ipython_doc/BasicUsage.ipynb

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    "%matplotlib inline\n",
    "%config InlineBackend.figure_format = 'svg'\n",
    "import numpy as np\n",
    "import operator\n",
    "import os, shutil\n",
    "import pprint\n",
    "from matplotlib import pyplot as plt\n",
    "from IPython.display import Math\n",
    "import pypropep as ppp"
   ]
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   "source": [
    "plt.style.use(u'ggplot')\n",
    "plt.rcParams['figure.figsize'] = (10,6)"
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   "source": [
    "## Initalization\n",
    "First we must initalize the library to load the thermo and propellant files.  Note that they can be overriden in the init function."
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      "Help on function init in module pypropep:\n",
      "\n",
      "init(thermo_file=None, propellant_file=None)\n",
      "\n",
      "Loaded 1921 thermo species\n",
      "Loaded 1030 propellants\n"
     ]
    }
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   "source": [
    "help(ppp.init)\n",
    "ppp.init()"
   ]
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   "source": [
    "### Custom Data files\n",
    "The propellant and thermo data files are located in the python package.  You can find them like this:"
   ]
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   "source": [
    "print ppp.PROPELLANT_FILE\n",
    "print ppp.THERMO_FILE"
   ]
  },
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   "metadata": {},
   "source": [
    "There are a few ways to add new propellants to pypropep.  One is to edit these files directly.  The other is to make a copy of one or both and pass the modified file into pyprope at init:"
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      "Loaded 1921 thermo species\n",
      "Loaded 1031 propellants\n"
     ]
    }
   ],
   "source": [
    "# First copy the file\n",
    "shutil.copy(ppp.PROPELLANT_FILE, 'propellant.dat')\n",
    "\n",
    "# Now add a line\n",
    "with open('propellant.dat', 'a') as f:\n",
    "    f.write('    1099 AMMONIUM DINITRAMIDE            4H   4O  4N    0    0    0   -285 .0000]')\n",
    "\n",
    "# Now re-init pypropep and note that there is one more propellant loaded than before 1031 vs 1030\n",
    "ppp.init(propellant_file='propellant.dat')\n",
    "\n",
    "# Get rid of our temporary propellant.dat file (if you want you can keep it around, this is just an example)\n",
    "os.remove('propellant.dat')"
   ]
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     "text": [
      "[Propellant: H8N2O7CR2 - AMMONIUM DICHROMATE [96],\n",
      " Propellant: C2H4N4 - AMMONIUM DICYANAMIDE [97],\n",
      " Propellant: H4O4D4 - AMMONIUM DINITRAMIDE [1030]]\n"
     ]
    }
   ],
   "source": [
    "# Now show that ADN is in the database:\n",
    "pprint.pprint(ppp.find_propellant('ammonium di'))"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "*TODO - We will be adding utilities to manage propellant.dat files in the future.*"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Pretty printing propellants\n",
    "You can get a pretty formula if you want..."
   ]
  },
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   "execution_count": 8,
   "metadata": {},
   "outputs": [
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     "data": {
      "text/latex": [
       "$$H_{12}N_{3}O_{24}AL_{1}CL_{6}$$"
      ],
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       "<IPython.core.display.Math object>"
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   "source": [
    "Math(ppp.PROPELLANTS['AMMONIUM ALUMINUM PERCHLORATE'].formula(tex=True))"
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    "### Auto-completion of propellants\n",
    "Rather than searching, jupyter/ipython will auto-complete dictonary keys.  So you can simply do:\n",
    "\n",
    "```\n",
    ">>> p = ppp.PROPELLANTS['OXY[TAB]\n",
    "```\n",
    "and when you enter [tab] it will either autocomplete the key if there is only one match or pop-up a menu with all the keys that match to chose from.  \n",
    "\n",
