reaktoro-fecl2-thermoddem.ipynb

reaktoro-fecl2-thermoddem.ipynb

{
  "nbformat": 4,
  "nbformat_minor": 0,
  "metadata": {
    "colab": {
      "provenance": [],
      "name": "reaktoro-fecl2-thermoddem.ipynb",
      "authorship_tag": "ABX9TyNb+WtG4lphHgVghn+5rrUj",
      "include_colab_link": true
    },
    "kernelspec": {
      "name": "python3",
      "display_name": "Python 3"
    },
    "language_info": {
      "name": "python"
    }
  },
  "cells": [
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "view-in-github",
        "colab_type": "text"
      },
      "source": [
        "<a href=\"https://colab.research.google.com/gist/tadeu/d62f1a2e25bc3ca89f05ba307321b4ae/reaktoro-h2o.ipynb\" target=\"_parent\"><img src=\"https://colab.research.google.com/assets/colab-badge.svg\" alt=\"Open In Colab\"/></a>"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "XL3_91MlS0F9"
      },
      "outputs": [],
      "source": [
        "!pip install -q condacolab\n",
        "import condacolab\n",
        "condacolab.install()\n",
        "!conda config --remove channels defaults\n",
        "!conda config --add channels conda-forge\n",
        "!conda install reaktoro --quiet --yes"
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "import reaktoro as rkt\n",
        "\n",
        "db = rkt.PhreeqcDatabase(\"thermoddem-v1.10.dat\")\n",
        "species = [\"H2O\", \"Cl-\", \"Illite(FeII)\"]\n",
        "formulas = [str(db.species(s).formula()) for s in species]\n",
        "print(formulas)"
      ],
      "metadata": {
        "id": "AMa_2ng_TNsq",
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "outputId": "2190b03f-101f-405b-ca2c-39353f4e908c"
      },
      "execution_count": 2,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "['H2O', 'Cl-', 'K0.85Fe0.25Al2.35Si3.4O10(OH)2']\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "water = rkt.AqueousPhase(rkt.speciate(formulas))\n",
        "water.set(rkt.ActivityModelPhreeqc(db))\n",
        "\n",
        "mineral = rkt.MineralPhases(rkt.speciate(formulas))\n",
        "\n",
        "system = rkt.ChemicalSystem(db, water, mineral)\n",
        "\n",
        "for s in system.species():\n",
        "    try:\n",
        "        db.species(s.name())\n",
        "    except RuntimeError as e:\n",
        "        print(e)\n",
        "        print(s.repr())"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "infhwTGSVPP0",
        "outputId": "dfbe9fd3-5e96-45d0-e448-f4cf3296a9cc"
      },
      "execution_count": 3,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "\u001b[1;31m***ERROR*** Could not find any Species object with name FeCl2!.\n",
            "\u001b[0m\n",
            "FeCl2!\n",
            "\u001b[1;31m***ERROR*** Could not find any Species object with name FeO!.\n",
            "\u001b[0m\n",
            "FeO!\n"
          ]
        }
      ]
    }
  ]
}