.8459e-07 | m3/mol |\n", "| :: NaHCO3 | 1.8033e-06 | m3/mol |\n", "| :: OH- | -4.3350e-06 | m3/mol |\n", "| :: NaOH | 0.0000e+00 | m3/mol |\n", "| :: O2 | 3.2753e-05 | m3/mol |\n", "| :: CH4(g) | 0.0000e+00 | m3/mol |\n", "| :: CO2(g) | 0.0000e+00 | m3/mol |\n", "| :: H2(g) | 0.0000e+00 | m3/mol |\n", "| :: H2O(g) | 0.0000e+00 | m3/mol |\n", "| :: O2(g) | 0.0000e+00 | m3/mol |\n", "| :: Aragonite :: CaCO3 | 3.4040e-05 | m3/mol |\n", "| :: Calcite :: CaCO3 | 3.6900e-05 | m3/mol |\n", "| :: Chalcedony :: SiO2 | 2.3100e-05 | m3/mol |\n", "| :: Halite :: NaCl | 2.7100e-05 | m3/mol |\n", "| :: Quartz :: SiO2 | 2.2670e-05 | m3/mol |\n", "| :: SiO2(a) | 0.0000e+00 | m3/mol |\n", "| Standard Gibbs Energy (formation): | | |\n", "| :: CO3-2 | 0.0000 | J/mol |\n", "| :: H+ | 0.0000 | J/mol |\n", "| :: H2O | 0.0000 | J/mol |\n", "| :: CO2 | -107891.1104 | J/mol |\n", "| :: (CO2)2 | -207659.0469 | J/mol |\n", "| :: HCO3- | -66489.4508 | J/mol |\n", "| :: CH4 | -231127.1767 | J/mol |\n", "| :: Ca+2 | 0.0000 | J/mol |\n", "| :: CaCO3 | -24877.7395 | J/mol |\n", "| :: CaHCO3+ | -74695.6534 | J/mol |\n", "| :: CaOH+ | 83958.9027 | J/mol |\n", "| :: Cl- | 0.0000 | J/mol |\n", "| :: H2 | 21845.3261 | J/mol |\n", "| :: H4SiO4 | 0.0000 | J/mol |\n", "| :: H2SiO4-2 | 141204.5330 | J/mol |\n", "| :: H3SiO4- | 61153.3438 | J/mol |\n", "| :: Na+ | 0.0000 | J/mol |\n", "| :: NaCO3- | -13959.6767 | J/mol |\n", "| :: NaHCO3 | -64249.3187 | J/mol |\n", "| :: OH- | 84002.7657 | J/mol |\n", "| :: NaOH | 149704.2805 | J/mol |\n", "| :: O2 | 480379.6702 | J/mol |\n", "| :: CH4(g) | -250946.0071 | J/mol |\n", "| :: CO2(g) | -120071.2549 | J/mol |\n", "| :: H2(g) | 1202.7231 | J/mol |\n", "| :: H2O(g) | 3356.9346 | J/mol |\n", "| :: O2(g) | 460039.3735 | J/mol |\n", "| :: Aragonite :: CaCO3 | -57410.4252 | J/mol |\n", "| :: Calcite :: CaCO3 | -59273.0191 | J/mol |\n", "| :: Chalcedony :: SiO2 | -20334.1444 | J/mol |\n", "| :: Halite :: NaCl | 10534.3639 | J/mol |\n", "| :: Quartz :: SiO2 | -22353.0903 | J/mol |\n", "| :: SiO2(a) | -15721.1601 | J/mol |\n", "| Standard Enthalpy (formation): | | |\n", "| :: CO3-2 | 0.0000 | J/mol |\n", "| :: H+ | 0.0000 | J/mol |\n", "| :: H2O | 0.0000 | J/mol |\n", "| :: CO2 | 3558.2280 | J/mol |\n", "| :: (CO2)2 | 25823.8544 | J/mol |\n", "| :: HCO3- | -1952.6719 | J/mol |\n", "| :: CH4 | -255243.2412 | J/mol |\n", "| :: Ca+2 | 0.0000 | J/mol |\n", "| :: CaCO3 | 31187.7020 | J/mol |\n", "| :: CaHCO3+ | 3075.7464 | J/mol |\n", "| :: CaOH+ | 0.3963 | J/mol |\n", "| :: Cl- | 0.0000 | J/mol |\n", "| :: H2 | -7319.1263 | J/mol |\n", "| :: H4SiO4 | 0.0000 | J/mol |\n", "| :: H2SiO4-2 | 55242.9244 | J/mol |\n", "| :: H3SiO4- | 19284.1254 | J/mol |\n", "| :: Na+ | 0.0000 | J/mol |\n", "| :: NaCO3- | 37289.6712 | J/mol |\n", "| :: NaHCO3 | -6170.4147 | J/mol |\n", "| :: OH- | 47972.0434 | J/mol |\n", "| :: NaOH | 47978.3263 | J/mol |\n", "| :: O2 | 563955.5793 | J/mol |\n", "| :: CH4(g) | -252584.3207 | J/mol |\n", "| :: CO2(g) | 16384.8292 | J/mol |\n", "| :: H2(g) | -8573.0716 | J/mol |\n", "| :: H2O(g) | 42174.7440 | J/mol |\n", "| :: O2(g) | 568450.7933 | J/mol |\n", "| :: Aragonite :: CaCO3 | 27222.1488 | J/mol |\n", "| :: Calcite :: CaCO3 | 38048.9906 | J/mol |\n", "| :: Chalcedony :: SiO2 | -19742.8873 | J/mol |\n", "| :: Halite :: NaCl | -1356.5627 | J/mol |\n", "| :: Quartz :: SiO2 | -25046.5948 | J/mol |\n", "| :: SiO2(a) | -14013.0841 | J/mol |\n", "| Standard Entropy (formation): | | |\n", "| :: CO3-2 | 0.0000 | J/(mol*K) |\n", "| :: H+ | 0.0000 | J/(mol*K) |\n", "| :: H2O | 0.0000 | J/(mol*K) |\n", "| :: CO2 | 324.7832 | J/(mol*K) |\n", "| :: (CO2)2 | 680.4106 | J/(mol*K) |\n", "| :: HCO3- | 188.0716 | J/(mol*K) |\n", "| :: CH4 | -70.2785 | J/(mol*K) |\n", "| :: Ca+2 | 0.0000 | J/(mol*K) |\n", "| :: CaCO3 | 163.3846 | J/(mol*K) |\n", "| :: CaHCO3+ | 226.6397 | J/(mol*K) |\n", "| :: CaOH+ | -244.6700 | J/(mol*K) |\n", "| :: Cl- | 0.0000 | J/(mol*K) |\n", "| :: H2 | -84.9904 | J/(mol*K) |\n", "| :: H4SiO4 | 0.0000 | J/(mol*K) |\n", "| :: H2SiO4-2 | -250.5074 | J/(mol*K) |\n", "| :: H3SiO4- | -122.0143 | J/(mol*K) |\n", "| :: Na+ | 0.0000 | J/(mol*K) |\n", "| :: NaCO3- | 149.3497 | J/(mol*K) |\n", "| :: NaHCO3 | 169.2522 | J/(mol*K) |\n", "| :: OH- | -104.9999 | J/(mol*K) |\n", "| :: NaOH | -296.4475 | J/(mol*K) |\n", "| :: O2 | 243.5550 | J/(mol*K) |\n", "| :: CH4(g) | -4.7743 | J/(mol*K) |\n", "| :: CO2(g) | 397.6572 | J/(mol*K) |\n", "| :: H2(g) | -28.4884 | J/(mol*K) |\n", "| :: H2O(g) | 113.1220 | J/(mol*K) |\n", "| :: O2(g) | 315.9301 | J/(mol*K) |\n", "| :: Aragonite :: CaCO3 | 246.6343 | J/(mol*K) |\n", "| :: Calcite :: CaCO3 | 283.6136 | J/(mol*K) |\n", "| :: Chalcedony :: SiO2 | 1.7230 | J/(mol*K) |\n", "| :: Halite :: NaCl | -34.6523 | J/(mol*K) |\n", "| :: Quartz :: SiO2 | -7.8494 | J/(mol*K) |\n", "| :: SiO2(a) | 4.9776 | J/(mol*K) |\n", "| Standard Internal Energy (formation): | | |\n", "| :: CO3-2 | 11.4036 | J/mol |\n", "| :: H+ | 0.0000 | J/mol |\n", "| :: H2O | -27.9871 | J/mol |\n", "| :: CO2 | 3502.3821 | J/mol |\n", "| :: (CO2)2 | 25712.1625 | J/mol |\n", "| :: HCO3- | -1991.7087 | J/mol |\n", "| :: CH4 | -255302.0923 | J/mol |\n", "| :: Ca+2 | 28.4117 | J/mol |\n", "| :: CaCO3 | 31209.5924 | J/mol |\n", "| :: CaHCO3+ | 3059.8024 | J/mol |\n", "| :: CaOH+ | 0.3963 | J/mol |\n", "| :: Cl- | -26.9344 | J/mol |\n", "| :: H2 | -7362.5510 | J/mol |\n", "| :: H4SiO4 | -75.5460 | J/mol |\n", "| :: H2SiO4-2 | 55242.9244 | J/mol |\n", "| :: H3SiO4- | 19242.0459 | J/mol |\n", "| :: Na+ | 0.1429 | J/mol |\n", "| :: NaCO3- | 37290.2557 | J/mol |\n", "| :: NaHCO3 | -6173.1555 | J/mol |\n", "| :: OH- | 47978.6322 | J/mol |\n", "| :: NaOH | 47978.3263 | J/mol |\n", "| :: O2 | 563905.7988 | J/mol |\n", "| :: CH4(g) | -252584.3207 | J/mol |\n", "| :: CO2(g) | 16384.8292 | J/mol |\n", "| :: H2(g) | -8573.0716 | J/mol |\n", "| :: H2O(g) | 42174.7440 | J/mol |\n", "| :: O2(g) | 568450.7933 | J/mol |\n", "| :: Aragonite :: CaCO3 | 27170.4122 | J/mol |\n", "| :: Calcite :: CaCO3 | 37992.9072 | J/mol |\n", "| :: Chalcedony :: SiO2 | -19777.9964 | J/mol |\n", "| :: Halite :: NaCl | -1397.7513 | J/mol |\n", "| :: Quartz :: SiO2 | -25081.0504 | J/mol |\n", "| :: SiO2(a) | -14013.0841 | J/mol |\n", "| Standard Helmholtz Energy (formation): | | |\n", "| :: CO3-2 | 11.4036 | J/mol |\n", "| :: H+ | 0.0000 | J/mol |\n", "| :: H2O | -27.9871 | J/mol |\n", "| :: CO2 | -107946.9563 | J/mol |\n", "| :: (CO2)2 | -207770.7388 | J/mol |\n", "| :: HCO3- | -66528.4876 | J/mol |\n", "| :: CH4 | -231186.0278 | J/mol |\n", "| :: Ca+2 | 28.4117 | J/mol |\n", "| :: CaCO3 | -24855.8491 | J/mol |\n", "| :: CaHCO3+ | -74711.5975 | J/mol |\n", "| :: CaOH+ | 83958.9027 | J/mol |\n", "| :: Cl- | -26.9344 | J/mol |\n", "| :: H2 | 21801.9014 | J/mol |\n", "| :: H4SiO4 | -75.5460 | J/mol |\n", "| :: H2SiO4-2 | 141204.5330 | J/mol |\n", "| :: H3SiO4- | 61111.2643 | J/mol |\n", "| :: Na+ | 0.1429 | J/mol |\n", "| :: NaCO3- | -13959.0922 | J/mol |\n", "| :: NaHCO3 | -64252.0595 | J/mol |\n", "| :: OH- | 84009.3544 | J/mol |\n", "| :: NaOH | 149704.2805 | J/mol |\n", "| :: O2 | 480329.8897 | J/mol |\n", "| :: CH4(g) | -250946.0071 | J/mol |\n", "| :: CO2(g) | -120071.2549 | J/mol |\n", "| :: H2(g) | 1202.7231 | J/mol |\n", "| :: H2O(g) | 3356.9346 | J/mol |\n", "| :: O2(g) | 460039.3735 | J/mol |\n", "| :: Aragonite :: CaCO3 | -57462.1617 | J/mol |\n", "| :: Calcite :: CaCO3 | -59329.1025 | J/mol |\n", "| :: Chalcedony :: SiO2 | -20369.2535 | J/mol |\n", "| :: Halite :: NaCl | 10493.1753 | J/mol |\n", "| :: Quartz :: SiO2 | -22387.5459 | J/mol |\n", "| :: SiO2(a) | -15721.1601 | J/mol |\n", "| Standard Heat Capacity (constant P): | | |\n", "| :: CO3-2 | 0.0000 | J/(mol*K) |\n", "| :: H+ | 0.0000 | J/(mol*K) |\n", "| :: H2O | 0.0000 | J/(mol*K) |\n", "| :: CO2 | 580.8071 | J/(mol*K) |\n", "| :: (CO2)2 | 1026.2820 | J/(mol*K) |\n", "| :: HCO3- | 287.0513 | J/(mol*K) |\n", "| :: CH4 | 0.0000 | J/(mol*K) |\n", "| :: Ca+2 | 0.0000 | J/(mol*K) |\n", "| :: CaCO3 | 104.9593 | J/(mol*K) |\n", "| :: CaHCO3+ | 417.9755 | J/(mol*K) |\n", "| :: CaOH+ | 0.0000 | J/(mol*K) |\n", "| :: Cl- | 0.0000 | J/(mol*K) |\n", "| :: H2 | 0.0000 | J/(mol*K) |\n", "| :: H4SiO4 | 0.0000 | J/(mol*K) |\n", "| :: H2SiO4-2 | -419.1384 | J/(mol*K) |\n", "| :: H3SiO4- | -130.7100 | J/(mol*K) |\n", "| :: Na+ | 0.0000 | J/(mol*K) |\n", "| :: NaCO3- | 0.0000 | J/(mol*K) |\n", "| :: NaHCO3 | 287.0513 | J/(mol*K) |\n", "| :: OH- | -187.0966 | J/(mol*K) |\n", "| :: NaOH | -187.0966 | J/(mol*K) |\n", "| :: O2 | 0.0000 | J/(mol*K) |\n", "| :: CH4(g) | -229.2097 | J/(mol*K) |\n", "| :: CO2(g) | 439.5494 | J/(mol*K) |\n", "| :: H2(g) | -114.6555 | J/(mol*K) |\n", "| :: H2O(g) | -35.3037 | J/(mol*K) |\n", "| :: O2(g) | -168.8955 | J/(mol*K) |\n", "| :: Aragonite :: CaCO3 | 429.4797 | J/(mol*K) |\n", "| :: Calcite :: CaCO3 | 611.3335 | J/(mol*K) |\n", "| :: Chalcedony :: SiO2 | 0.0000 | J/(mol*K) |\n", "| :: Halite :: NaCl | 0.0000 | J/(mol*K) |\n", "| :: Quartz :: SiO2 | 0.0000 | J/(mol*K) |\n", "| :: SiO2(a) | 0.0000 | J/(mol*K) |\n", "| Standard Heat Capacity (constant V): | | |\n", "| :: CO3-2 | 0.0000 | J/(mol*K) |\n", "| :: H+ | 0.0000 | J/(mol*K) |\n", "| :: H2O | 0.0000 | J/(mol*K) |\n", "| :: CO2 | 580.8071 | J/(mol*K) |\n", "| :: (CO2)2 | 1026.2820 | J/(mol*K) |\n", "| :: HCO3- | 287.0513 | J/(mol*K) |\n", "| :: CH4 | 0.0000 | J/(mol*K) |\n", "| :: Ca+2 | 0.0000 | J/(mol*K) |\n", "| :: CaCO3 | 104.9593 | J/(mol*K) |\n", "| :: CaHCO3+ | 417.9755 | J/(mol*K) |\n", "| :: CaOH+ | 0.0000 | J/(mol*K) |\n", "| :: Cl- | 0.0000 | J/(mol*K) |\n", "| :: H2 | 0.0000 | J/(mol*K) |\n", "| :: H4SiO4 | 0.0000 | J/(mol*K) |\n", "| :: H2SiO4-2 | -419.1384 | J/(mol*K) |\n", "| :: H3SiO4- | -130.7100 | J/(mol*K) |\n", "| :: Na+ | 0.0000 | J/(mol*K) |\n", "| :: NaCO3- | 0.0000 | J/(mol*K) |\n", "| :: NaHCO3 | 287.0513 | J/(mol*K) |\n", "| :: OH- | -187.0966 | J/(mol*K) |\n", "| :: NaOH | -187.0966 | J/(mol*K) |\n", "| :: O2 | 0.0000 | J/(mol*K) |\n", "| :: CH4(g) | -229.2097 | J/(mol*K) |\n", "| :: CO2(g) | 439.5494 | J/(mol*K) |\n", "| :: H2(g) | -114.6555 | J/(mol*K) |\n", "| :: H2O(g) | -35.3037 | J/(mol*K) |\n", "| :: O2(g) | -168.8955 | J/(mol*K) |\n", "| :: Aragonite :: CaCO3 | 429.4797 | J/(mol*K) |\n", "| :: Calcite :: CaCO3 | 611.3335 | J/(mol*K) |\n", "| :: Chalcedony :: SiO2 | 0.0000 | J/(mol*K) |\n", "| :: Halite :: NaCl | 0.0000 | J/(mol*K) |\n", "| :: Quartz :: SiO2 | 0.0000 | J/(mol*K) |\n", "| :: SiO2(a) | 0.0000 | J/(mol*K) |\n", "+----------------------------------------+--------------+-----------+\n" ] } ], "source": [ "state.temperature(70.0, \"celsius\")\n", "state.add(\"Na+\", 1.0, \"mol\")\n", "state.add(\"Cl-\", 1.0, \"mol\")\n", "\n", "props.update(state)\n", "\n", "print(props)" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "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:" ] }, { "cell_type": "code", "execution_count": 6, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "SYSTEM'S TEMPERATURE : 343.15 K\n", "SYSTEM'S PRESSURE : 1.51988e+06 Pa\n", "SYSTEM'S VOLUME : 0.00194284 m3\n", "AQUEOUS PHASE'S DENSITY : 1058.59 kg/m3\n", "AQUEOUS PHASE'S MASS : 1.12711 kg\n", "AQUEOUS