    "** Using iPython/Jupyter is really really nice if only for the tab-completion support.  This makes finding functions, propellants, function arguments and more very easy and interactive and I highly recommend it **\n",
    "\n",
    "Note that it will only match from the beginning of the string so if you want to match something mid-name then you'll still have to use find_propellant.\n",
    "\n",
    "### Sanity checking properties\n",
    "Let's see how well cpropep is computing thermo properties for nitrogen. [TODO: Put reference properties here]"
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    "e = ppp.Equilibrium()\n",
    "air = ppp.PROPELLANTS['NITROGEN (GASEOUS)']\n",
    "e.add_propellant(air, 1.)\n",
    "T_v = np.arange(100, 10000, 100)\n",
    "U_v = np.zeros_like(T_v)\n",
    "a_v = np.zeros_like(T_v)\n",
    "for i in xrange(len(T_v)):\n",
    "    e.set_state(P=1., T=T_v[i], type='TP')\n",
    "    U_v[i] = e.properties.U\n",
    "    a_v[i] = e.properties.Vson\n",
    "\n",
    "ax = plt.subplot(211)\n",
    "plt.plot(T_v, U_v)\n",
    "plt.ylabel('U (kJ/kg)')\n",
    "\n",
    "plt.subplot(212, sharex=ax)\n",
    "plt.plot(T_v, a_v)\n",
    "plt.xlabel('T (K)')\n",
    "plt.ylabel('a (m/s)')\n"
   ]
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   "metadata": {},
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     "text": [
      "Status:\n",
      "\tEquillibrium Computed: True\n",
      "\tProperties Computed: True\n",
      "\tPerformance Computed: False\n",
      "Composition:\n",
      "\tNITROGEN (GASEOUS) - 1.000 mol\n",
      "State:\n",
      "\tPressure: 1.000 atm \n",
      "\tTemperature: 273.0 K \n",
      "\tEnthalpy: -26.143 kJ/kg \n",
      "\tInt. Energy: -107.171 kJ/kg \n",
      "\tGibbs Free Energy: -1867.365 kJ/kg \n",
      "\tEntropy: 6.744 kJ/kg-K \n",
      "\tMolar Mass: 28.013 g/mol \n",
      "\tdV_P: -1.000\n",
      "\tdV_T: 1.000\n",
      "\tCp: 1.039 kJ/kg-K\n",
      "\tCv: 0.743 kJ/kg-K\n",
      "\tgamma: 1.400\n",
      "\tSound Speed: 336.8 m/s\n",
      "\t\n",
      "\t\n",
      "Composition: {'N': 0.0, 'N2': 1.0, 'N3': 0.0}\n",
      "\n"
     ]
    }
   ],
   "source": [
    "e.set_state(P=1., T=273, type='TP')\n",
    "print e\n",
    "print 'Composition: ',\n",
    "pprint.pprint(e.composition)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Setting up equllibrium calculations\n",
    "Below is an example for how to setup a simple equillibrium calculation.  We'll use the water gas shift (WGS) reaction to demonstrate.\n",
    "\n",
    "First load propellants..."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Status:\n",
      "\tEquillibrium Computed: False\n",
      "\tProperties Computed: False\n",
      "\tPerformance Computed: False\n",
      "Composition:\n",
      "\tWATER - 1.000 mol\n",
      "\tCARBON MONOXIDE - 1.000 mol\n",
      "State:\n",
      "\tPressure: 0.000 atm \n",
      "\tTemperature: 0.0 K \n",
      "\tEnthalpy: 0.000 kJ/kg \n",
      "\tInt. Energy: 0.000 kJ/kg \n",
      "\tGibbs Free Energy: 0.000 kJ/kg \n",
      "\tEntropy: 0.000 kJ/kg-K \n",
      "\tMolar Mass: 0.000 g/mol \n",
      "\tdV_P: 0.000\n",
      "\tdV_T: 0.000\n",
      "\tCp: 0.000 kJ/kg-K\n",
      "\tCv: 0.000 kJ/kg-K\n",
      "\tgamma: 0.000\n",
      "\tSound Speed: 0.0 m/s\n",
      "\t\n",
      "\t\n"
     ]
    }
   ],
   "source": [
    "e2 = ppp.Equilibrium()\n",
    "h2o = ppp.PROPELLANTS['WATER']\n",
    "co = ppp.PROPELLANTS['CARBON MONOXIDE']\n",
    "e2.add_propellants([(h2o, 1.), (co, 1.)])\n",
    "print e2"
   ]
  },
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   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Then let's specify state an equillibrate:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Status:\n",
      "\tEquillibrium Computed: True\n",
      "\tProperties Computed: True\n",
      "\tPerformance Computed: False\n",
      "Composition:\n",
      "\tWATER - 1.000 mol\n",
      "\tCARBON MONOXIDE - 1.000 mol\n",
      "State:\n",
      "\tPressure: 1.000 atm \n",
      "\tTemperature: 500.0 K \n",
      "\tEnthalpy: -9229.601 kJ/kg \n",
      "\tInt. Energy: -9365.416 kJ/kg \n",
      "\tGibbs Free Energy: -12941.005 kJ/kg \n",
