AcidGas Class Test

AcidGas.ipynb

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   "outputs": [],
   "source": [
    "from pHcalc import AcidGas, System, Inert"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "c6533ada-06f8-4cd7-beb2-dad4e390f62e",
   "metadata": {},
   "source": [
    "# AcidGas Object Class\n",
    "\n",
    "Initial CO2 conc is set using Hs and Pgas. Use the Pgas value from the examples provided in @mhvwerts test file."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "f8ea421d-6f5c-49a7-b124-06f2a0d7108d",
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   "outputs": [
    {
     "data": {
      "text/plain": [
       "1.3401934316721468e-05"
      ]
     },
     "execution_count": 2,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "co2 = AcidGas(pKa=[6.35, 10.33], charge=0,\n",
    "                    Hs=0.03429, Pgas=10**-3.408)\n",
    "co2.conc"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "c7921f14-cc37-476a-a63c-82689b63ad62",
   "metadata": {},
   "source": [
    "# Pure water"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "id": "e8a65a71-330e-4036-8f04-910a0a07b106",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "7.0"
      ]
     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "system = System()\n",
    "system.pHsolve()\n",
    "system.pH"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "42c9473b-a006-4cbc-8550-0b84f22f2390",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "5.611044311523436"
      ]
     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "system = System(co2)\n",
    "system.pHsolve()\n",
    "system.pH"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "id": "1a5ae1cf-3689-42aa-b460-c6b2bc6fdb84",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "array([1.34019597e-02, 2.44462709e-03, 4.66935541e-08])"
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "co2.conc*co2.alpha(system.pH)*1000"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "b61e58fe-6a77-406f-aca5-e1e46c89b7a3",
   "metadata": {},
   "source": [
    "# with NaOH"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "id": "2ed46649-b1ea-4249-aac6-2a7f5a514989",
   "metadata": {},
   "outputs": [],
   "source": [
    "na = Inert(charge=1, conc=0.001)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "id": "6fbda62f-b17c-49a9-837b-2e275e3d30b8",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "11.000000762939456"
      ]
     },
     "execution_count": 7,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "system = System(na)\n",
    "system.pHsolve()\n",
    "system.pH"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "id": "5ea63f39-a4a6-4f30-b90b-aba1c174a8dc",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "8.215499114990234"
      ]
     },
     "execution_count": 8,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "system = System(co2, na)\n",
    "system.pHsolve()\n",
    "system.pH"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "id": "50489c6f-e20a-4ac3-b034-faad9229f2d8",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "array([0.01340193, 0.98325599, 0.0075538 ])"
      ]
     },
     "execution_count": 9,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "co2.conc*co2.alpha(system.pH)*1000"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "c4fb80de-c901-4c58-8ac5-7407df40b880",
   "metadata": {},
   "source": [
    "# with HCl"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "id": "46cd27e3-2537-4f2a-9428-9b17402bebb8",
   "metadata": {},
   "outputs": [],
   "source": [
    "cl = Inert(charge=-1, conc=0.001)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "id": "683b8a7a-e532-4ab8-aa62-404766f9b262",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "2.999999237060545"
      ]
     },
     "execution_count": 11,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "system = System(cl)\n",
    "system.pHsolve()\n",
    "system.pH"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "id": "bebb23e3-e60c-4935-8a29-ab34d30051be",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "2.999999237060545"
      ]
     },
     "execution_count": 12,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "system = System(co2, cl)\n",
    "system.pHsolve()\n",
    "system.pH"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "id": "853932bc-92b9-4b43-841a-11c95b55063b",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "array([1.34019343e-02, 5.98641365e-06, 2.80005111e-13])"
      ]
     },
     "execution_count": 13,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "co2.conc*co2.alpha(system.pH)*1000"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "id": "e90bf8c9-635e-45eb-9ed8-7b73ab24fece",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "0.9549925860214359"
      ]
     },
     "execution_count": 14,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# From https://www.aqion.onl/\n",
    "(10**-3.02)*1000"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "b7b07f5b-a4bb-42c4-abad-4e46eb29c018",
   "metadata": {},
   "source": [
    "Something is funny from the aqion website. The pH is listed as 3.02, but the \\[H+\\] is 1.00. However, from the calculation above it looks like it should be 0.95.... The co2 concentrations above are roughly inline with the aqion calculations..."
   ]
  },
  {
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   "execution_count": null,
   "id": "a67f079f-b944-418e-8b0c-92b24af475b7",
   "metadata": {},
   "outputs": [],
   "source": []
  }
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