PHASE'S VOLUME : 0.00106473 m3\n", "AQUEOUS PHASE'S ENTHALPY : 717.96 J/mol\n", "GASEOUS PHASE'S DENSITY : 24.6018 kg/m3\n", "GASEOUS PHASE'S MASS : 0.0215941 kg\n", "GASEOUS PHASE'S VOLUME : 0.000877743 m3\n", "GASEOUS PHASE'S ENTHALPY : 8028.09 J/mol\n", "ACTIVITY H+ : 1.5507e-05\n", "ACTIVITY H+ (LOG10) : -4.80947\n", "ACTIVITY COEFF. CO2 : 1.35237\n", "ACTIVITY COEFF. HCO3- : 0.452266\n", "FUGACITY COEFF. CO2(g) : 0.947632\n", "FUGACITY COEFF. H2O(g) : 0.903559\n", "FUGACITY COEFF. O2(g) : 1.01054\n" ] } ], "source": [ "print(\"SYSTEM'S TEMPERATURE :\", props.temperature() , \"K\" )\n", "print(\"SYSTEM'S PRESSURE :\", props.pressure() , \"Pa\" )\n", "print(\"SYSTEM'S VOLUME :\", props.volume() , \"m3\" )\n", "print(\"AQUEOUS PHASE'S DENSITY :\", props.phaseProps(\"AqueousPhase\").density() , \"kg/m3\" )\n", "print(\"AQUEOUS PHASE'S MASS :\", props.phaseProps(\"AqueousPhase\").mass() , \"kg\" )\n", "print(\"AQUEOUS PHASE'S VOLUME :\", props.phaseProps(\"AqueousPhase\").volume() , \"m3\" )\n", "print(\"AQUEOUS PHASE'S ENTHALPY :\", props.phaseProps(\"AqueousPhase\").enthalpy() , \"J/mol\" )\n", "print(\"GASEOUS PHASE'S DENSITY :\", props.phaseProps(\"GaseousPhase\").density() , \"kg/m3\" )\n", "print(\"GASEOUS PHASE'S MASS :\", props.phaseProps(\"GaseousPhase\").mass() , \"kg\" )\n", "print(\"GASEOUS PHASE'S VOLUME :\", props.phaseProps(\"GaseousPhase\").volume() , \"m3\" )\n", "print(\"GASEOUS PHASE'S ENTHALPY :\", props.phaseProps(\"GaseousPhase\").enthalpy() , \"J/mol\" )\n", "print(\"ACTIVITY H+ :\", props.speciesActivity(\"H+\") )\n", "print(\"ACTIVITY H+ (LOG10) :\", props.speciesActivityLg(\"H+\") )\n", "print(\"ACTIVITY COEFF. CO2 :\", props.speciesActivityCoefficient(\"CO2\") )\n", "print(\"ACTIVITY COEFF. HCO3- :\", props.speciesActivityCoefficient(\"HCO3-\") )\n", "print(\"FUGACITY COEFF. CO2(g) :\", props.speciesActivityCoefficient(\"CO2(g)\") )\n", "print(\"FUGACITY COEFF. H2O(g) :\", props.speciesActivityCoefficient(\"H2O(g)\") )\n", "print(\"FUGACITY COEFF. O2(g) :\", props.speciesActivityCoefficient(\"O2(g)\") )" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "```{tip}\n", "Access the link {{ChemicalProps}} to find out all methods available in class `ChemicalProps` to get the exact data you need!\n", "```" ] } ], "metadata": { "interpreter": { "hash": "e4e8b2f3ae27709963f14fd23a6560d362beea55eaec742263828e04d814e23c" }, "kernelspec": { "display_name": "Python 3.9.7 64-bit ('reaktoro-jupyter-book': conda)", "language": "python", "name": "python3" }, "language_info": { "codemirror_mode": { "name": "ipython", "version": 3 }, "file_extension": ".py", "mimetype": "text/x-python", "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", "version": "3.11.5" }, "orig_nbformat": 4 }, "nbformat": 4, "nbformat_minor": 2 }