molar_mass_balance_eqn_equilibria.ipynb

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    {
      "cell_type": "markdown",
      "source": [
        "# Table of Contents\n",
        "\n",
        "1. Calculate Molar Mass\n",
        "2. Balance Chemical Equation\n",
        "3. Chemical Equilibria\n",
        "\n",
        "ref.: https://pypi.org/project/chempy/#toc-entry-6"
      ],
      "metadata": {
        "id": "Pyw_4vxeZL04"
      }
    },
    {
      "cell_type": "markdown",
      "source": [
        "***"
      ],
      "metadata": {
        "id": "hCBfJgGbZb5w"
      }
    },
    {
      "cell_type": "code",
      "source": [
        "!pip install chempy"
      ],
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        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "MMrcrIesZ9XR",
        "outputId": "60013e84-f188-4a7f-9b74-b583f9339c71"
      },
      "execution_count": 3,
      "outputs": [
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            "  Stored in directory: /root/.cache/pip/wheels/12/14/fc/fe00b0a0a15ebb7e14cc7dab8da24312d43794fb304a002f2a\n",
            "Successfully built chempy pyneqsys pyodesys sym\n",
            "Installing collected packages: sym, quantities, pulp, jedi, dot2tex, pyneqsys, pyodesys, chempy\n",
            "Successfully installed chempy-0.9.0 dot2tex-2.11.3 jedi-0.19.1 pulp-2.9.0 pyneqsys-0.5.7 pyodesys-0.14.4 quantities-0.16.1 sym-0.3.5\n"
          ]
        }
      ]
    },
    {
      "cell_type": "markdown",
      "source": [
        "\n",
        "1. Calculate Molar Mass\n"
      ],
      "metadata": {
        "id": "-UwA8fBIZc_I"
      }
    },
    {
      "source": [
        "from chempy import Substance\n",
        "import quantities as q\n",
        "\n",
        "def calculate_substance_properties(formula):\n",
        "  \"\"\"Calculates and prints properties of a chemical substance.\n",
        "\n",
        "  Args:\n",
        "    formula: The chemical formula of the substance (e.g., 'Fe(CN)6-3').\n",
        "\n",
        "  Returns:\n",
        "    None. substance's unicode name and molar mass in g/mol.\n",
        "  \"\"\"\n",
        "  substance = Substance.from_formula(formula)\n",
        "  mass_with_units = substance.mass * q.gram / q.mol  # Store mass with units\n",
        "\n",
        "  return(substance.unicode_name, mass_with_units)\n",
        "\n",
        "\n",
        "# Example usage:\n",
        "chemical_formula = \"H2SO4\"\n",
        "\n",
        "unicode_formula, molar_mass = calculate_substance_properties(chemical_formula)\n",
        "print(\"Unicode formula: %s\" %(unicode_formula))\n",
        "print(\"Molar mass: %s\" %(molar_mass))"
      ],
      "cell_type": "code",
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "wDbBbfm7bWrh",
        "outputId": "23d0a1f6-4e29-4dd2-8b2c-ca96b45ca1ad"
      },
      "execution_count": 17,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Unicode formula: H₂SO₄\n",
            "Molar mass: 98.072 g/mol\n"
          ]
        }
      ]
    },
    {
      "cell_type": "markdown",
      "source": [
        "2. Balance Chemical Equation\n"
      ],
      "metadata": {
        "id": "zH8hK4ENZfZ6"
      }
    },
    {
      "cell_type": "code",
      "execution_count": 35,
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "YAqZViHcZFVW",
        "outputId": "6c89caab-e71e-476e-b6a2-7928f87ffbfa"
      },
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "2 H2 + 1 O2 -> 2 H2O\n"
          ]
        }
      ],
      "source": [
        "from chempy import balance_stoichiometry\n",
        "from chempy import Substance\n",
        "import quantities as q\n",
        "\n",
        "def balance_chemical_equation(reaction_string):\n",
        "    \"\"\"\n",
        "    Balances a chemical equation using chempy.\n",
        "\n",
        "    Parameters:\n",
        "    reaction_string (str): A string representing the chemical equation, e.g., \"H2 + O2 -> H2O\".\n",
        "\n",
        "    Returns:\n",
        "    str: A string representing the balanced chemical equation or an error message if balancing fails.\n",
        "    \"\"\"\n",
        "    try:\n",
        "        # Parse reactants and products and split by \"->\"\n",
        "        reactants_str, products_str = reaction_string.split(\"->\")\n",
        "        reactants_str = reactants_str.strip()\n",
        "        products_str = products_str.strip()\n",
        "\n",
        "        # Parse reactants by \"+\" and coefficients by spaces\n",
        "        reactants = {}\n",