      "\tEntropy: 7.423 kJ/kg-K \n",
      "\tMolar Mass: 30.610 g/mol \n",
      "\tdV_P: -1.001\n",
      "\tdV_T: 1.026\n",
      "\tCp: 1.651 kJ/kg-K\n",
      "\tCv: 1.366 kJ/kg-K\n",
      "\tgamma: 1.208\n",
      "\tSound Speed: 405.0 m/s\n",
      "\t\n",
      "\t\n",
      "[('H2O', 0.44804990720056304),\n",
      " ('CO2', 0.32396684598026537),\n",
      " ('CH4', 0.04800218103605304),\n",
      " ('H2', 0.003947889856670709),\n",
      " ('CO', 2.0850537817475025e-05),\n",
      " ('C2H6', 2.1906709927549387e-08),\n",
      " ('CH3COOH', 0.0),\n",
      " ('C4H8,cyclo-', 0.0)]\n"
     ]
    }
   ],
   "source": [
    "e2.set_state(P=1., T=500., type='TP')\n",
    "print e2\n",
    "pprint.pprint(e2.composition_sorted[0:8])"
   ]
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    "e2.reset()\n",
    "Ru = 8.314     #kJ / kmol-K\n",
    "T = np.linspace(500, 1000, 50)\n",
    "comp = {\n",
    "    \"H2O\" : [],\n",
    "    \"CO2\" : [],\n",
    "    \"CO\"  : [],\n",
    "    \"H2\"  : []\n",
    "}\n",
    "# eq_const = []\n",
    "# e2.set_state(P=1., T=300, type='TP')\n",
    "# G0 = e2.properties.G\n",
    "for i in xrange(len(T)):\n",
    "    e2.set_state(P=1., T=T[i], type='TP')\n",
    "    comp[\"H2O\"].append(e2.composition[\"H2O\"])\n",
    "    comp[\"CO2\"].append(e2.composition[\"CO2\"])\n",
    "    comp[\"CO\"].append(e2.composition[\"CO\"])\n",
    "    comp[\"H2\"].append(e2.composition[\"H2\"])\n",
    "#     eq_const.append(np.exp(-(G0-e2.properties.G) * (e2.properties.M) / Ru / T[i]))\n",
    "\n",
    "# ax = plt.subplot(211)\n",
    "for s,c in comp.items():\n",
    "    plt.plot(T, c, label=s)\n",
    "plt.ylabel('Composition (mol)')\n",
    "plt.legend(loc='best')\n",
    "\n",
    "# plt.subplot(212,sharex=ax)\n",
    "# plt.plot(T, eq_const)\n",
    "# plt.xlabel('Temperature (K)')\n",
    "# plt.ylabel('Equilibrium constant')"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Adiabatic flame temperature\n",
    "Now let's do an adiabatic flame temperature problem.  We'll Methane/Oxygen beacause it's well known.\n",
    "\n",
    "Note that\n",
    "\n",
    "$$CH_4 + 8 \\left[0.75 N_2 + 0.25 O_2\\right] \\rightarrow 2H_2O + CO_2 + 6 N_2$$\n",
    "\n",
    "such that at stoichiometric equivalence ratio is defined such that:\n",
    "\n",
    "$$\\frac{N_{CH_4}}{N_{air}} = 0.125$$\n"
   ]
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   "source": [
    "ch4 = ppp.PROPELLANTS['METHANE']\n",
    "air = ppp.PROPELLANTS['AIR (DRY AT SEA LEVEL)']\n",
    "species = ['H2', 'H2O', 'O2', 'CO2', 'CO']\n",
    "species_log = ['NO', 'H', 'O', 'OH']\n",
    "phi = np.linspace(0.5, 1.5, 50)\n",
    "T_adiabatic = []\n",
    "N_O_air = air.atoms_of('O')\n",
    "N_C_ch4 = ch4.atoms_of('C')\n",
    "N_H_ch4 = ch4.atoms_of('H')\n",
    "N_ratio_st = N_O_air / (N_C_ch4 * 2 + N_H_ch4 / 2)\n",
    "\n",
    "comp = dict()\n",
    "for s in (species + species_log):\n",
    "    comp[s] = []\n",
    "for i in xrange(len(phi)):\n",
    "    e3 = ppp.Equilibrium()\n",
    "    n_fuel = phi[i] * N_ratio_st\n",
    "    e3.add_propellants([(ch4, n_fuel), (air, 1.)])\n",
    "    e3.set_state(P=1., type='HP')\n",
    "    T_adiabatic.append(e3.properties.T)\n",
    "    for s in (species + species_log):\n",
    "        comp[s].append(e3.composition[s])\n",
    "\n",
    "plt.figure(figsize=(10,12))\n",
    "ax = plt.subplot(311)\n",
    "plt.plot(phi, T_adiabatic)\n",
    "plt.ylabel(\"Temperature (K)\")\n",
    "\n",
    "plt.subplot(312,sharex=ax)\n",
    "for s in species:\n",
    "    plt.plot(phi, comp[s], label=s)\n",
    "plt.ylabel(\"Composition\")\n",
    "plt.legend(loc='best', fontsize='small')\n",
    "\n",
    "plt.subplot(313,sharex=ax)\n",
    "for s in (species + species_log):\n",
    "    plt.semilogy(phi, comp[s], label=s)\n",
    "plt.xlabel(r\"$\\phi$\")\n",
    "plt.ylabel(\"Composition\")\n",
    "plt.legend(loc='best', fontsize='small')"
   ]
  },
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   "cell_type": "code",
   "execution_count": null,
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   "outputs": [],
   "source": []
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