notebooks/labwork-12-801-802.ipynb

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    "ChEn-3170: Computational Methods in Chemical Engineering Fall 2018 UMass Lowell; Prof. V. F. de Almeida **06Dec2018**\n",
    "\n",
    "# Laboratory Work 12 06Dec2018 Session 801-802\n",
    "$\n",
    "  \\newcommand{\\Amtrx}{\\boldsymbol{\\mathsf{A}}}\n",
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    "$"
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    "### Name: `your name`"
   ]
  },
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   "source": [
    "### Rubric for each assignment: \n",
    "\n",
    "|        Context        |  Points |\n",
    "| -----------------------     | ------- |\n",
    "| Precision of the answer     |   80%   |\n",
    "| Answer Markdown readability |   10%   |\n",
    "| Code readability            |   10%   |\n",
    "    "
   ]
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    "### <span style=\"color:red\">Guidance:</span>\n",
    " +  <span style=\"color:red\"> \n",
    "    Save your work frequently to a file locally to your computer.\n",
    "    </span>\n",
    " +  <span style=\"color:red\">\n",
    "    Before submitting, `Kernel` -> `Restart & Run All`, to verify your notebook runs correctly.\n",
    "    </span>\n",
    " +  <span style=\"color:red\">\n",
    "    Save your file again.\n",
    "    </span>"
   ]
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   "source": [
    "## <span style=\"color:blue\">Use the material covered in Notebook 15.</span>"
   ]
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    "---\n",
    "### Table of Contents\n",
    "* [Assignment 1 (50 pts)](#a1)\n",
    "* [Assignment 2 (50 pts)](#a2)\n",
    "---"
   ]
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    "## <span style=\"color:blue\">Assignment 1 (50 pts): For each item below respond in a separate notebook cell.</span><a id=\"a1\"></a>\n",
    "<span style=\"color:blue\">\n",
    "Find the equilibrium molar fraction for the following reaction mechanism in `data/ammonia-rxn.txt`:\n",
    "</span>\n",
    "\n",
    " Ammonia oxidation mechanism          |         $K_x$        |\n",
    "--------------------------------------|----------------------|\n",
    "4 NH3 + 5 O2        <=> 4 NO  + 6 H2O | 2.5e+02        |\n",
    "4 NH3 + 3 O2        <=> 2 N2  + 6 H2O | 1.8e+02        |\n",
    "4 NH3 + 6 NO        <=> 5 N2  + 6 H2O | 1.099692e+02   |\n",
    "2 NO  + 1 O2        <=> 2 NO2         | 1e+02          |\n",
    "2 NO                <=> 1 N2  + 1 O2  | 8.485281e-01   |\n",
    "1 N2  + 2 O2        <=> 2 NO2         | 1.178511e+02   |\n",
    "4 NH3 + 4 NO + 1 O2 <=> 4 N2  + 6 H2O | 1.296e+02      |\n",
    "\n",
    "<span style=\"color:blue\">\n",
    "The following reference molar fraction $\\xvec^{(0)}$ is given:\n",
    "</span>\n",
    "\n",
    "  Reference Molar Fraction    | Parameter    | Value |\n",
    "------------------------------|--------------|-------|\n",
    " NO  | $x_{NO}$     | 0.05  |\n",
    " N2  | $x_{N2}$     | 0.1   |\n",
    " NO2 | $x_{NO2}$    | 0.02  |\n",
    " O2  | $x_{O2}$     | 0.3   |\n",
    " H2O | $x_{H2O}$    | 0.03  |\n",
    " NH3 | $x_{NH3}$    | 0.5   |  \n",
    "    \n",
    "</span>\n",
    " 1. <span style=\"color:blue\">\n",
    " Use your own algorithms and demonstrate the quadratic convergence of Newton's method.\n",
    "</span>\n",
    " 2. <span style=\"color:blue\">\n",
    " Plot the normalized extent of reaction at equilibrium on the equilibrium function plot.\n",
    "</span>\n",
    " 3. <span style=\"color:blue\">\n",
    " Describe the salient steps for computing the equilibrium molar fraction.\n",
    "</span>"
   ]
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   "cell_type": "code",
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   "source": [
    "'''1.1 Find root and equilibrium molar fractions'''\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
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   "source": [
    "'''1.2 Plot equilibrium vector function and equilibrium extents of reaction'''\n"
   ]
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    "**1.3 Salient computation steps:**\n"
   ]
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   "source": [
    "## <span style=\"color:blue\">Assignment 2 (50 pts): For each item below respond in a separate notebook cell.</span><a id=\"a2\"></a>\n",
    "<span style=\"color:blue\">\n",
    "Find the equilibrium molar fraction for the following reaction mechanism in `data/ethylene-acetylene-rxn.txt`:\n",
    "</span>\n",
    "\n",
    " Ethylene and Acetylene from Ethane   |   $K_x$        |\n",
    "--------------------------------------|----------------|\n",
    "C2H6 <=> C2H4 +   H2                  | 1.134e+02      |\n",
    "C2H6 <=> C2H2 + 2 H2                  | 3.729e+02      |\n",
    "C2H4 <=> C2H2 +   H2                  | 3.276e+00      |\n",
    "\n",
    "<span style=\"color:blue\">\n",
    "for a pure stream of ethane.\n",
    "</span>\n",
    "\n",
    " 1. <span style=\"color:blue\">\n",
    " Use your own algorithms and demonstrate the quadratic convergence of Newton's method.\n",
    "</span>\n",
    " 2. <span style=\"color:blue\">\n",
    " Plot the normalized extent of reaction at equilibrium on the equilibrium function plot.\n",
    "</span>\n",
    " 3. <span style=\"color:blue\">\n",
    " If the goal of this reaction mechanism is to produce, simultaneously, ethylene and acetylene, what is your conclusion?\n",
    "</span>\n",
    " 4. <span style=\"color:blue\">\n",
    " Describe the salient steps for computing the equilibrium molar fraction.\n",
    "</span>"
   ]
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   "cell_type": "code",
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   "source": [
    "'''2.1 Find root and equilibrium molar fractions'''\n"
   ]
  },
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   "cell_type": "code",
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   "source": [
    "'''2.2 Plot equilibrium vector function'''\n"
   ]
  },
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   "source": [
    "**2.3 Simultaneous production of ethylene and acetylene**\n",
    " "
   ]
  },
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   "source": [
    "**2.4 Salient computation steps:**\n"
   ]
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