        "        for part in reactants_str.split(\"+\"):\n",
        "            part = part.strip()\n",
        "            if part:\n",
        "                if \" \" in part:\n",
        "                    coeff, molecule = part.split()\n",
        "                    reactants[molecule] = int(coeff)\n",
        "                else:\n",
        "                    reactants[part] = 1\n",
        "\n",
        "        # Parse products by \"+\" and coefficients by spaces\n",
        "        products = {}\n",
        "        for part in products_str.split(\"+\"):\n",
        "            part = part.strip()\n",
        "            if part:\n",
        "                if \" \" in part:\n",
        "                    coeff, molecule = part.split()\n",
        "                    products[molecule] = int(coeff)\n",
        "                else:\n",
        "                    products[part] = 1\n",
        "\n",
        "        reactants, products = balance_stoichiometry(reactants, products)\n",
        "\n",
        "        balanced_reaction_string = \" + \".join([f\"{coeff}{' '}{molecule}\" for molecule, coeff in reactants.items()]) \\\n",
        "                                  + \" -> \" \\\n",
        "                                  + \" + \".join([f\"{coeff}{' '}{molecule}\" for molecule, coeff in products.items()])\n",
        "\n",
        "        return balanced_reaction_string\n",
        "\n",
        "    except Exception as e:\n",
        "        return f\"Error balancing equation: {e}\"\n",
        "\n",
        "# Example usage:\n",
        "reaction_string = \"3 H2 + O2 -> H2O\"\n",
        "balanced_reaction_string = balance_chemical_equation(reaction_string)\n",
        "\n",
        "print(balanced_reaction_string)"
      ]
    },
    {
      "cell_type": "markdown",
      "source": [
        "3. Chemical Equilibria"
      ],
      "metadata": {
        "id": "Ei1JxTzhZhEB"
      }
    },
    {
      "cell_type": "code",
      "source": [
        "from collections import defaultdict\n",
        "from chempy.equilibria import EqSystem\n",
        "from math import log10\n",
        "\n",
        "def calculate_equilibrium_and_ph(initial_concentrations, equilibrium_expression):\n",
        "    \"\"\"\n",
        "    Calculate equilibrium concentrations and pH from given initial concentrations and equilibrium expression.\n",
        "\n",
        "    Parameters:\n",
        "    initial_concentrations (dict): A dictionary containing the initial concentrations of all species involved in the equilibrium.\n",
        "    equilibrium_expression (str): The equilibrium expression in the format 'A = B + C; K'.\n",
        "\n",
        "    Returns:\n",
        "    dict: A dictionary containing the equilibrium concentrations of all species.\n",
        "    float: The pH of the solution.\n",
        "    float: The H+ concentration at equilibrium.\n",
        "    \"\"\"\n",
        "    # Define the equilibrium system\n",
        "    eqsys = EqSystem.from_string(equilibrium_expression)\n",
        "\n",
        "    # Solve for equilibrium concentrations\n",
        "    arr, info, sane = eqsys.root(initial_concentrations)\n",
        "    conc = dict(zip(eqsys.substances, arr))\n",
        "\n",
        "    # Calculate pH and H+ concentration\n",
        "    pH = -log10(conc['H+'])\n",
        "    h_concentration = conc['H+']\n",
        "\n",
        "    return conc, pH, h_concentration\n",
        "\n",
        "# Example usage:\n",
        "initial_conditions = defaultdict(float, {'HC2H3O2': 0.2, 'H+': 1e-7, 'C2H3O2-': 0.1})\n",
        "equilibrium_eq = \"HC2H3O2 = H+ + C2H3O2-; 1.8*10**-5\"\n",
        "equilibrium_concentrations, pH_value, h_plus_concentration = calculate_equilibrium_and_ph(initial_conditions, equilibrium_eq)\n",
        "\n",
        "print(\"Equilibrium Concentrations:\", equilibrium_concentrations)\n",
        "print(\"pH: %.2f\" % pH_value)\n",
        "print(\"H+ concentration: %.2e\" % h_plus_concentration)"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "vnLg97VffTPI",
        "outputId": "5f2f9a32-3799-4da1-efb7-90f6a784b646"
      },
      "execution_count": 34,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Equilibrium Concentrations: {'C2H3O2-': 0.10003588063140861, 'H+': 3.598063140861223e-05, 'HC2H3O2': 0.1999641193685914}\n",
            "pH: 4.44\n",
            "H+ concentration: 3.60e-05\n"
          ]
        }
      ]
    },
    {
      "cell_type": "markdown",
      "source": [
        "***"
      ],
      "metadata": {
        "id": "o69d1QQ_ZiEe"
      }
    }
  ]
}